Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67374.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= 67376. 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 13-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=dmso) ---------------------------------------------------------------------- 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=21,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 0.73544 -1.50277 2.59342 F -3.55484 -0.97353 1.74944 F -6.96354 -0.98805 -1.46795 O -0.81169 0.34921 -1.23332 N -2.20516 1.99851 0.82939 N 1.58724 -1.04206 0.20803 N -1.99167 2.77073 -0.26984 N -3.86554 3.43902 0.82627 N 8.75047 0.68107 -1.71603 C -1.51753 -0.16621 -0.12885 C -0.85061 -1.52719 0.23703 C -1.38858 0.82438 1.05073 C -2.988 -0.39623 -0.48189 C -0.75654 -2.43132 -0.98711 C 0.50315 -1.34164 0.85681 C -3.93961 -0.78844 0.45859 C -3.44828 -0.21471 -1.78771 C 2.67097 -0.91427 1.04697 C -5.27685 -0.99268 0.16264 C -4.77949 -0.41006 -2.13864 C -3.331 2.40356 1.45048 C 2.39237 -1.1253 2.37848 C -5.67489 -0.79619 -1.15229 C 3.97587 -0.57669 0.47562 C -3.01576 3.6152 -0.2133 C 5.13119 -0.49803 1.26809 C 4.08582 -0.32217 -0.89985 C 6.35623 -0.17546 0.71162 C 5.3075 0.0009 -1.46618 C 6.45693 0.07796 -0.66559 C 7.71679 0.40938 -1.24312 H -1.50153 -1.99045 0.98875 H -0.34078 1.12922 1.13216 H -1.70152 0.37956 1.99682 H -0.09845 -1.98168 -1.73163 H -1.74236 -2.58038 -1.43541 H -0.35157 -3.40772 -0.71183 H -1.03399 1.29546 -1.2957 H -2.72247 0.08194 -2.53765 H -5.98032 -1.29121 0.92971 H -5.12731 -0.26737 -3.15509 H -3.7055 1.91955 2.34255 H 3.06325 -1.08595 3.22494 H -3.14084 4.39241 -0.95398 H 5.07366 -0.69651 2.33462 H 3.1911 -0.38196 -1.51038 H 7.2449 -0.11813 1.33168 H 5.38493 0.19708 -2.53075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3596 estimate D2E/DX2 ! ! R4 R(3,23) 1.3405 estimate D2E/DX2 ! ! R5 R(4,10) 1.4084 estimate D2E/DX2 ! ! R6 R(4,38) 0.974 estimate D2E/DX2 ! ! R7 R(5,7) 1.3602 estimate D2E/DX2 ! ! R8 R(5,12) 1.4472 estimate D2E/DX2 ! ! R9 R(5,21) 1.3481 estimate D2E/DX2 ! ! R10 R(6,15) 1.2984 estimate D2E/DX2 ! ! R11 R(6,18) 1.3765 estimate D2E/DX2 ! ! R12 R(7,25) 1.3286 estimate D2E/DX2 ! ! R13 R(8,21) 1.3219 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1687 estimate D2E/DX2 ! ! R16 R(10,11) 1.5591 estimate D2E/DX2 ! ! R17 R(10,12) 1.5457 estimate D2E/DX2 ! ! R18 R(10,13) 1.5297 estimate D2E/DX2 ! ! R19 R(11,14) 1.5247 estimate D2E/DX2 ! ! R20 R(11,15) 1.5004 estimate D2E/DX2 ! ! R21 R(11,32) 1.097 estimate D2E/DX2 ! ! R22 R(12,33) 1.0943 estimate D2E/DX2 ! ! R23 R(12,34) 1.0913 estimate D2E/DX2 ! ! R24 R(13,16) 1.3942 estimate D2E/DX2 ! ! R25 R(13,17) 1.3964 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0932 estimate D2E/DX2 ! ! R28 R(14,37) 1.0923 estimate D2E/DX2 ! ! R29 R(16,19) 1.3847 estimate D2E/DX2 ! ! R30 R(17,20) 1.3905 estimate D2E/DX2 ! ! R31 R(17,39) 1.085 estimate D2E/DX2 ! ! R32 R(18,22) 1.3766 estimate D2E/DX2 ! ! R33 R(18,24) 1.464 estimate D2E/DX2 ! ! R34 R(19,23) 1.3878 estimate D2E/DX2 ! ! R35 R(19,40) 1.0828 estimate D2E/DX2 ! ! R36 R(20,23) 1.387 estimate D2E/DX2 ! ! R37 R(20,41) 1.0837 estimate D2E/DX2 ! ! R38 R(21,42) 1.0818 estimate D2E/DX2 ! ! R39 R(22,43) 1.0808 estimate D2E/DX2 ! ! R40 R(24,26) 1.4032 estimate D2E/DX2 ! ! R41 R(24,27) 1.4031 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3836 estimate D2E/DX2 ! ! R44 R(26,45) 1.0864 estimate D2E/DX2 ! ! R45 R(27,29) 1.3848 estimate D2E/DX2 ! ! R46 R(27,46) 1.0848 estimate D2E/DX2 ! ! R47 R(28,30) 1.4039 estimate D2E/DX2 ! ! R48 R(28,47) 1.0851 estimate D2E/DX2 ! ! R49 R(29,30) 1.4029 estimate D2E/DX2 ! ! R50 R(29,48) 1.0853 estimate D2E/DX2 ! ! R51 R(30,31) 1.425 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0642 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9391 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7116 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4401 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1305 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9775 estimate D2E/DX2 ! ! A7 A(5,7,25) 101.8578 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.1603 estimate D2E/DX2 ! ! A9 A(4,10,11) 106.8035 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.7897 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.8428 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1595 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.5173 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.6524 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.83 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.0195 estimate D2E/DX2 ! ! A17 A(10,11,32) 105.9992 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.4448 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6549 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.7306 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8634 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0048 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5471 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.373 estimate D2E/DX2 ! ! A25 A(10,12,34) 112.1138 estimate D2E/DX2 ! ! A26 A(33,12,34) 108.8825 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8704 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.873 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2563 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.9266 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7604 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.5238 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.6871 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.4721 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4091 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8336 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0306 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.1314 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0501 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.1369 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8097 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2295 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4773 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.2917 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5792 estimate D2E/DX2 ! ! A46 A(6,18,24) 119.0344 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.3864 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2958 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1082 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5959 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5341 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7003 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7655 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.8237 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.3163 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8587 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.5434 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.676 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.779 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.59 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.536 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.874 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7632 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.6209 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.6159 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.7009 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.1372 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.1596 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9913 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.0398 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9682 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8209 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.4941 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6849 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0075 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5031 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.4893 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1499 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4166 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.4335 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4145 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1964 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.389 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9573 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 180.0044 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.4194 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8537 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4046 estimate D2E/DX2 ! ! D4 D(15,1,22,43) -179.9772 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.1501 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.2676 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 77.6143 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.271 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0193 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.1401 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0714 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 177.9693 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.048 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.7405 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -12.8426 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.4244 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9681 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.4753 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9172 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3061 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.9324 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0174 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.9488 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3334 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.1358 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1217 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2928 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4785 estimate D2E/DX2 ! ! D29 D(21,8,25,44) -179.9357 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -52.3688 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.4803 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -171.2809 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -170.3568 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.5077 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7311 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 67.7222 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.4287 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -51.1899 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.6674 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.9233 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.1252 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -169.5762 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.8331 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -49.3688 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -48.3302 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.9209 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 71.8772 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.1505 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.6343 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.2596 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -111.9556 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3654 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4194 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1479 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.9772 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1445 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.5982 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.2767 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.1094 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -179.1706 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.7043 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.4629 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 102.7086 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -76.4785 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -133.2269 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 47.586 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -13.4874 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 167.3255 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.195 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.5138 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.5991 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2803 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.7081 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.7365 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0904 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.465 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.5906 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.2651 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2598 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5959 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1041 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9571 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6474 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4138 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3339 estimate D2E/DX2 ! ! D86 D(6,18,22,43) 179.8624 estimate D2E/DX2 ! ! D87 D(24,18,22,1) -179.7406 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.212 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -176.7555 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 3.2867 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 3.3219 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -176.6358 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.933 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0449 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.212 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.81 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8936 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1286 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0464 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9314 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.895 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.4115 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.0632 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.6304 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.9226 estimate D2E/DX2 ! ! D106 D(18,24,27,46) 0.056 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.0365 estimate D2E/DX2 ! ! D108 D(26,24,27,46) -179.903 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.0498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9178 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.647 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.221 estimate D2E/DX2 ! ! D113 D(24,27,29,30) -0.0031 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.9635 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8605 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0999 estimate D2E/DX2 ! ! D117 D(26,28,30,29) 0.009 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9455 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.8783 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.0762 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0172 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.9717 estimate D2E/DX2 ! ! D123 D(48,29,30,28) 179.978 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0676 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 0.735437 -1.502767 2.593423 2 9 0 -3.554844 -0.973530 1.749444 3 9 0 -6.963536 -0.988048 -1.467946 4 8 0 -0.811691 0.349206 -1.233319 5 7 0 -2.205158 1.998514 0.829386 6 7 0 1.587236 -1.042058 0.208030 7 7 0 -1.991666 2.770734 -0.269836 8 7 0 -3.865535 3.439025 0.826272 9 7 0 8.750474 0.681073 -1.716028 10 6 0 -1.517532 -0.166205 -0.128851 11 6 0 -0.850610 -1.527192 0.237031 12 6 0 -1.388575 0.824378 1.050729 13 6 0 -2.988003 -0.396234 -0.481891 14 6 0 -0.756539 -2.431319 -0.987106 15 6 0 0.503154 -1.341635 0.856811 16 6 0 -3.939606 -0.788441 0.458591 17 6 0 -3.448278 -0.214712 -1.787705 18 6 0 2.670967 -0.914267 1.046966 19 6 0 -5.276850 -0.992679 0.162635 20 6 0 -4.779491 -0.410060 -2.138641 21 6 0 -3.331000 2.403561 1.450478 22 6 0 2.392372 -1.125303 2.378477 23 6 0 -5.674888 -0.796187 -1.152289 24 6 0 3.975867 -0.576685 0.475621 25 6 0 -3.015759 3.615201 -0.213304 26 6 0 5.131190 -0.498026 1.268091 27 6 0 4.085822 -0.322165 -0.899848 28 6 0 6.356225 -0.175455 0.711618 29 6 0 5.307505 0.000897 -1.466175 30 6 0 6.456929 0.077956 -0.665585 31 6 0 7.716786 0.409382 -1.243120 32 1 0 -1.501529 -1.990452 0.988746 33 1 0 -0.340776 1.129224 1.132161 34 1 0 -1.701523 0.379557 1.996821 35 1 0 -0.098449 -1.981682 -1.731625 36 1 0 -1.742363 -2.580379 -1.435411 37 1 0 -0.351570 -3.407723 -0.711828 38 1 0 -1.033995 1.295456 -1.295699 39 1 0 -2.722468 0.081944 -2.537647 40 1 0 -5.980317 -1.291208 0.929714 41 1 0 -5.127312 -0.267368 -3.155089 42 1 0 -3.705500 1.919545 2.342547 43 1 0 3.063253 -1.085947 3.224941 44 1 0 -3.140841 4.392413 -0.953984 45 1 0 5.073657 -0.696508 2.334617 46 1 0 3.191101 -0.381959 -1.510383 47 1 0 7.244895 -0.118132 1.331683 48 1 0 5.384932 0.197079 -2.530745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404419 0.000000 3 F 8.719738 4.687322 0.000000 4 O 4.524087 4.262792 6.299881 0.000000 5 N 4.900805 3.391343 6.069551 2.986088 0.000000 6 N 2.574474 5.368579 8.713640 3.125372 4.900348 7 N 5.822212 4.532166 6.346921 2.860846 1.360217 8 N 6.979475 4.518785 5.870266 4.807792 2.198166 9 N 9.358490 12.890619 15.804354 9.580091 11.324339 10 C 3.777968 2.886244 5.668118 1.408442 2.465169 11 C 2.840550 3.147510 6.369104 2.384180 3.823125 12 C 3.508124 2.900586 6.380345 2.403218 1.447203 13 C 4.954390 2.373486 4.138528 2.420053 2.840266 14 C 3.988532 4.176645 6.390700 2.791949 5.002156 15 C 1.759472 4.171288 7.828217 2.992725 4.300268 16 C 5.188815 1.359633 3.591036 3.733718 3.303470 17 C 6.193290 3.619197 3.613493 2.752624 3.645940 18 C 2.546397 6.265597 9.957604 4.350284 5.684033 19 C 6.505115 2.341716 2.346002 4.866928 4.339019 20 C 7.348528 4.115151 2.356683 4.139992 4.608427 21 C 5.753402 3.397680 5.763291 4.215455 1.348087 22 C 1.712926 5.982315 10.116661 5.048293 5.770199 23 C 7.458008 3.598068 1.340546 4.996917 4.876107 24 C 3.980339 7.647988 11.118328 5.167055 6.705361 25 C 6.938500 5.019905 6.192655 4.070021 2.087571 26 C 4.699857 8.712347 12.410013 6.503283 7.761905 27 C 4.982152 8.113125 11.083973 4.954551 6.924755 28 C 6.074225 9.997164 13.521348 7.445607 8.833872 29 C 6.296439 9.477919 12.310827 6.133523 8.105565 30 C 6.771653 10.352468 13.486624 7.295803 8.997513 31 C 8.192351 11.743829 14.748397 8.528695 10.259902 32 H 2.795862 2.414310 6.072369 3.299613 4.053682 33 H 3.197014 3.890096 7.423230 2.534893 2.079245 34 H 3.136535 2.307994 6.446994 3.350601 2.058537 35 H 4.430662 5.008081 6.941632 2.487983 5.180633 36 H 4.851004 4.001294 5.458683 3.080497 5.129303 37 H 3.966753 4.716367 7.081288 3.820756 5.919335 38 H 5.107466 4.558056 6.356376 0.974012 2.526242 39 H 6.387198 4.492886 4.502866 2.328899 3.908678 40 H 6.921997 2.579883 2.609099 5.838182 5.008409 41 H 8.303218 5.198631 2.595679 4.764236 5.435922 42 H 5.612226 2.957085 5.795580 4.860752 2.132350 43 H 2.447709 6.781514 11.071101 6.078728 6.558105 44 H 7.897010 6.022729 6.620160 4.674451 3.128364 45 H 4.420089 8.652757 12.626896 6.961394 7.906327 46 H 4.911998 7.515597 10.172797 4.078445 6.345138 47 H 6.773643 10.841614 14.507729 8.467952 9.697216 48 H 7.124912 9.980478 12.450652 6.332819 8.493828 6 7 8 9 10 6 N 0.000000 7 N 5.251122 0.000000 8 N 7.084846 2.271442 0.000000 9 N 7.614667 11.038647 13.161811 0.000000 10 C 3.243484 2.978303 4.407160 10.424440 0.000000 11 C 2.485818 4.475611 5.839545 10.043490 1.559147 12 C 3.612364 2.428150 3.608613 10.510747 1.545734 13 C 4.671819 3.326761 4.146151 11.852237 1.529652 14 C 2.975177 5.394569 6.885865 10.030035 2.538987 15 C 1.298421 4.940146 6.476194 8.872944 2.536994 16 C 5.538329 4.122233 4.244072 12.958648 2.568795 17 C 5.479403 3.652196 4.511848 12.231808 2.545963 18 C 1.376451 6.087146 7.856571 6.865832 4.414257 19 C 6.864414 5.014254 4.698109 14.251198 3.860116 20 C 6.814800 4.624051 4.943833 13.580469 3.839153 21 C 6.132293 2.210907 1.321948 12.607765 3.519466 22 C 2.316466 6.435251 7.899610 7.775180 4.742775 23 C 7.392521 5.202670 5.012533 14.511760 4.327576 24 C 2.448211 6.882759 8.816829 5.402051 5.541779 25 C 6.561642 1.328566 1.354207 12.219310 4.068273 26 C 3.738892 7.986557 9.830393 4.836782 6.801989 27 C 2.826406 6.848270 8.963823 4.840621 5.658298 28 C 4.873177 8.906771 10.842601 3.515613 7.918492 29 C 4.210834 7.898172 10.060850 3.518395 6.956830 30 C 5.072627 8.876172 10.957905 2.593748 7.996232 31 C 6.464047 10.038790 12.149538 1.168747 9.319095 32 H 3.324069 4.949056 5.924031 10.934186 2.139429 33 H 3.047247 2.717644 4.225243 9.537497 2.157091 34 H 4.004585 3.307513 3.926000 11.095963 2.202315 35 H 2.736181 5.320391 7.079395 9.240884 2.806891 36 H 4.019149 5.482256 6.771728 10.991608 2.754248 37 H 3.193975 6.407699 7.848035 10.028653 3.493819 38 H 3.820474 2.036166 4.137060 9.812746 1.931785 39 H 5.232177 3.592580 4.888000 11.517917 2.704764 40 H 7.605969 5.817872 5.182481 15.095895 4.722567 41 H 7.549561 5.233261 5.583965 13.984398 4.711567 42 H 6.429643 3.238255 2.152561 13.158918 3.904531 43 H 3.358914 7.255319 8.616095 7.738218 5.751299 44 H 7.296469 2.102024 2.145563 12.480310 4.908867 45 H 4.098403 8.289978 9.964281 5.641315 7.056463 46 H 2.441528 6.191890 8.357989 5.663829 4.911864 47 H 5.841690 9.809407 11.676920 3.491996 8.883445 48 H 4.843433 8.133241 10.361029 3.496411 7.317450 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.522769 2.529227 0.000000 14 C 1.524732 3.892532 3.062065 0.000000 15 C 1.500412 2.882335 3.856693 2.484807 0.000000 16 C 3.183824 3.075642 1.394231 3.862771 4.494744 17 C 3.545425 3.657703 1.396407 3.577676 4.886434 18 C 3.665130 4.416195 5.884701 4.264586 2.217705 19 C 4.459018 4.382818 2.451526 4.881066 5.831989 20 C 4.725242 4.816039 2.440172 4.647113 6.143851 21 C 4.803708 2.535080 3.419144 5.995476 5.392557 22 C 3.906947 4.456426 6.136911 4.790456 2.435449 23 C 5.073287 5.084486 2.797990 5.185663 6.519371 24 C 4.924964 5.574134 7.031705 5.289131 3.576337 25 C 5.597756 3.469034 4.020512 6.501019 6.172367 26 C 6.156639 6.656075 8.306268 6.594611 4.722239 27 C 5.207009 5.923541 7.086549 5.282481 4.118335 28 C 7.347850 7.816431 9.422728 7.652842 5.969882 29 C 6.569501 7.200723 8.363132 6.551169 5.502767 30 C 7.536003 8.065656 9.458612 7.644211 6.307168 31 C 8.907381 9.399019 10.762016 8.940490 7.714419 32 H 1.096987 2.817777 2.629431 2.157166 2.111190 33 H 2.849164 1.094278 3.455430 4.164327 2.625487 34 H 2.730679 1.091280 2.898430 4.206880 3.020385 35 H 2.155902 4.156909 3.524912 1.090672 2.733420 36 H 2.168292 4.230653 2.689109 1.093181 3.439639 37 H 2.164664 4.700284 4.009079 1.092311 2.731282 38 H 3.217178 2.419373 2.709658 3.749808 3.735020 39 H 3.713759 3.899605 2.127274 3.547611 4.894237 40 H 5.181640 5.057118 3.427470 5.679957 6.484077 41 H 5.602126 5.732274 3.426257 5.337274 6.996538 42 H 4.946068 2.869900 3.722242 6.221975 5.527701 43 H 4.943746 5.309926 7.129797 5.843131 3.496788 44 H 6.457972 4.451987 4.814288 7.228369 7.031144 45 H 6.339309 6.761797 8.544779 6.930700 4.846607 46 H 4.549774 5.384048 6.264130 4.478566 3.708051 47 H 8.289808 8.689307 10.396085 8.645841 6.868299 48 H 7.036738 7.687708 8.640362 6.856308 6.137991 16 17 18 19 20 16 C 0.000000 17 C 2.369897 0.000000 18 C 6.637898 6.780110 0.000000 19 C 1.384747 2.784373 7.997249 0.000000 20 C 2.755756 1.390484 8.118598 2.425424 0.000000 21 C 3.397516 4.165926 6.869819 4.120597 4.785015 22 C 6.625208 7.231835 1.376616 7.984016 8.505971 23 C 2.367741 2.387396 8.631568 1.387829 1.386982 24 C 7.918323 7.769916 1.463954 9.267350 9.138841 25 C 4.549395 4.163417 7.378564 5.146496 4.797958 26 C 9.111475 9.111829 2.504965 10.478264 10.480227 27 C 8.152930 7.586995 2.478404 9.446591 8.951877 28 C 10.317166 10.118124 3.773517 11.674659 11.497095 29 C 9.478230 8.764337 3.755627 10.754942 10.117736 30 C 10.492967 9.972860 4.272101 11.811595 11.343068 31 C 11.840696 11.195746 5.697090 13.144447 12.555094 32 H 2.769497 3.827762 4.309442 3.991373 4.798252 33 H 4.133124 4.470833 3.640564 5.459604 5.724485 34 H 2.956245 4.210338 4.657776 4.246202 5.215307 35 H 4.579886 3.787701 4.065662 5.601980 4.954575 36 H 3.409716 2.937795 5.330629 4.191317 3.798548 37 H 4.593966 4.576290 4.294928 5.554773 5.534281 38 H 3.982805 2.889886 4.908941 5.036280 4.200961 39 H 3.349095 1.084997 6.552177 3.869264 2.152352 40 H 2.153888 3.867096 8.660286 1.082772 3.410749 41 H 3.839381 2.166026 8.881942 3.399372 1.083747 42 H 3.307156 4.656200 7.097066 3.962601 5.163484 43 H 7.535333 8.263517 2.219671 8.885029 9.525412 44 H 5.429055 4.692037 8.120454 5.899880 5.210790 45 H 9.206891 9.478873 2.734663 10.580086 10.824815 46 H 7.408716 6.647273 2.663442 8.653217 7.995363 47 H 11.238535 11.139293 4.651420 12.606570 12.518555 48 H 9.841463 8.873966 4.626090 11.060896 10.190086 21 22 23 24 25 21 C 0.000000 22 C 6.787566 0.000000 23 C 4.744112 8.812225 0.000000 24 C 7.951259 2.535606 9.789553 0.000000 25 C 2.082215 7.644448 5.235743 8.181037 0.000000 26 C 8.947689 3.021185 11.077836 1.403199 9.245861 27 C 8.243959 3.776270 9.775474 1.403134 8.149027 28 C 10.051844 4.403721 12.190453 2.425445 10.151780 29 C 9.428861 4.954561 11.015753 2.424342 9.160218 30 C 10.280550 5.218694 12.173003 2.808305 10.121684 31 C 11.544947 6.619714 13.446136 4.233305 11.248347 32 H 4.781999 4.224015 4.840168 5.680132 5.929685 33 H 3.265991 3.755835 6.113810 4.687705 3.891772 34 H 2.655236 4.378383 5.204507 5.954931 4.132948 35 H 6.309162 4.881651 5.730419 4.842107 6.491617 36 H 5.974260 5.810251 4.327615 6.353345 6.442072 37 H 6.879214 4.721085 5.945741 5.305801 7.527808 38 H 3.747748 5.576705 5.092487 5.633933 3.237311 39 H 4.654606 7.196340 3.377442 7.374366 4.239398 40 H 4.576177 8.498727 2.161728 9.992114 5.845335 41 H 5.618883 9.375609 2.142591 9.805386 5.309152 42 H 1.081808 6.815896 4.844334 8.289751 3.143782 43 H 7.497457 1.080801 9.777485 2.941254 8.418831 44 H 3.126201 8.495112 5.777741 8.796774 1.080884 45 H 9.001688 2.715710 11.300428 2.162260 9.514273 46 H 7.685286 4.039030 8.882881 2.144292 7.495653 47 H 10.873022 5.065289 13.173863 3.410228 11.027501 48 H 9.832913 5.899540 11.189564 3.409166 9.360860 26 27 28 29 30 26 C 0.000000 27 C 2.413230 0.000000 28 C 1.383627 2.788024 0.000000 29 C 2.784999 1.384776 2.423571 0.000000 30 C 2.414217 2.416014 1.403940 1.402875 0.000000 31 C 3.716837 3.719798 2.452379 2.453823 1.425002 32 H 6.804288 6.129312 8.069406 7.507000 8.387620 33 H 5.710414 5.082358 6.835852 6.318825 7.109560 34 H 6.927277 6.509721 8.178453 7.827017 8.587183 35 H 6.208756 4.577551 7.134053 5.764150 6.953526 36 H 7.674037 6.273285 8.716681 7.507634 8.653772 37 H 6.515142 5.408000 7.580783 6.649275 7.649036 38 H 6.913690 5.383858 7.797965 6.474532 7.615333 39 H 8.746425 7.014164 9.646069 8.101548 9.368349 40 H 11.144919 10.276843 12.388815 11.611406 12.613670 41 H 11.173835 9.485302 12.117405 10.574015 11.853755 42 H 9.224218 8.731729 10.406117 9.971050 10.757103 43 H 2.907108 4.317742 4.241398 5.312670 5.292249 44 H 9.863088 8.628721 10.669298 9.535319 10.526866 45 H 1.086362 3.402604 2.133214 3.871315 3.393295 46 H 3.390772 1.084829 3.872718 2.151209 3.404532 47 H 2.148514 3.873126 1.085127 3.405240 2.156020 48 H 3.870234 2.148750 3.405159 1.085261 2.154574 31 32 33 34 35 31 C 0.000000 32 H 9.783545 0.000000 33 H 8.431159 3.331710 0.000000 34 H 9.960053 2.583245 1.777996 0.000000 35 H 8.187412 3.060903 4.235296 4.695381 0.000000 36 H 9.922255 2.506502 4.724196 4.532450 1.774439 37 H 8.941528 2.494597 4.897377 4.847952 1.771341 38 H 8.795684 4.029202 2.530354 3.482119 3.435828 39 H 10.524307 4.268602 4.498527 4.657500 3.434196 40 H 13.972253 4.533428 6.140350 4.715745 6.492754 41 H 13.003248 5.769462 6.575858 6.220669 5.500417 42 H 12.066740 4.688106 3.662104 2.550885 6.695466 43 H 6.622307 5.162938 4.568821 5.134109 5.946953 44 H 11.568760 6.870408 4.779202 5.184776 7.105629 45 H 4.583593 6.835110 5.839117 6.868412 6.703482 46 H 4.602116 5.554608 4.662710 6.067797 3.664587 47 H 2.670311 8.951152 7.690131 8.984904 8.171987 48 H 2.672189 8.037130 6.860722 8.411302 5.954247 36 37 38 39 40 36 H 0.000000 37 H 1.772675 0.000000 38 H 3.942512 4.788163 0.000000 39 H 3.043599 4.597015 2.421980 0.000000 40 H 5.021557 6.233545 6.009109 4.951941 0.000000 41 H 4.445806 6.216033 4.759726 2.507295 4.296683 42 H 6.194852 6.996988 4.556672 5.306545 4.180888 43 H 6.859020 5.705244 6.549405 8.248997 9.332543 44 H 7.127927 8.287388 3.761211 4.611200 6.626801 45 H 8.013751 6.787091 7.379060 9.226294 11.158753 46 H 5.401642 4.726886 4.550961 6.020031 9.533924 47 H 9.720611 8.526642 8.800079 10.693927 13.283219 48 H 7.727378 7.015020 6.628303 8.108220 11.973248 41 42 43 44 45 41 H 0.000000 42 H 6.085075 0.000000 43 H 10.414423 7.458392 0.000000 44 H 5.523087 4.159451 9.271819 0.000000 45 H 11.592273 9.160644 2.232950 10.207350 0.000000 46 H 8.480223 8.228311 4.789075 7.949698 4.292666 47 H 13.161493 11.184146 4.691186 11.551312 2.460624 48 H 10.541005 10.457142 6.337529 9.632020 4.956525 46 47 48 46 H 0.000000 47 H 4.957841 0.000000 48 H 2.487834 4.298508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2923047 0.0611474 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9258649080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1606 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 1267. Error on total polarization charges = 0.01018 SCF Done: E(RM06L) = -1795.28980165 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58353 -24.54576 -24.53830 -18.99393 -14.29173 Alpha occ. eigenvalues -- -14.23029 -14.20002 -14.19686 -14.19537 -10.16414 Alpha occ. eigenvalues -- -10.16122 -10.15232 -10.13814 -10.13716 -10.12219 Alpha occ. eigenvalues -- -10.12042 -10.11391 -10.11334 -10.11256 -10.10331 Alpha occ. eigenvalues -- -10.09901 -10.09630 -10.09208 -10.09134 -10.08557 Alpha occ. eigenvalues -- -10.08477 -10.08361 -10.08222 -10.08055 -10.07699 Alpha occ. eigenvalues -- -10.05903 -7.93749 -5.84887 -5.84484 -5.84095 Alpha occ. eigenvalues -- -1.21604 -1.21362 -1.05746 -1.01474 -0.94189 Alpha occ. eigenvalues -- -0.88649 -0.87282 -0.84540 -0.84343 -0.82140 Alpha occ. eigenvalues -- -0.79425 -0.77555 -0.76731 -0.74068 -0.73338 Alpha occ. eigenvalues -- -0.73229 -0.71178 -0.69650 -0.64133 -0.62736 Alpha occ. eigenvalues -- -0.60657 -0.60330 -0.60030 -0.59334 -0.57606 Alpha occ. eigenvalues -- -0.56631 -0.55514 -0.53038 -0.52595 -0.51162 Alpha occ. eigenvalues -- -0.50937 -0.50457 -0.48506 -0.48229 -0.46534 Alpha occ. eigenvalues -- -0.46254 -0.44842 -0.44317 -0.43854 -0.43202 Alpha occ. eigenvalues -- -0.42647 -0.42289 -0.41748 -0.41138 -0.40831 Alpha occ. eigenvalues -- -0.40347 -0.40116 -0.39957 -0.39540 -0.39041 Alpha occ. eigenvalues -- -0.38088 -0.37504 -0.37256 -0.36086 -0.35621 Alpha occ. eigenvalues -- -0.34640 -0.34248 -0.33935 -0.33404 -0.33325 Alpha occ. eigenvalues -- -0.33038 -0.32793 -0.32762 -0.32606 -0.31799 Alpha occ. eigenvalues -- -0.30762 -0.29975 -0.28213 -0.27900 -0.26364 Alpha occ. eigenvalues -- -0.26238 -0.26065 -0.25398 -0.25181 -0.24630 Alpha occ. eigenvalues -- -0.24249 -0.22884 -0.21184 Alpha virt. eigenvalues -- -0.08860 -0.05720 -0.04213 -0.04090 -0.03473 Alpha virt. eigenvalues -- -0.03023 -0.01052 0.00137 0.00611 0.01065 Alpha virt. eigenvalues -- 0.05919 0.06826 0.07644 0.08120 0.09030 Alpha virt. eigenvalues -- 0.10351 0.10885 0.10924 0.11570 0.11887 Alpha virt. eigenvalues -- 0.12680 0.12834 0.13526 0.13847 0.14627 Alpha virt. eigenvalues -- 0.14849 0.15125 0.15379 0.15685 0.16558 Alpha virt. eigenvalues -- 0.17073 0.17465 0.18125 0.18696 0.19325 Alpha virt. eigenvalues -- 0.19803 0.20039 0.20268 0.21125 0.22107 Alpha virt. eigenvalues -- 0.22935 0.23291 0.23983 0.24895 0.25297 Alpha virt. eigenvalues -- 0.27303 0.28490 0.28840 0.29462 0.30663 Alpha virt. eigenvalues -- 0.31596 0.31924 0.32471 0.33841 0.34924 Alpha virt. eigenvalues -- 0.36368 0.37276 0.37734 0.38443 0.39026 Alpha virt. eigenvalues -- 0.40626 0.41829 0.42957 0.44063 0.46725 Alpha virt. eigenvalues -- 0.47441 0.48685 0.49191 0.49803 0.50376 Alpha virt. eigenvalues -- 0.50558 0.50975 0.51202 0.52040 0.52767 Alpha virt. eigenvalues -- 0.52912 0.53552 0.54188 0.54449 0.55071 Alpha virt. eigenvalues -- 0.55359 0.55988 0.56581 0.57131 0.57258 Alpha virt. eigenvalues -- 0.57349 0.57704 0.57934 0.58456 0.58921 Alpha virt. eigenvalues -- 0.59472 0.59896 0.60658 0.60730 0.61727 Alpha virt. eigenvalues -- 0.62204 0.63004 0.63361 0.63880 0.64217 Alpha virt. eigenvalues -- 0.64345 0.64414 0.64926 0.65524 0.66339 Alpha virt. eigenvalues -- 0.67364 0.68658 0.69719 0.70316 0.71408 Alpha virt. eigenvalues -- 0.71638 0.71891 0.72929 0.73248 0.73579 Alpha virt. eigenvalues -- 0.74973 0.75682 0.76393 0.76755 0.76990 Alpha virt. eigenvalues -- 0.77127 0.77417 0.78706 0.79043 0.79497 Alpha virt. eigenvalues -- 0.80308 0.80466 0.80704 0.81097 0.81431 Alpha virt. eigenvalues -- 0.82161 0.82291 0.82996 0.83888 0.84548 Alpha virt. eigenvalues -- 0.84742 0.85317 0.85854 0.86124 0.86587 Alpha virt. eigenvalues -- 0.86636 0.87701 0.88025 0.88395 0.89177 Alpha virt. eigenvalues -- 0.90269 0.91805 0.91985 0.93141 0.93570 Alpha virt. eigenvalues -- 0.93974 0.95512 0.95761 0.95925 0.97626 Alpha virt. eigenvalues -- 0.98150 0.99313 0.99965 1.00786 1.01501 Alpha virt. eigenvalues -- 1.02666 1.03153 1.04779 1.06254 1.08299 Alpha virt. eigenvalues -- 1.08739 1.10513 1.10762 1.11961 1.12845 Alpha virt. eigenvalues -- 1.14091 1.14668 1.15728 1.16288 1.17022 Alpha virt. eigenvalues -- 1.17555 1.18440 1.19385 1.20011 1.20784 Alpha virt. eigenvalues -- 1.21361 1.22304 1.23033 1.23767 1.25276 Alpha virt. eigenvalues -- 1.26349 1.27014 1.28194 1.28832 1.30251 Alpha virt. eigenvalues -- 1.30569 1.30928 1.31498 1.32728 1.33239 Alpha virt. eigenvalues -- 1.33500 1.33897 1.34514 1.35438 1.35993 Alpha virt. eigenvalues -- 1.36420 1.36777 1.37401 1.38537 1.39731 Alpha virt. eigenvalues -- 1.40801 1.41307 1.41866 1.43025 1.44428 Alpha virt. eigenvalues -- 1.44891 1.45918 1.47535 1.48171 1.48558 Alpha virt. eigenvalues -- 1.49989 1.51238 1.51834 1.52971 1.53994 Alpha virt. eigenvalues -- 1.57204 1.58213 1.59239 1.60523 1.61734 Alpha virt. eigenvalues -- 1.63098 1.63935 1.65054 1.67807 1.69144 Alpha virt. eigenvalues -- 1.70792 1.72016 1.72891 1.73468 1.74373 Alpha virt. eigenvalues -- 1.74788 1.75235 1.75532 1.77048 1.78284 Alpha virt. eigenvalues -- 1.78639 1.78832 1.79119 1.79951 1.80936 Alpha virt. eigenvalues -- 1.81073 1.81348 1.83100 1.84121 1.84483 Alpha virt. eigenvalues -- 1.85589 1.86017 1.86417 1.87617 1.88534 Alpha virt. eigenvalues -- 1.89704 1.90182 1.90744 1.91398 1.91881 Alpha virt. eigenvalues -- 1.91933 1.92243 1.92837 1.93289 1.94929 Alpha virt. eigenvalues -- 1.95208 1.96257 1.96963 1.97074 1.97834 Alpha virt. eigenvalues -- 1.98977 1.99967 2.01335 2.02476 2.03497 Alpha virt. eigenvalues -- 2.04265 2.04399 2.05014 2.05225 2.06637 Alpha virt. eigenvalues -- 2.08144 2.08169 2.08919 2.09491 2.10445 Alpha virt. eigenvalues -- 2.11067 2.11474 2.13401 2.13894 2.14694 Alpha virt. eigenvalues -- 2.17886 2.18841 2.20668 2.21423 2.22583 Alpha virt. eigenvalues -- 2.23887 2.24192 2.24768 2.25821 2.26368 Alpha virt. eigenvalues -- 2.26907 2.27248 2.28004 2.29045 2.30388 Alpha virt. eigenvalues -- 2.30582 2.31170 2.31802 2.32946 2.33209 Alpha virt. eigenvalues -- 2.35230 2.35840 2.36610 2.37883 2.38535 Alpha virt. eigenvalues -- 2.39775 2.40346 2.41360 2.41759 2.42478 Alpha virt. eigenvalues -- 2.43160 2.45508 2.46696 2.47269 2.48277 Alpha virt. eigenvalues -- 2.49030 2.49385 2.49542 2.50512 2.51402 Alpha virt. eigenvalues -- 2.52299 2.53881 2.55245 2.55841 2.57367 Alpha virt. eigenvalues -- 2.57921 2.58225 2.59612 2.60127 2.60336 Alpha virt. eigenvalues -- 2.61168 2.61856 2.62136 2.62628 2.63150 Alpha virt. eigenvalues -- 2.63807 2.66113 2.66520 2.67690 2.68232 Alpha virt. eigenvalues -- 2.69987 2.71060 2.71262 2.72090 2.72792 Alpha virt. eigenvalues -- 2.74677 2.76009 2.77840 2.78579 2.79042 Alpha virt. eigenvalues -- 2.81058 2.81966 2.82245 2.83115 2.85166 Alpha virt. eigenvalues -- 2.85965 2.86212 2.87345 2.89945 2.92966 Alpha virt. eigenvalues -- 2.93315 2.95357 2.96179 2.97250 2.98274 Alpha virt. eigenvalues -- 3.01002 3.02087 3.05751 3.08721 3.09747 Alpha virt. eigenvalues -- 3.10936 3.11606 3.13396 3.15205 3.17132 Alpha virt. eigenvalues -- 3.17796 3.22925 3.23481 3.25138 3.25564 Alpha virt. eigenvalues -- 3.30803 3.31233 3.32414 3.35855 3.37097 Alpha virt. eigenvalues -- 3.40985 3.42304 3.44300 3.46857 3.47725 Alpha virt. eigenvalues -- 3.50791 3.51276 3.51829 3.52904 3.55003 Alpha virt. eigenvalues -- 3.57702 3.59164 3.62583 3.80817 3.86392 Alpha virt. eigenvalues -- 3.89756 4.03604 4.11523 4.14232 4.16304 Alpha virt. eigenvalues -- 4.17120 4.17708 4.22012 4.23077 4.23312 Alpha virt. eigenvalues -- 4.25127 4.27032 4.31388 4.36430 4.41125 Alpha virt. eigenvalues -- 4.43786 4.45026 4.49849 4.51349 4.52301 Alpha virt. eigenvalues -- 4.52835 4.57222 4.60838 4.68788 4.72989 Alpha virt. eigenvalues -- 4.73028 4.85204 4.95688 5.00410 5.36167 Alpha virt. eigenvalues -- 5.74685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.389774 -0.000057 -0.000000 0.000056 0.000078 -0.080564 2 F -0.000057 9.162735 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135482 0.000000 -0.000000 -0.000000 4 O 0.000056 0.000015 0.000000 8.275786 -0.003616 0.002375 5 N 0.000078 -0.001310 -0.000000 -0.003616 6.765687 0.000006 6 N -0.080564 -0.000000 -0.000000 0.002375 0.000006 6.927817 7 N -0.000003 -0.000005 0.000000 -0.011786 0.253097 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082161 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002930 -0.000613 0.000000 0.208754 -0.040595 -0.002710 11 C -0.064392 -0.004480 -0.000000 -0.065446 0.003446 -0.062286 12 C 0.002625 -0.000001 -0.000000 -0.044931 0.230267 -0.002140 13 C -0.000266 -0.053064 0.000065 -0.052842 -0.011579 -0.000006 14 C 0.004045 0.000079 -0.000000 -0.002497 -0.000083 -0.004801 15 C 0.271588 -0.000036 0.000000 -0.000504 0.000419 0.436423 16 C -0.000034 0.241069 0.002946 0.002605 0.000703 -0.000001 17 C 0.000003 0.003022 0.003027 -0.006118 0.000485 0.000002 18 C -0.088304 -0.000000 -0.000000 0.000251 -0.000004 0.422191 19 C -0.000001 -0.034709 -0.032383 -0.000065 -0.000010 0.000000 20 C -0.000000 -0.000028 -0.036837 0.000834 0.000005 0.000000 21 C 0.000001 0.000542 0.000000 -0.000170 0.374878 -0.000000 22 C 0.310434 0.000000 0.000000 -0.000010 -0.000001 -0.115049 23 C -0.000000 0.002391 0.257603 -0.000011 0.000023 0.000000 24 C 0.002557 0.000000 -0.000000 0.000009 -0.000000 -0.062674 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113875 -0.000000 26 C 0.000239 0.000000 0.000000 0.000000 0.000000 0.004401 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008325 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000122 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003922 0.010109 0.000000 0.003106 -0.000025 0.003290 33 H -0.003696 0.000191 0.000000 -0.000470 -0.035639 0.000935 34 H -0.000195 0.008093 0.000000 0.003524 -0.032038 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006163 -0.000002 0.005998 36 H -0.000143 0.000008 0.000000 -0.000324 -0.000001 0.000234 37 H 0.000494 0.000000 0.000000 0.000174 0.000001 0.000050 38 H 0.000007 0.000002 0.000000 0.284315 -0.006340 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018013 0.000034 -0.000000 40 H 0.000000 -0.000696 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000835 0.000004 -0.000001 0.000000 42 H 0.000000 0.001630 -0.000000 0.000001 -0.041492 0.000000 43 H -0.029688 0.000000 -0.000000 -0.000000 0.000000 0.003637 44 H -0.000000 -0.000000 0.000000 0.000003 0.004612 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000012 46 H 0.000092 -0.000000 -0.000000 0.000137 -0.000000 0.015253 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 -0.000004 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002930 -0.064392 0.002625 2 F -0.000005 0.000018 0.000000 -0.000613 -0.004480 -0.000001 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011786 -0.000011 -0.000000 0.208754 -0.065446 -0.044931 5 N 0.253097 -0.082161 0.000000 -0.040595 0.003446 0.230267 6 N 0.000002 0.000000 -0.000000 -0.002710 -0.062286 -0.002140 7 N 6.873550 -0.065177 0.000000 -0.000819 0.000044 -0.053709 8 N -0.065177 6.780163 0.000000 -0.000116 0.000000 0.005449 9 N 0.000000 0.000000 6.741815 -0.000000 0.000000 0.000000 10 C -0.000819 -0.000116 -0.000000 4.896142 0.345551 0.328194 11 C 0.000044 0.000000 0.000000 0.345551 5.112752 -0.051721 12 C -0.053709 0.005449 0.000000 0.328194 -0.051721 5.044035 13 C -0.000700 -0.000621 0.000000 0.298243 -0.065186 -0.069466 14 C -0.000001 -0.000000 -0.000000 -0.047160 0.345118 0.004987 15 C -0.000016 -0.000000 0.000000 -0.042501 0.333769 -0.005690 16 C 0.000036 -0.000217 0.000000 -0.049234 0.000262 -0.004099 17 C 0.000446 -0.000113 -0.000000 -0.042910 -0.002952 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000174 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 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000093 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459255 -0.000000 0.000404 -0.000007 0.000001 0.000000 44 H -0.000000 0.486620 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000404 -0.000000 0.533136 -0.000147 -0.003765 0.000017 46 H -0.000007 -0.000000 -0.000147 0.514951 0.000016 -0.003640 47 H 0.000001 -0.000000 -0.003765 0.000016 0.503198 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003640 -0.000142 0.505424 Mulliken charges: 1 1 S 0.291929 2 F -0.334879 3 F -0.327605 4 O -0.617520 5 N -0.264967 6 N -0.484703 7 N -0.338956 8 N -0.519067 9 N -0.534236 10 C 0.294116 11 C -0.121872 12 C -0.109970 13 C -0.021274 14 C -0.378166 15 C 0.060865 16 C 0.383247 17 C -0.155046 18 C 0.289859 19 C -0.285118 20 C -0.220385 21 C 0.252130 22 C -0.408011 23 C 0.424094 24 C 0.066727 25 C 0.205577 26 C -0.164958 27 C -0.154568 28 C -0.139418 29 C -0.133980 30 C 0.056682 31 C 0.272082 32 H 0.143410 33 H 0.181675 34 H 0.170627 35 H 0.154380 36 H 0.132494 37 H 0.143587 38 H 0.359818 39 H 0.163891 40 H 0.197653 41 H 0.178688 42 H 0.206860 43 H 0.208379 44 H 0.182685 45 H 0.158400 46 H 0.169154 47 H 0.183733 48 H 0.181959 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291929 2 F -0.334879 3 F -0.327605 4 O -0.257702 5 N -0.264967 6 N -0.484703 7 N -0.338956 8 N -0.519067 9 N -0.534236 10 C 0.294116 11 C 0.021537 12 C 0.242331 13 C -0.021274 14 C 0.052296 15 C 0.060865 16 C 0.383247 17 C 0.008844 18 C 0.289859 19 C -0.087465 20 C -0.041697 21 C 0.458990 22 C -0.199632 23 C 0.424094 24 C 0.066727 25 C 0.388262 26 C -0.006558 27 C 0.014585 28 C 0.044315 29 C 0.047979 30 C 0.056682 31 C 0.272082 Electronic spatial extent (au): = 17466.6270 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4337 Y= -3.0279 Z= 5.2792 Tot= 8.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.7909 YY= -188.6229 ZZ= -166.5085 XY= -1.1799 XZ= 27.8329 YZ= -5.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4835 YY= 15.6845 ZZ= 37.7990 XY= -1.1799 XZ= 27.8329 YZ= -5.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -670.1844 YYY= 21.0732 ZZZ= -37.1679 XYY= 10.6246 XXY= -119.5027 XXZ= 232.3248 XZZ= -28.2424 YZZ= 13.9523 YYZ= -37.6333 XYZ= 29.4009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26683.6358 YYYY= -2592.5976 ZZZZ= -1989.7269 XXXY= -215.9847 XXXZ= 1913.7635 YYYX= 499.5315 YYYZ= -15.5046 ZZZX= 105.9752 ZZZY= 75.3816 XXYY= -3827.6362 XXZZ= -3495.8208 YYZZ= -786.0136 XXYZ= 37.0788 YYXZ= 72.9620 ZZXY= 37.9157 N-N= 3.104925864908D+03 E-N=-1.041215510374D+04 KE= 1.783702918474D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001271733 0.000430579 -0.001371190 2 9 -0.000328196 0.000097303 -0.001614162 3 9 -0.002373689 -0.000269123 -0.000669890 4 8 0.001267011 0.001437439 -0.001656055 5 7 -0.001971055 0.000625978 0.000744437 6 7 0.000761486 0.000447968 -0.002112058 7 7 -0.001115368 0.001236038 0.000482301 8 7 -0.000464987 0.001106615 -0.000975219 9 7 0.001357465 0.000353735 -0.000643976 10 6 -0.001324236 -0.000975318 0.002022728 11 6 -0.000499483 -0.000097129 0.000618717 12 6 0.000363593 -0.001235508 0.000929411 13 6 0.000276780 0.000180701 -0.000515950 14 6 -0.000257802 -0.000086643 0.000423539 15 6 -0.001700600 -0.000562591 0.002439444 16 6 0.000359650 -0.000393809 0.001905818 17 6 0.000551880 -0.000002677 0.000228580 18 6 0.000356563 0.000010253 0.000809253 19 6 -0.000814090 -0.000032588 -0.000047290 20 6 -0.000979453 0.000112379 -0.000865673 21 6 0.002034161 -0.004134677 0.002539596 22 6 -0.000097840 -0.000274784 0.000201742 23 6 0.003555036 0.000307968 0.001158950 24 6 -0.000709605 -0.000117927 0.000266985 25 6 0.001170442 0.001628767 -0.002891157 26 6 0.000533070 -0.000187108 0.001355607 27 6 0.000537517 0.000162134 -0.000219717 28 6 0.001156089 0.000039052 0.001010924 29 6 -0.000240966 0.000334099 -0.002252900 30 6 0.000039848 0.000001970 0.000045549 31 6 -0.002659779 -0.000663860 0.001076154 32 1 0.000422525 0.000005169 -0.000566042 33 1 -0.000403739 0.000315430 0.000379639 34 1 0.000275814 0.000335695 -0.000381750 35 1 -0.000031700 -0.000350844 -0.000394160 36 1 0.000130450 -0.000058366 -0.000032323 37 1 -0.000158545 0.000095680 0.000025999 38 1 -0.000569433 -0.000240387 -0.000463927 39 1 -0.000581895 0.000156393 -0.000328150 40 1 0.000145231 -0.000037217 0.000178180 41 1 0.000299100 0.000051537 -0.000175878 42 1 0.000331995 0.000104834 -0.000076847 43 1 -0.000139619 -0.000027494 0.000182433 44 1 0.000082889 0.000065842 -0.000227396 45 1 0.000287491 0.000179597 -0.000474268 46 1 0.000762191 0.000161484 -0.000487663 47 1 -0.000473312 -0.000151459 0.000378069 48 1 -0.000434620 -0.000085127 0.000039586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004134677 RMS 0.000994824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003483667 RMS 0.000612943 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 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-5.24310230D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06757973 RMS(Int)= 0.00103580 Iteration 2 RMS(Cart)= 0.00198979 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00096 0.00000 -0.00318 -0.00318 3.32174 R2 3.23696 -0.00109 0.00000 -0.00361 -0.00362 3.23335 R3 2.56933 -0.00164 0.00000 -0.00308 -0.00308 2.56625 R4 2.53326 0.00248 0.00000 0.00434 0.00434 2.53760 R5 2.66157 0.00245 0.00000 0.00553 0.00553 2.66710 R6 1.84062 -0.00008 0.00000 -0.00014 -0.00014 1.84047 R7 2.57044 0.00164 0.00000 0.00275 0.00275 2.57319 R8 2.73482 0.00055 0.00000 0.00141 0.00141 2.73623 R9 2.54752 -0.00208 0.00000 -0.00389 -0.00389 2.54363 R10 2.45366 0.00242 0.00000 0.00379 0.00380 2.45746 R11 2.60112 0.00157 0.00000 0.00334 0.00334 2.60446 R12 2.51063 -0.00092 0.00000 -0.00158 -0.00158 2.50905 R13 2.49812 0.00348 0.00000 0.00588 0.00588 2.50400 R14 2.55908 0.00145 0.00000 0.00297 0.00297 2.56205 R15 2.20861 0.00154 0.00000 0.00126 0.00126 2.20987 R16 2.94636 0.00056 0.00000 0.00208 0.00208 2.94844 R17 2.92101 0.00044 0.00000 0.00158 0.00158 2.92259 R18 2.89062 0.00004 0.00000 0.00013 0.00013 2.89076 R19 2.88133 0.00019 0.00000 0.00064 0.00064 2.88196 R20 2.83537 0.00065 0.00000 0.00202 0.00202 2.83738 R21 2.07301 -0.00064 0.00000 -0.00188 -0.00188 2.07113 R22 2.06789 -0.00027 0.00000 -0.00078 -0.00078 2.06710 R23 2.06222 -0.00055 0.00000 -0.00158 -0.00158 2.06064 R24 2.63472 0.00030 0.00000 0.00066 0.00066 2.63537 R25 2.63883 0.00055 0.00000 0.00122 0.00123 2.64005 R26 2.06107 0.00010 0.00000 0.00029 0.00029 2.06136 R27 2.06581 -0.00010 0.00000 -0.00028 -0.00028 2.06553 R28 2.06417 -0.00014 0.00000 -0.00039 -0.00039 2.06378 R29 2.61679 0.00007 0.00000 0.00011 0.00011 2.61691 R30 2.62763 0.00018 0.00000 0.00041 0.00041 2.62804 R31 2.05035 -0.00012 0.00000 -0.00034 -0.00034 2.05001 R32 2.60143 -0.00014 0.00000 -0.00043 -0.00043 2.60100 R33 2.76647 0.00011 0.00000 0.00030 0.00030 2.76677 R34 2.62262 -0.00003 0.00000 -0.00010 -0.00010 2.62252 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04626 R36 2.62102 0.00008 0.00000 0.00017 0.00017 2.62118 R37 2.04798 0.00007 0.00000 0.00021 0.00021 2.04819 R38 2.04432 -0.00023 0.00000 -0.00064 -0.00064 2.04368 R39 2.04242 0.00006 0.00000 0.00016 0.00016 2.04258 R40 2.65166 0.00103 0.00000 0.00229 0.00229 2.65395 R41 2.65154 0.00137 0.00000 0.00302 0.00302 2.65456 R42 2.04258 0.00020 0.00000 0.00055 0.00055 2.04312 R43 2.61468 -0.00043 0.00000 -0.00087 -0.00087 2.61380 R44 2.05293 -0.00051 0.00000 -0.00146 -0.00146 2.05147 R45 2.61685 -0.00058 0.00000 -0.00120 -0.00120 2.61565 R46 2.05003 -0.00036 0.00000 -0.00102 -0.00102 2.04901 R47 2.65306 0.00103 0.00000 0.00231 0.00231 2.65537 R48 2.05059 -0.00018 0.00000 -0.00051 -0.00051 2.05008 R49 2.65105 0.00070 0.00000 0.00155 0.00155 2.65260 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00140 0.00000 -0.00335 -0.00335 2.68951 A1 1.55446 0.00102 0.00000 0.00297 0.00297 1.55744 A2 1.86644 0.00003 0.00000 0.00016 0.00016 1.86660 A3 2.08936 0.00008 0.00000 0.00098 0.00097 2.09033 A4 1.91009 0.00051 0.00000 0.00166 0.00165 1.91174 A5 2.27120 -0.00057 0.00000 -0.00162 -0.00163 2.26958 A6 1.95438 -0.00087 0.00000 -0.00210 -0.00210 1.95228 A7 1.77775 0.00155 0.00000 0.00523 0.00523 1.78299 A8 1.78303 0.00123 0.00000 0.00690 0.00689 1.78993 A9 1.86407 0.00056 0.00000 0.00555 0.00555 1.86962 A10 1.89874 0.00010 0.00000 0.00160 0.00160 1.90033 A11 1.93457 -0.00050 0.00000 -0.00444 -0.00444 1.93013 A12 1.92265 -0.00041 0.00000 -0.00149 -0.00150 1.92115 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00097 1.91047 A14 1.93125 0.00028 0.00000 -0.00007 -0.00007 1.93117 A15 1.93435 0.00030 0.00000 0.00369 0.00367 1.93802 A16 1.95511 0.00012 0.00000 0.00417 0.00415 1.95926 A17 1.85004 -0.00009 0.00000 -0.00222 -0.00221 1.84782 A18 1.92763 0.00000 0.00000 0.00257 0.00254 1.93016 A19 1.91384 -0.00038 0.00000 -0.00735 -0.00735 1.90649 A20 1.88025 0.00002 0.00000 -0.00155 -0.00155 1.87870 A21 1.93493 -0.00022 0.00000 -0.00082 -0.00082 1.93411 A22 1.90249 -0.00038 0.00000 -0.00426 -0.00426 1.89824 A23 1.87705 0.00017 0.00000 0.00089 0.00089 1.87794 A24 1.89147 0.00057 0.00000 0.00459 0.00459 1.89605 A25 1.95675 0.00004 0.00000 0.00102 0.00102 1.95777 A26 1.90036 -0.00019 0.00000 -0.00169 -0.00169 1.89866 A27 2.14449 -0.00052 0.00000 -0.00215 -0.00215 2.14234 A28 2.10963 0.00046 0.00000 0.00176 0.00176 2.11139 A29 2.02905 0.00006 0.00000 0.00039 0.00039 2.02944 A30 1.91858 0.00079 0.00000 0.00565 0.00565 1.92423 A31 1.93313 0.00002 0.00000 -0.00022 -0.00023 1.93291 A32 1.92900 -0.00023 0.00000 -0.00183 -0.00183 1.92717 A33 1.89695 -0.00034 0.00000 -0.00133 -0.00134 1.89561 A34 1.89319 -0.00021 0.00000 -0.00060 -0.00060 1.89260 A35 1.89210 -0.00005 0.00000 -0.00178 -0.00178 1.89031 A36 1.98677 -0.00040 0.00000 -0.00095 -0.00095 1.98582 A37 2.11238 -0.00012 0.00000 -0.00074 -0.00076 2.11162 A38 2.18395 0.00052 0.00000 0.00180 0.00178 2.18573 A39 2.07782 -0.00013 0.00000 -0.00052 -0.00052 2.07729 A40 2.04442 0.00016 0.00000 0.00062 0.00062 2.04504 A41 2.16089 -0.00003 0.00000 -0.00007 -0.00007 2.16082 A42 2.13331 0.00001 0.00000 0.00025 0.00025 2.13355 A43 2.05037 0.00066 0.00000 0.00402 0.00402 2.05438 A44 2.09949 -0.00067 0.00000 -0.00424 -0.00424 2.09524 A45 1.99978 0.00025 0.00000 0.00106 0.00106 2.00085 A46 2.07754 0.00123 0.00000 0.00486 0.00486 2.08241 A47 2.20586 -0.00147 0.00000 -0.00592 -0.00593 2.19993 A48 2.04720 -0.00029 0.00000 -0.00138 -0.00138 2.04581 A49 2.11374 -0.00009 0.00000 -0.00077 -0.00077 2.11297 A50 2.12225 0.00038 0.00000 0.00216 0.00215 2.12440 A51 2.06881 -0.00047 0.00000 -0.00201 -0.00201 2.06680 A52 2.12407 -0.00011 0.00000 -0.00115 -0.00115 2.12292 A53 2.09030 0.00058 0.00000 0.00316 0.00316 2.09346 A54 1.93424 -0.00131 0.00000 -0.00542 -0.00542 1.92882 A55 2.13482 0.00046 0.00000 0.00151 0.00151 2.13634 A56 2.21410 0.00085 0.00000 0.00390 0.00390 2.21800 A57 1.92935 0.00001 0.00000 -0.00097 -0.00098 1.92837 A58 2.10619 -0.00023 0.00000 -0.00093 -0.00093 2.10527 A59 2.24762 0.00023 0.00000 0.00191 0.00191 2.24953 A60 2.06979 -0.00023 0.00000 -0.00090 -0.00090 2.06889 A61 2.08630 -0.00048 0.00000 -0.00192 -0.00192 2.08437 A62 2.12710 0.00071 0.00000 0.00282 0.00282 2.12993 A63 2.12517 -0.00122 0.00000 -0.00491 -0.00491 2.12026 A64 2.08778 0.00111 0.00000 0.00441 0.00441 2.09219 A65 2.07024 0.00010 0.00000 0.00050 0.00050 2.07073 A66 2.01936 -0.00197 0.00000 -0.00822 -0.00823 2.01114 A67 2.11424 0.00082 0.00000 0.00311 0.00311 2.11735 A68 2.14954 0.00115 0.00000 0.00511 0.00511 2.15465 A69 2.11170 -0.00015 0.00000 -0.00052 -0.00052 2.11117 A70 2.09509 0.00035 0.00000 0.00201 0.00201 2.09710 A71 2.07639 -0.00021 0.00000 -0.00148 -0.00148 2.07490 A72 2.10872 0.00038 0.00000 0.00179 0.00179 2.11052 A73 2.06811 0.00067 0.00000 0.00448 0.00448 2.07259 A74 2.10635 -0.00105 0.00000 -0.00627 -0.00627 2.10008 A75 2.09453 -0.00053 0.00000 -0.00225 -0.00225 2.09228 A76 2.10318 -0.00035 0.00000 -0.00269 -0.00269 2.10049 A77 2.08548 0.00088 0.00000 0.00493 0.00493 2.09042 A78 2.09701 -0.00100 0.00000 -0.00441 -0.00441 2.09260 A79 2.10167 0.00005 0.00000 -0.00059 -0.00059 2.10107 A80 2.08451 0.00095 0.00000 0.00500 0.00500 2.08951 A81 2.08418 0.00119 0.00000 0.00489 0.00489 2.08906 A82 2.09782 -0.00036 0.00000 -0.00151 -0.00151 2.09631 A83 2.10118 -0.00083 0.00000 -0.00337 -0.00338 2.09781 A84 3.14085 0.00005 0.00000 0.00277 0.00277 3.14362 A85 3.14167 0.00002 0.00000 0.00108 0.00108 3.14275 D1 0.00732 -0.00004 0.00000 -0.00097 -0.00097 0.00635 D2 -3.12159 -0.00016 0.00000 -0.00974 -0.00973 -3.13131 D3 -0.00706 0.00002 0.00000 0.00125 0.00125 -0.00581 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00040 0.00000 -0.02853 -0.02854 -2.87605 D6 -0.77262 -0.00052 0.00000 -0.02637 -0.02636 -0.79898 D7 1.35462 -0.00043 0.00000 -0.02823 -0.02823 1.32640 D8 3.00670 -0.00005 0.00000 0.00012 0.00010 3.00680 D9 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0.00000 -0.00518 -0.00519 -3.13444 D28 -0.00835 0.00002 0.00000 0.00027 0.00027 -0.00808 D29 -3.14047 0.00001 0.00000 0.00061 0.00061 -3.13986 D30 -0.91401 -0.00019 0.00000 -0.05467 -0.05468 -0.96868 D31 1.24757 0.00012 0.00000 -0.04554 -0.04554 1.20203 D32 -2.98942 0.00015 0.00000 -0.04654 -0.04654 -3.03595 D33 -2.97329 -0.00042 0.00000 -0.05897 -0.05898 -3.03226 D34 -0.81171 -0.00010 0.00000 -0.04985 -0.04984 -0.86155 D35 1.23449 -0.00007 0.00000 -0.05084 -0.05084 1.18365 D36 1.18198 -0.00048 0.00000 -0.05728 -0.05729 1.12469 D37 -2.93964 -0.00017 0.00000 -0.04816 -0.04815 -2.98779 D38 -0.89343 -0.00014 0.00000 -0.04915 -0.04915 -0.94258 D39 1.28574 -0.00048 0.00000 -0.03199 -0.03199 1.25375 D40 -0.80151 -0.00024 0.00000 -0.02916 -0.02916 -0.83067 D41 -2.89943 -0.00039 0.00000 -0.03073 -0.03074 -2.93017 D42 -2.95966 0.00002 0.00000 -0.02521 -0.02522 -2.98488 D43 1.23627 0.00026 0.00000 -0.02238 -0.02238 1.21389 D44 -0.86165 0.00011 0.00000 -0.02396 -0.02396 -0.88561 D45 -0.84352 -0.00010 0.00000 -0.02747 -0.02747 -0.87099 D46 -2.93077 0.00015 0.00000 -0.02464 -0.02464 -2.95541 D47 1.25449 -0.00001 0.00000 -0.02622 -0.02622 1.22828 D48 -3.03950 -0.00010 0.00000 -0.05314 -0.05314 -3.09264 D49 0.09834 -0.00011 0.00000 -0.05406 -0.05406 0.04428 D50 1.19135 -0.00047 0.00000 -0.05669 -0.05669 1.13467 D51 -1.95399 -0.00048 0.00000 -0.05760 -0.05760 -2.01160 D52 -0.93140 -0.00012 0.00000 -0.05413 -0.05413 -0.98553 D53 2.20643 -0.00013 0.00000 -0.05504 -0.05504 2.15139 D54 1.11959 0.00020 0.00000 0.00891 0.00892 1.12851 D55 -0.97699 0.00009 0.00000 0.00705 0.00705 -0.96994 D56 -3.07430 0.00030 0.00000 0.01062 0.01062 -3.06368 D57 -1.05764 -0.00017 0.00000 -0.00097 -0.00097 -1.05861 D58 3.12897 -0.00028 0.00000 -0.00283 -0.00283 3.12613 D59 1.03165 -0.00008 0.00000 0.00074 0.00074 1.03239 D60 -3.12712 0.00004 0.00000 0.00393 0.00393 -3.12319 D61 1.05949 -0.00007 0.00000 0.00206 0.00206 1.06155 D62 -1.03782 0.00014 0.00000 0.00564 0.00564 -1.03219 D63 1.79260 -0.00012 0.00000 -0.00089 -0.00089 1.79171 D64 -1.33480 -0.00025 0.00000 -0.01068 -0.01068 -1.34548 D65 -2.32525 0.00035 0.00000 0.00882 0.00883 -2.31642 D66 0.83053 0.00023 0.00000 -0.00096 -0.00096 0.82957 D67 -0.23540 -0.00009 0.00000 0.00043 0.00043 -0.23497 D68 2.92038 -0.00022 0.00000 -0.00935 -0.00936 2.91102 D69 0.00340 -0.00011 0.00000 -0.00495 -0.00495 -0.00155 D70 3.13311 -0.00003 0.00000 -0.00140 -0.00140 3.13170 D71 -3.13460 -0.00010 0.00000 -0.00408 -0.00408 -3.13868 D72 -0.00489 -0.00001 0.00000 -0.00053 -0.00053 -0.00543 D73 -3.13650 0.00003 0.00000 0.00171 0.00171 -3.13479 D74 0.01285 -0.00007 0.00000 -0.00323 -0.00324 0.00962 D75 0.00158 0.00002 0.00000 0.00085 0.00085 0.00243 D76 -3.13226 -0.00009 0.00000 -0.00409 -0.00410 -3.13635 D77 3.13445 0.00009 0.00000 0.00395 0.00395 3.13839 D78 -0.00463 0.00006 0.00000 0.00251 0.00251 -0.00212 D79 0.00453 0.00001 0.00000 0.00046 0.00046 0.00500 D80 -3.13454 -0.00002 0.00000 -0.00098 -0.00097 -3.13551 D81 0.00182 -0.00003 0.00000 -0.00110 -0.00110 0.00072 D82 -3.14084 -0.00002 0.00000 -0.00090 -0.00090 3.14144 D83 3.13544 0.00009 0.00000 0.00400 0.00399 3.13943 D84 -0.00722 0.00010 0.00000 0.00420 0.00420 -0.00303 D85 0.00583 -0.00001 0.00000 -0.00135 -0.00135 0.00448 D86 3.13919 -0.00000 0.00000 -0.00069 -0.00069 3.13850 D87 -3.13707 0.00004 0.00000 0.00213 0.00212 -3.13494 D88 -0.00370 0.00005 0.00000 0.00279 0.00278 -0.00092 D89 -3.08497 -0.00003 0.00000 -0.00314 -0.00314 -3.08811 D90 0.05736 -0.00006 0.00000 -0.00486 -0.00486 0.05251 D91 0.05798 -0.00009 0.00000 -0.00675 -0.00675 0.05123 D92 -3.08288 -0.00012 0.00000 -0.00847 -0.00847 -3.09135 D93 3.14042 0.00003 0.00000 0.00125 0.00125 -3.14152 D94 -0.00078 -0.00002 0.00000 -0.00071 -0.00071 -0.00149 D95 -0.00370 0.00006 0.00000 0.00269 0.00269 -0.00101 D96 3.13828 0.00002 0.00000 0.00074 0.00074 3.13902 D97 3.13974 -0.00002 0.00000 -0.00095 -0.00095 3.13879 D98 -0.00224 0.00002 0.00000 0.00102 0.00102 -0.00122 D99 -0.00081 -0.00003 0.00000 -0.00114 -0.00114 -0.00195 D100 3.14039 0.00002 0.00000 0.00083 0.00082 3.14122 D101 -3.13976 -0.00002 0.00000 -0.00122 -0.00122 -3.14098 D102 0.00718 -0.00004 0.00000 -0.00212 -0.00212 0.00506 D103 0.00110 0.00001 0.00000 0.00048 0.00048 0.00158 D104 -3.13514 -0.00001 0.00000 -0.00042 -0.00042 -3.13556 D105 3.14024 0.00003 0.00000 0.00149 0.00150 -3.14145 D106 0.00098 -0.00001 0.00000 -0.00027 -0.00027 0.00071 D107 -0.00064 -0.00000 0.00000 -0.00017 -0.00017 -0.00081 D108 -3.13990 -0.00004 0.00000 -0.00193 -0.00194 3.14135 D109 -0.00087 -0.00001 0.00000 -0.00044 -0.00044 -0.00131 D110 -3.14016 -0.00001 0.00000 -0.00030 -0.00030 -3.14046 D111 3.13543 0.00001 0.00000 0.00045 0.00045 3.13589 D112 -0.00386 0.00001 0.00000 0.00060 0.00060 -0.00326 D113 -0.00005 -0.00000 0.00000 -0.00017 -0.00017 -0.00022 D114 -3.14095 -0.00001 0.00000 -0.00064 -0.00063 -3.14159 D115 3.13916 0.00004 0.00000 0.00164 0.00164 3.14080 D116 -0.00174 0.00003 0.00000 0.00118 0.00117 -0.00057 D117 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D118 -3.14064 0.00001 0.00000 0.00064 0.00064 -3.14001 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00048 0.00048 -0.00085 D121 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D122 3.14110 -0.00001 0.00000 -0.00033 -0.00033 3.14077 D123 3.14121 0.00001 0.00000 0.00067 0.00067 -3.14131 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003484 0.000002 NO RMS Force 0.000613 0.000001 NO Maximum Displacement 0.340774 0.000006 NO RMS Displacement 0.067626 0.000004 NO Predicted change in Energy=-2.762768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772578 -1.443331 2.617641 2 9 0 -3.563741 -1.134171 1.700518 3 9 0 -6.927286 -1.046427 -1.563423 4 8 0 -0.809076 0.398399 -1.171304 5 7 0 -2.253443 2.015314 0.860247 6 7 0 1.593520 -1.018929 0.215505 7 7 0 -1.984765 2.802922 -0.217544 8 7 0 -3.904705 3.459678 0.791462 9 7 0 8.770011 0.598512 -1.772125 10 6 0 -1.529363 -0.143750 -0.085382 11 6 0 -0.848700 -1.497327 0.287310 12 6 0 -1.449276 0.836930 1.107817 13 6 0 -2.985812 -0.396949 -0.478699 14 6 0 -0.777680 -2.425390 -0.920783 15 6 0 0.515074 -1.302646 0.884518 16 6 0 -3.937588 -0.876737 0.420623 17 6 0 -3.433167 -0.148250 -1.778617 18 6 0 2.690001 -0.889724 1.040443 19 6 0 -5.263535 -1.102975 0.091425 20 6 0 -4.752665 -0.361411 -2.162717 21 6 0 -3.403254 2.415254 1.434511 22 6 0 2.427999 -1.083352 2.377721 23 6 0 -5.647461 -0.836484 -1.215292 24 6 0 3.993992 -0.572550 0.455098 25 6 0 -3.007211 3.649890 -0.206767 26 6 0 5.152625 -0.493055 1.244791 27 6 0 4.103331 -0.341399 -0.926167 28 6 0 6.379043 -0.191886 0.680574 29 6 0 5.325218 -0.040108 -1.502413 30 6 0 6.475932 0.037709 -0.702314 31 6 0 7.735729 0.346060 -1.288330 32 1 0 -1.485600 -1.951805 1.054780 33 1 0 -0.407427 1.143238 1.239203 34 1 0 -1.802341 0.385825 2.035673 35 1 0 -0.131901 -1.997042 -1.688501 36 1 0 -1.771522 -2.581382 -1.348175 37 1 0 -0.372338 -3.397293 -0.631318 38 1 0 -1.068589 1.334208 -1.245230 39 1 0 -2.710666 0.220901 -2.498718 40 1 0 -5.966957 -1.471538 0.827560 41 1 0 -5.089141 -0.164965 -3.174122 42 1 0 -3.817542 1.924923 2.304866 43 1 0 3.109179 -1.040288 3.215844 44 1 0 -3.094586 4.434717 -0.945246 45 1 0 5.097243 -0.672724 2.313978 46 1 0 3.209922 -0.402561 -1.537526 47 1 0 7.267928 -0.134067 1.299814 48 1 0 5.399612 0.136859 -2.570432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443012 0.000000 3 F 8.770789 4.687690 0.000000 4 O 4.499966 4.264306 6.298712 0.000000 5 N 4.920108 3.513145 6.090422 2.971163 0.000000 6 N 2.573775 5.368043 8.704566 3.115209 4.941806 7 N 5.802747 4.655409 6.407604 2.841415 1.361671 8 N 7.017934 4.695326 5.914935 4.775646 2.194899 9 N 9.348695 12.929922 15.784629 9.599997 11.421614 10 C 3.780764 2.882545 5.668951 1.411370 2.465779 11 C 2.839349 3.082286 6.370065 2.392258 3.826252 12 C 3.523605 2.950847 6.378962 2.407605 1.447951 13 C 4.980736 2.372021 4.139283 2.418773 2.854497 14 C 3.985999 4.037400 6.334996 2.835053 5.006974 15 C 1.757787 4.163048 7.838800 2.978813 4.321357 16 C 5.228153 1.358000 3.592148 3.734674 3.375437 17 C 6.220338 3.618490 3.614125 2.748364 3.610590 18 C 2.543725 6.293230 9.964782 4.335277 5.736668 19 C 6.552273 2.340823 2.347293 4.867321 4.401757 20 C 7.385844 4.115250 2.357408 4.136679 4.586202 21 C 5.807413 3.562995 5.778377 4.193774 1.346030 22 C 1.711013 6.030102 10.151617 5.026909 5.815527 23 C 7.501770 3.596172 1.342841 4.993680 4.894892 24 C 3.976475 7.680222 11.116352 5.163079 6.774336 25 C 6.942981 5.180223 6.266012 4.041575 2.092493 26 C 4.687489 8.751786 12.414368 6.494158 7.828770 27 C 4.986656 8.143215 11.071480 4.973845 7.010988 28 C 6.062243 10.039280 13.521248 7.446270 8.912005 29 C 6.298444 9.511537 12.293911 6.158854 8.200185 30 C 6.763417 10.389510 13.474535 7.308993 9.085951 31 C 8.181930 11.781439 14.731554 8.545766 10.353084 32 H 2.792929 2.324687 6.106278 3.307052 4.045424 33 H 3.159563 3.919403 7.426837 2.554731 2.076512 34 H 3.211652 2.350584 6.424165 3.357296 2.059212 35 H 4.434809 4.899746 6.862694 2.542478 5.205387 36 H 4.847195 3.821124 5.383708 3.136348 5.122401 37 H 3.960371 4.554583 7.025861 3.858704 5.921118 38 H 5.101606 4.582151 6.331904 0.973936 2.510143 39 H 6.409351 4.494167 4.501198 2.325850 3.835573 40 H 6.973272 2.579016 2.611464 5.839166 5.094054 41 H 8.338974 5.198876 2.598096 4.758951 5.391747 42 H 5.701944 3.128532 5.784729 4.844059 2.131079 43 H 2.445402 6.843455 11.116296 6.055543 6.606304 44 H 7.886734 6.183259 6.716746 4.643977 3.133822 45 H 4.403268 8.694936 12.639746 6.941116 7.960620 46 H 4.928413 7.543387 10.157668 4.114365 6.437685 47 H 6.755768 10.885119 14.509811 8.463328 9.770853 48 H 7.128993 10.009906 12.424437 6.369754 8.594615 6 7 8 9 10 6 N 0.000000 7 N 5.253400 0.000000 8 N 7.114782 2.266183 0.000000 9 N 7.620290 11.087893 13.244118 0.000000 10 C 3.257126 2.984583 4.404066 10.462942 0.000000 11 C 2.489670 4.476345 5.845103 10.057505 1.560247 12 C 3.674105 2.430731 3.606662 10.620016 1.546569 13 C 4.673229 3.362956 4.163081 11.868584 1.529723 14 C 2.981925 5.411732 6.880703 10.051228 2.543383 15 C 1.300430 4.931473 6.497909 8.877845 2.542335 16 C 5.536736 4.214341 4.352367 12.979506 2.567656 17 C 5.477425 3.639263 4.454750 12.226007 2.547849 18 C 1.378219 6.088646 7.903760 6.862355 4.430236 19 C 6.858693 5.108995 4.811888 14.258622 3.859458 20 C 6.808990 4.632276 4.903767 13.562330 3.840882 21 C 6.184444 2.211715 1.325061 12.718941 3.517108 22 C 2.318552 6.427364 7.953519 7.763440 4.755044 23 C 7.383243 5.258909 5.051858 14.499406 4.326119 24 C 2.453349 6.898681 8.874762 5.398358 5.566276 25 C 6.568327 1.327730 1.355779 12.266385 4.073141 26 C 3.742085 7.996514 9.892666 4.835161 6.822048 27 C 2.839298 6.888673 9.029234 4.834975 5.698528 28 C 4.878680 8.929097 10.913372 3.515280 7.945558 29 C 4.223139 7.947929 10.134191 3.513855 7.000286 30 C 5.079057 8.914303 11.031720 2.592643 8.031082 31 C 6.469269 10.083192 12.227830 1.169415 9.355689 32 H 3.325000 4.947262 5.933426 10.939519 2.137977 33 H 3.118767 2.713791 4.218687 9.674202 2.160927 34 H 4.101002 3.309475 3.926394 11.239181 2.203144 35 H 2.749367 5.351306 7.082376 9.272968 2.820918 36 H 4.026148 5.505864 6.754474 11.018865 2.755964 37 H 3.199738 6.419797 7.843466 10.042432 3.496040 38 H 3.841592 2.013117 4.087700 9.880127 1.934404 39 H 5.237385 3.521012 4.768720 11.509842 2.711574 40 H 7.598703 5.934737 5.345192 15.107008 4.721094 41 H 7.541670 5.214102 5.501525 13.950792 4.713044 42 H 6.504713 3.239213 2.157188 13.297658 3.902366 43 H 3.361504 7.246149 8.678818 7.720786 5.763501 44 H 7.284775 2.103333 2.150151 12.496754 4.914433 45 H 4.098722 8.285141 10.021470 5.639282 7.067436 46 H 2.462881 6.245178 8.423716 5.654359 4.963519 47 H 5.844451 9.825508 11.747389 3.497104 8.905683 48 H 4.856298 8.195914 10.436176 3.494282 7.366472 11 12 13 14 15 11 C 0.000000 12 C 2.546111 0.000000 13 C 2.522865 2.529908 0.000000 14 C 1.525068 3.899871 3.030818 0.000000 15 C 1.501478 2.913129 3.864563 2.488148 0.000000 16 C 3.153432 3.098482 1.394580 3.765994 4.496976 17 C 3.573168 3.638393 1.397056 3.601784 4.900359 18 C 3.668623 4.485475 5.896226 4.269601 2.219262 19 C 4.436739 4.398279 2.451843 4.785002 5.836197 20 C 4.746987 4.800500 2.441096 4.647893 6.157974 21 C 4.811456 2.532956 3.426823 5.989397 5.429417 22 C 3.908702 4.509257 6.159516 4.791407 2.436602 23 C 5.071749 5.081527 2.796450 5.130899 6.527124 24 C 4.933054 5.660551 7.044180 5.300464 3.580546 25 C 5.603314 3.473908 4.056022 6.510734 6.174545 26 C 6.159646 6.735928 8.319485 6.602435 4.721453 27 C 5.227935 6.029676 7.103469 5.307289 4.132573 28 C 7.355209 7.907185 9.438563 7.666262 5.971726 29 C 6.591195 7.312747 8.381441 6.578239 5.516242 30 C 7.548902 8.168491 9.474362 7.663516 6.312401 31 C 8.920377 9.505093 10.777709 8.960700 7.718636 32 H 1.095994 2.789476 2.649485 2.151345 2.110236 33 H 2.841373 1.093863 3.459976 4.187807 2.638021 34 H 2.740888 1.090444 2.887110 4.206363 3.089742 35 H 2.160403 4.193599 3.488370 1.090827 2.742478 36 H 2.168314 4.221445 2.646174 1.093032 3.442180 37 H 2.163485 4.702450 3.981909 1.092103 2.733643 38 H 3.227169 2.434962 2.694480 3.784768 3.741231 39 H 3.765790 3.870103 2.130240 3.637192 4.916592 40 H 5.146756 5.081045 3.427576 5.558339 6.484481 41 H 5.633652 5.708539 3.426823 5.364303 7.012425 42 H 4.959471 2.867985 3.719018 6.210539 5.586246 43 H 4.944694 5.361645 7.156287 5.842762 3.497613 44 H 6.461605 4.457150 4.855358 7.240837 7.021041 45 H 6.335739 6.825745 8.556336 6.931828 4.841119 46 H 4.582679 5.499301 6.285561 4.513666 3.733450 47 H 8.292363 8.773217 10.410159 8.655231 6.865791 48 H 7.062482 7.805568 8.658847 6.888062 6.153662 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.656521 6.781598 0.000000 19 C 1.384807 2.785463 8.012793 0.000000 20 C 2.757455 1.390700 8.119891 2.427357 0.000000 21 C 3.485784 4.110552 6.943049 4.200293 4.740341 22 C 6.662854 7.245883 1.376389 8.024166 8.526354 23 C 2.366750 2.386231 8.637387 1.387778 1.387071 24 C 7.937485 7.767380 1.464111 9.279839 9.132445 25 C 4.663644 4.132556 7.390660 5.269691 4.791961 26 C 9.135559 9.109101 2.502723 10.497555 10.475840 27 C 8.170484 7.587014 2.483086 9.452707 8.941931 28 C 10.342604 10.115779 3.771673 11.693024 11.490343 29 C 9.497241 8.763406 3.759300 10.760655 10.104602 30 C 10.513733 9.969114 4.269732 11.821433 11.330201 31 C 11.860947 11.190574 5.692953 13.152349 12.538941 32 H 2.751394 3.882520 4.308581 3.990158 4.853386 33 H 4.148784 4.464334 3.710323 5.472171 5.719976 34 H 2.960022 4.182540 4.774792 4.239869 5.185485 35 H 4.492965 3.784773 4.078776 5.504649 4.924595 36 H 3.275103 2.977662 5.335953 4.056142 3.805123 37 H 4.491190 4.608823 4.296581 5.450694 5.545181 38 H 3.986791 2.841375 4.929216 5.032304 4.158044 39 H 3.351522 1.084816 6.551820 3.870224 2.149825 40 H 2.153538 3.868248 8.679099 1.082837 3.413010 41 H 3.841208 2.165633 8.877099 3.402069 1.083857 42 H 3.378474 4.595718 7.202022 4.019749 5.105006 43 H 7.582673 8.279049 2.220529 8.936905 9.549785 44 H 5.548675 4.670410 8.108889 6.036974 5.218650 45 H 9.233341 9.475880 2.731994 10.605215 10.823974 46 H 7.426041 6.652325 2.674616 8.656994 7.987199 47 H 11.264463 11.135096 4.647118 12.626819 12.511413 48 H 9.856829 8.872780 4.629718 11.060080 10.172671 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 4.757281 8.842157 0.000000 24 C 8.037753 2.531744 9.788640 0.000000 25 C 2.091644 7.656675 5.302414 8.202677 0.000000 26 C 9.038658 3.009247 11.082050 1.404410 9.265741 27 C 8.337911 3.777950 9.767633 1.404734 8.185825 28 C 10.151795 4.391556 12.192072 2.425740 10.180785 29 C 9.531031 4.953551 11.005287 2.426419 9.204573 30 C 10.383499 5.208565 12.165690 2.805717 10.159892 31 C 11.652140 6.607203 13.435531 4.228946 11.291405 32 H 4.784641 4.221451 4.870139 5.682243 5.940184 33 H 3.260545 3.780683 6.115702 4.788656 3.890118 34 H 2.653847 4.491242 5.181483 6.083927 4.139369 35 H 6.318489 4.891020 5.656167 4.862837 6.507748 36 H 5.947458 5.810540 4.252673 6.366188 6.454339 37 H 6.873122 4.717047 5.892851 5.312655 7.535622 38 H 3.714880 5.585382 5.067432 5.670676 3.193594 39 H 4.556880 7.203236 3.374909 7.369330 4.135087 40 H 4.695542 8.545700 2.163011 10.008367 6.004911 41 H 5.544298 9.390090 2.144684 9.789825 5.262390 42 H 1.081470 6.932662 4.833786 8.407084 3.152848 43 H 7.584570 1.080884 9.816071 2.936561 8.433402 44 H 3.136360 8.484700 5.863076 8.790997 1.081174 45 H 9.086668 2.701396 11.310669 2.163939 9.524774 46 H 7.778637 4.050190 8.873858 2.148072 7.539630 47 H 10.972298 5.048558 13.176738 3.409468 11.052900 48 H 9.935850 5.899459 11.172360 3.410698 9.412915 26 27 28 29 30 26 C 0.000000 27 C 2.416004 0.000000 28 C 1.383164 2.789773 0.000000 29 C 2.789638 1.384140 2.428789 0.000000 30 C 2.413311 2.413103 1.405162 1.403693 0.000000 31 C 3.713925 3.714576 2.450829 2.450616 1.423230 32 H 6.799272 6.144405 8.067835 7.522039 8.392350 33 H 5.795832 5.219186 6.939077 6.463743 7.236871 34 H 7.054749 6.646677 8.312947 7.968787 8.726257 35 H 6.228354 4.610802 7.159853 5.800376 6.983998 36 H 7.682994 6.301549 8.732538 7.539601 8.677400 37 H 6.517638 5.427434 7.587940 6.670206 7.661794 38 H 6.945689 5.445935 7.842506 6.544895 7.674337 39 H 8.738131 7.015672 9.638521 8.101616 9.362382 40 H 11.170346 10.284137 12.413011 11.618562 12.627107 41 H 11.159221 9.464987 12.098705 10.548416 11.828010 42 H 9.350630 8.849634 10.539903 10.096870 10.888540 43 H 2.891399 4.316601 4.223671 5.307838 5.277222 44 H 9.853715 8.638383 10.667633 9.551314 10.535060 45 H 1.085591 3.405315 2.131249 3.875179 3.391683 46 H 3.394639 1.084288 3.873975 2.146412 3.399741 47 H 2.146254 3.874616 1.084858 3.411074 2.159926 48 H 3.874755 2.147716 3.411217 1.085135 2.158277 31 32 33 34 35 31 C 0.000000 32 H 9.787914 0.000000 33 H 8.563579 3.282645 0.000000 34 H 10.100760 2.554797 1.775901 0.000000 35 H 8.218872 3.059434 4.302176 4.726298 0.000000 36 H 9.947930 2.500462 4.735829 4.500632 1.773594 37 H 8.954613 2.484294 4.910855 4.844557 1.770918 38 H 8.859701 4.032595 2.577986 3.493157 3.488710 39 H 10.517027 4.341519 4.486387 4.627414 3.496534 40 H 13.983714 4.512742 6.157506 4.717347 6.376096 41 H 12.972843 5.836258 6.565614 6.184528 5.489791 42 H 12.201718 4.693579 3.657261 2.549965 6.701696 43 H 6.604128 5.158784 4.587091 5.248774 5.955886 44 H 11.581474 6.883066 4.777707 5.191272 7.120214 45 H 4.579972 6.823156 5.895273 6.985860 6.716963 46 H 4.594067 5.582843 4.815073 6.205811 3.705799 47 H 2.673546 8.943627 7.781147 9.114908 8.195008 48 H 2.673012 8.056726 7.017679 8.552562 5.994078 36 37 38 39 40 36 H 0.000000 37 H 1.771245 0.000000 38 H 3.979518 4.821696 0.000000 39 H 3.171519 4.695347 2.346722 0.000000 40 H 4.854611 6.093982 6.013542 4.952970 0.000000 41 H 4.492188 6.257957 4.704571 2.502441 4.300133 42 H 6.151235 6.986887 4.528672 5.215677 4.282332 43 H 6.857586 5.698867 6.556917 8.253327 9.395005 44 H 7.151119 8.297564 3.715886 4.507429 6.802735 45 H 8.014629 6.783389 7.396838 9.215424 11.192143 46 H 5.440396 4.756282 4.626819 6.030419 9.536847 47 H 9.732053 8.529454 8.839151 10.683032 13.310674 48 H 7.765817 7.040298 6.710248 8.111030 11.972142 41 42 43 44 45 41 H 0.000000 42 H 6.000326 0.000000 43 H 10.431218 7.589586 0.000000 44 H 5.486639 4.169528 9.261590 0.000000 45 H 11.581860 9.285539 2.213790 10.188943 0.000000 46 H 8.462231 8.340648 4.797017 7.968493 4.297563 47 H 13.142078 11.319771 4.667720 11.545379 2.455718 48 H 10.510446 10.579302 6.333463 9.657340 4.960273 46 47 48 46 H 0.000000 47 H 4.958830 0.000000 48 H 2.480446 4.306136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887377 0.0608308 0.0594711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.4333185942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.009375 -0.006932 -0.010520 Rot= 1.000000 0.000778 0.000146 -0.000485 Ang= 0.11 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2405 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2392 721. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.28989060 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000139605 0.000059590 -0.000526226 2 9 -0.000376357 0.000795516 -0.000472721 3 9 -0.000869766 -0.000189975 -0.000233516 4 8 0.000887588 -0.001067129 0.000191877 5 7 -0.000387862 0.000726761 -0.000413752 6 7 0.000768033 0.000238003 -0.000622437 7 7 0.000344772 -0.000283701 -0.000557522 8 7 -0.001269008 0.001176005 0.000319222 9 7 0.000208932 0.000070560 -0.000022323 10 6 -0.000425474 -0.000843174 0.000280103 11 6 -0.000157959 0.000561686 -0.000004943 12 6 0.000774156 -0.000528885 -0.000597645 13 6 -0.000069305 0.000390153 -0.000193504 14 6 0.000163056 0.000304834 0.000166951 15 6 -0.000532025 0.000126662 0.000954228 16 6 0.000268933 -0.000197839 0.001131638 17 6 0.000297102 0.000491959 0.000580603 18 6 -0.000107780 -0.000107274 -0.000316100 19 6 -0.000424962 -0.000079824 -0.000297692 20 6 -0.000576746 -0.000017739 -0.000142394 21 6 0.000640687 -0.000126404 -0.001329565 22 6 -0.000209049 -0.000133689 0.000223178 23 6 0.001375522 0.000303597 0.000456490 24 6 -0.000349237 -0.000041916 -0.000299713 25 6 -0.000098422 -0.001291077 0.001642617 26 6 -0.000113355 0.000008547 0.000059490 27 6 -0.000186626 -0.000215981 0.000877338 28 6 0.000218802 0.000070249 -0.000257311 29 6 0.000271645 0.000099208 -0.000309682 30 6 0.000087381 -0.000004450 0.000311348 31 6 -0.000204292 -0.000063227 -0.000112913 32 1 0.000467646 -0.000006215 -0.000426357 33 1 -0.000008691 0.000020173 0.000115428 34 1 -0.000520950 -0.000383069 0.000157411 35 1 0.000051432 -0.000060294 -0.000366794 36 1 0.000133855 -0.000053899 0.000030905 37 1 0.000099480 -0.000007203 -0.000061633 38 1 0.000242933 0.000404659 0.000292571 39 1 -0.000395647 -0.000340211 -0.000333879 40 1 0.000062724 -0.000021762 -0.000021607 41 1 0.000118574 0.000006708 0.000057089 42 1 -0.000071405 0.000309493 -0.000014208 43 1 -0.000157317 0.000028130 0.000021787 44 1 -0.000029625 -0.000155400 0.000178794 45 1 0.000059800 0.000043169 -0.000081294 46 1 -0.000043487 0.000010807 -0.000134209 47 1 -0.000068029 -0.000009715 -0.000032698 48 1 -0.000029285 -0.000016417 0.000133571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642617 RMS 0.000448464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777088 RMS 0.000379922 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= -8.89D-05 DEPred=-2.76D-04 R= 3.22D-01 Trust test= 3.22D-01 RLast= 2.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00584 0.00760 Eigenvalues --- 0.01075 0.01228 0.01254 0.01395 0.01623 Eigenvalues --- 0.01673 0.01696 0.01758 0.01763 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02344 Eigenvalues --- 0.02448 0.02491 0.02524 0.03805 0.04465 Eigenvalues --- 0.04878 0.04953 0.05388 0.05627 0.05689 Eigenvalues --- 0.05769 0.06420 0.06984 0.09264 0.12577 Eigenvalues --- 0.14582 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16805 Eigenvalues --- 0.16901 0.17739 0.18308 0.21883 0.21981 Eigenvalues --- 0.22333 0.22523 0.23310 0.23628 0.23859 Eigenvalues --- 0.23882 0.24069 0.24567 0.24670 0.24767 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26311 0.27350 0.28537 0.29066 Eigenvalues --- 0.29483 0.29910 0.32352 0.33215 0.33986 Eigenvalues --- 0.34321 0.34446 0.34547 0.34710 0.34787 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35913 Eigenvalues --- 0.36487 0.38522 0.41380 0.41527 0.42243 Eigenvalues --- 0.42746 0.43028 0.43819 0.44984 0.45144 Eigenvalues --- 0.46655 0.46701 0.46853 0.47048 0.47178 Eigenvalues --- 0.47586 0.48001 0.48399 0.48536 0.50585 Eigenvalues --- 0.52428 0.52587 0.54372 0.55668 0.57585 Eigenvalues --- 0.60200 0.64252 1.21987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.34882081D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42696 0.57304 Iteration 1 RMS(Cart)= 0.04896325 RMS(Int)= 0.00062551 Iteration 2 RMS(Cart)= 0.00111987 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32174 -0.00054 0.00182 -0.00410 -0.00227 3.31946 R2 3.23335 -0.00035 0.00207 -0.00411 -0.00203 3.23131 R3 2.56625 -0.00070 0.00177 -0.00372 -0.00195 2.56430 R4 2.53760 0.00092 -0.00249 0.00509 0.00260 2.54021 R5 2.66710 -0.00005 -0.00317 0.00522 0.00205 2.66916 R6 1.84047 0.00030 0.00008 0.00020 0.00028 1.84075 R7 2.57319 -0.00072 -0.00157 0.00185 0.00027 2.57346 R8 2.73623 0.00081 -0.00081 0.00258 0.00177 2.73801 R9 2.54363 0.00013 0.00223 -0.00357 -0.00134 2.54229 R10 2.45746 0.00070 -0.00218 0.00426 0.00209 2.45954 R11 2.60446 -0.00019 -0.00191 0.00299 0.00108 2.60553 R12 2.50905 0.00032 0.00091 -0.00120 -0.00030 2.50875 R13 2.50400 -0.00025 -0.00337 0.00537 0.00200 2.50601 R14 2.56205 -0.00043 -0.00170 0.00236 0.00065 2.56271 R15 2.20987 0.00021 -0.00072 0.00131 0.00058 2.21046 R16 2.94844 -0.00075 -0.00119 0.00037 -0.00083 2.94761 R17 2.92259 -0.00078 -0.00090 -0.00012 -0.00103 2.92157 R18 2.89076 0.00024 -0.00008 0.00060 0.00052 2.89128 R19 2.88196 0.00008 -0.00036 0.00077 0.00041 2.88237 R20 2.83738 -0.00024 -0.00115 0.00148 0.00033 2.83771 R21 2.07113 -0.00057 0.00108 -0.00277 -0.00169 2.06944 R22 2.06710 0.00001 0.00045 -0.00073 -0.00028 2.06682 R23 2.06064 0.00046 0.00091 -0.00074 0.00017 2.06081 R24 2.63537 0.00039 -0.00038 0.00115 0.00078 2.63615 R25 2.64005 0.00006 -0.00070 0.00127 0.00057 2.64062 R26 2.06136 0.00026 -0.00017 0.00072 0.00055 2.06192 R27 2.06553 -0.00013 0.00016 -0.00049 -0.00032 2.06521 R28 2.06378 0.00003 0.00022 -0.00033 -0.00010 2.06367 R29 2.61691 0.00013 -0.00007 0.00027 0.00021 2.61712 R30 2.62804 0.00022 -0.00023 0.00066 0.00042 2.62846 R31 2.05001 -0.00016 0.00020 -0.00059 -0.00039 2.04961 R32 2.60100 0.00024 0.00025 -0.00014 0.00010 2.60110 R33 2.76677 -0.00020 -0.00017 -0.00004 -0.00021 2.76656 R34 2.62252 -0.00035 0.00006 -0.00055 -0.00049 2.62203 R35 2.04626 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62118 -0.00025 -0.00010 -0.00018 -0.00028 2.62090 R37 2.04819 -0.00009 -0.00012 0.00005 -0.00007 2.04813 R38 2.04368 -0.00013 0.00037 -0.00082 -0.00046 2.04323 R39 2.04258 -0.00008 -0.00009 0.00002 -0.00007 2.04251 R40 2.65395 0.00012 -0.00131 0.00234 0.00102 2.65497 R41 2.65456 -0.00053 -0.00173 0.00219 0.00046 2.65502 R42 2.04312 -0.00023 -0.00031 0.00015 -0.00016 2.04296 R43 2.61380 0.00025 0.00050 -0.00053 -0.00003 2.61378 R44 2.05147 -0.00009 0.00083 -0.00154 -0.00071 2.05076 R45 2.61565 0.00033 0.00069 -0.00076 -0.00007 2.61558 R46 2.04901 0.00011 0.00059 -0.00080 -0.00021 2.04880 R47 2.65537 -0.00022 -0.00132 0.00193 0.00061 2.65598 R48 2.05008 -0.00007 0.00029 -0.00061 -0.00032 2.04977 R49 2.65260 -0.00003 -0.00089 0.00145 0.00056 2.65316 R50 2.05061 -0.00014 0.00014 -0.00046 -0.00032 2.05029 R51 2.68951 0.00006 0.00192 -0.00312 -0.00120 2.68832 A1 1.55744 0.00005 -0.00170 0.00286 0.00115 1.55859 A2 1.86660 -0.00006 -0.00009 -0.00007 -0.00016 1.86644 A3 2.09033 0.00068 -0.00056 0.00250 0.00195 2.09228 A4 1.91174 -0.00014 -0.00095 0.00113 0.00018 1.91193 A5 2.26958 -0.00055 0.00093 -0.00287 -0.00194 2.26764 A6 1.95228 -0.00039 0.00120 -0.00278 -0.00158 1.95070 A7 1.78299 -0.00081 -0.00300 0.00299 -0.00001 1.78298 A8 1.78993 -0.00150 -0.00395 0.00279 -0.00116 1.78877 A9 1.86962 -0.00148 -0.00318 -0.00027 -0.00346 1.86616 A10 1.90033 0.00066 -0.00091 0.00246 0.00155 1.90188 A11 1.93013 0.00087 0.00254 0.00108 0.00362 1.93376 A12 1.92115 0.00041 0.00086 -0.00164 -0.00077 1.92038 A13 1.91047 0.00133 0.00056 0.00475 0.00530 1.91577 A14 1.93117 -0.00178 0.00004 -0.00620 -0.00615 1.92502 A15 1.93802 0.00013 -0.00210 0.00368 0.00159 1.93961 A16 1.95926 -0.00031 -0.00238 0.00208 -0.00028 1.95898 A17 1.84782 0.00021 0.00127 0.00020 0.00146 1.84928 A18 1.93016 0.00003 -0.00146 0.00158 0.00014 1.93030 A19 1.90649 -0.00001 0.00421 -0.00591 -0.00171 1.90479 A20 1.87870 -0.00004 0.00089 -0.00220 -0.00132 1.87739 A21 1.93411 0.00003 0.00047 -0.00098 -0.00052 1.93359 A22 1.89824 0.00026 0.00244 -0.00079 0.00165 1.89988 A23 1.87794 -0.00025 -0.00051 -0.00254 -0.00305 1.87489 A24 1.89605 0.00012 -0.00263 0.00668 0.00405 1.90010 A25 1.95777 -0.00026 -0.00058 -0.00197 -0.00256 1.95522 A26 1.89866 0.00012 0.00097 -0.00049 0.00049 1.89915 A27 2.14234 -0.00090 0.00123 -0.00423 -0.00302 2.13932 A28 2.11139 0.00104 -0.00101 0.00402 0.00299 2.11439 A29 2.02944 -0.00014 -0.00022 0.00017 -0.00007 2.02937 A30 1.92423 0.00035 -0.00324 0.00674 0.00350 1.92774 A31 1.93291 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92717 -0.00001 0.00105 -0.00181 -0.00076 1.92641 A33 1.89561 -0.00018 0.00077 -0.00183 -0.00107 1.89454 A34 1.89260 -0.00016 0.00034 -0.00111 -0.00076 1.89183 A35 1.89031 -0.00004 0.00102 -0.00199 -0.00097 1.88935 A36 1.98582 0.00021 0.00055 -0.00036 0.00019 1.98601 A37 2.11162 -0.00031 0.00043 -0.00149 -0.00105 2.11057 A38 2.18573 0.00010 -0.00102 0.00189 0.00087 2.18661 A39 2.07729 0.00002 0.00030 -0.00051 -0.00022 2.07707 A40 2.04504 -0.00003 -0.00036 0.00045 0.00008 2.04513 A41 2.16082 0.00001 0.00004 0.00002 0.00005 2.16087 A42 2.13355 -0.00004 -0.00014 0.00020 0.00006 2.13362 A43 2.05438 0.00054 -0.00230 0.00575 0.00344 2.05783 A44 2.09524 -0.00050 0.00243 -0.00595 -0.00352 2.09172 A45 2.00085 0.00009 -0.00061 0.00122 0.00061 2.00146 A46 2.08241 -0.00017 -0.00279 0.00426 0.00147 2.08388 A47 2.19993 0.00007 0.00340 -0.00548 -0.00209 2.19785 A48 2.04581 -0.00005 0.00079 -0.00149 -0.00070 2.04512 A49 2.11297 -0.00001 0.00044 -0.00077 -0.00033 2.11264 A50 2.12440 0.00006 -0.00123 0.00226 0.00102 2.12543 A51 2.06680 0.00002 0.00115 -0.00195 -0.00080 2.06600 A52 2.12292 -0.00011 0.00066 -0.00145 -0.00079 2.12214 A53 2.09346 0.00009 -0.00181 0.00339 0.00159 2.09505 A54 1.92882 0.00101 0.00311 -0.00266 0.00044 1.92926 A55 2.13634 -0.00024 -0.00087 0.00112 0.00024 2.13658 A56 2.21800 -0.00077 -0.00224 0.00149 -0.00075 2.21725 A57 1.92837 0.00005 0.00056 -0.00094 -0.00038 1.92799 A58 2.10527 -0.00015 0.00053 -0.00135 -0.00082 2.10444 A59 2.24953 0.00011 -0.00109 0.00230 0.00120 2.25073 A60 2.06889 -0.00013 0.00051 -0.00110 -0.00059 2.06830 A61 2.08437 -0.00008 0.00110 -0.00198 -0.00087 2.08350 A62 2.12993 0.00021 -0.00162 0.00307 0.00145 2.13138 A63 2.12026 0.00030 0.00281 -0.00397 -0.00116 2.11910 A64 2.09219 -0.00015 -0.00253 0.00388 0.00136 2.09355 A65 2.07073 -0.00015 -0.00029 0.00008 -0.00020 2.07054 A66 2.01114 0.00144 0.00471 -0.00422 0.00050 2.01163 A67 2.11735 -0.00067 -0.00178 0.00134 -0.00044 2.11691 A68 2.15465 -0.00077 -0.00293 0.00288 -0.00005 2.15461 A69 2.11117 0.00008 0.00030 -0.00031 -0.00001 2.11116 A70 2.09710 0.00002 -0.00115 0.00205 0.00090 2.09800 A71 2.07490 -0.00010 0.00085 -0.00174 -0.00089 2.07402 A72 2.11052 0.00015 -0.00103 0.00206 0.00103 2.11154 A73 2.07259 0.00002 -0.00257 0.00443 0.00187 2.07446 A74 2.10008 -0.00016 0.00359 -0.00649 -0.00289 2.09718 A75 2.09228 0.00003 0.00129 -0.00206 -0.00077 2.09151 A76 2.10049 -0.00003 0.00154 -0.00266 -0.00112 2.09936 A77 2.09042 0.00000 -0.00283 0.00472 0.00190 2.09231 A78 2.09260 0.00002 0.00253 -0.00418 -0.00165 2.09095 A79 2.10107 -0.00003 0.00034 -0.00065 -0.00032 2.10076 A80 2.08951 0.00001 -0.00287 0.00483 0.00196 2.09147 A81 2.08906 -0.00012 -0.00280 0.00440 0.00160 2.09067 A82 2.09631 0.00014 0.00087 -0.00111 -0.00025 2.09606 A83 2.09781 -0.00002 0.00193 -0.00329 -0.00135 2.09645 A84 3.14362 -0.00015 -0.00159 -0.00223 -0.00381 3.13980 A85 3.14275 -0.00005 -0.00062 -0.00063 -0.00125 3.14150 D1 0.00635 0.00003 0.00056 0.00032 0.00088 0.00723 D2 -3.13131 0.00000 0.00557 -0.00933 -0.00376 -3.13507 D3 -0.00581 -0.00004 -0.00072 -0.00021 -0.00093 -0.00674 D4 -3.14056 -0.00005 -0.00036 -0.00102 -0.00139 3.14124 D5 -2.87605 0.00067 0.01635 -0.01416 0.00219 -2.87385 D6 -0.79898 0.00068 0.01511 -0.01493 0.00017 -0.79880 D7 1.32640 -0.00054 0.01618 -0.02034 -0.00416 1.32224 D8 3.00680 0.00004 -0.00006 0.00284 0.00279 3.00959 D9 0.01190 0.00015 0.00338 -0.00165 0.00174 0.01364 D10 -1.04089 -0.00015 0.00499 -0.00627 -0.00128 -1.04218 D11 1.04221 0.00019 0.00357 0.00085 0.00442 1.04663 D12 3.09611 0.00033 0.00575 -0.00155 0.00420 3.10031 D13 1.91979 -0.00021 0.00052 -0.00020 0.00033 1.92012 D14 -2.28029 0.00013 -0.00090 0.00692 0.00603 -2.27426 D15 -0.22639 0.00027 0.00129 0.00453 0.00581 -0.22058 D16 -0.01808 -0.00020 -0.00388 0.00137 -0.00250 -0.02058 D17 3.13130 0.00006 -0.00442 0.00821 0.00380 3.13510 D18 -2.99319 -0.00022 0.00022 -0.00438 -0.00415 -2.99734 D19 0.15620 0.00004 -0.00032 0.00246 0.00214 0.15834 D20 -0.00494 -0.00001 -0.00023 -0.00032 -0.00055 -0.00549 D21 3.13253 0.00002 -0.00548 0.00980 0.00432 3.13684 D22 0.00031 -0.00002 -0.00035 0.00017 -0.00019 0.00012 D23 3.13989 0.00003 0.00148 -0.00138 0.00012 3.14001 D24 -0.00228 -0.00007 -0.00203 0.00155 -0.00048 -0.00276 D25 3.12974 -0.00004 -0.00185 0.00198 0.00013 3.12986 D26 0.01540 0.00014 0.00239 -0.00037 0.00203 0.01743 D27 -3.13444 -0.00014 0.00297 -0.00761 -0.00462 -3.13906 D28 -0.00808 -0.00004 -0.00016 -0.00078 -0.00094 -0.00902 D29 -3.13986 -0.00007 -0.00035 -0.00121 -0.00156 -3.14142 D30 -0.96868 -0.00001 0.03133 -0.01860 0.01274 -0.95595 D31 1.20203 -0.00012 0.02609 -0.01218 0.01391 1.21594 D32 -3.03595 -0.00020 0.02667 -0.01360 0.01307 -3.02288 D33 -3.03226 -0.00017 0.03380 -0.02049 0.01331 -3.01896 D34 -0.86155 -0.00027 0.02856 -0.01407 0.01448 -0.84707 D35 1.18365 -0.00035 0.02913 -0.01550 0.01363 1.19729 D36 1.12469 0.00091 0.03283 -0.01481 0.01802 1.14271 D37 -2.98779 0.00081 0.02759 -0.00839 0.01920 -2.96859 D38 -0.94258 0.00073 0.02816 -0.00981 0.01835 -0.92423 D39 1.25375 0.00099 0.01833 0.01596 0.03429 1.28804 D40 -0.83067 0.00057 0.01671 0.01333 0.03003 -0.80063 D41 -2.93017 0.00051 0.01761 0.01071 0.02833 -2.90184 D42 -2.98488 -0.00018 0.01445 0.01613 0.03058 -2.95430 D43 1.21389 -0.00059 0.01282 0.01350 0.02632 1.24021 D44 -0.88561 -0.00066 0.01373 0.01088 0.02461 -0.86099 D45 -0.87099 0.00060 0.01574 0.01694 0.03269 -0.83831 D46 -2.95541 0.00019 0.01412 0.01431 0.02843 -2.92698 D47 1.22828 0.00012 0.01502 0.01169 0.02672 1.25500 D48 -3.09264 0.00040 0.03045 0.02621 0.05668 -3.03597 D49 0.04428 0.00011 0.03098 0.01397 0.04496 0.08924 D50 1.13467 0.00087 0.03248 0.02300 0.05548 1.19014 D51 -2.01160 0.00059 0.03301 0.01076 0.04376 -1.96784 D52 -0.98553 0.00063 0.03102 0.02592 0.05694 -0.92859 D53 2.15139 0.00035 0.03154 0.01368 0.04522 2.19661 D54 1.12851 -0.00025 -0.00511 0.00034 -0.00477 1.12373 D55 -0.96994 -0.00028 -0.00404 -0.00166 -0.00570 -0.97564 D56 -3.06368 -0.00024 -0.00609 0.00212 -0.00397 -3.06765 D57 -1.05861 0.00004 0.00055 -0.00623 -0.00567 -1.06428 D58 3.12613 0.00002 0.00162 -0.00823 -0.00660 3.11953 D59 1.03239 0.00006 -0.00042 -0.00445 -0.00487 1.02753 D60 -3.12319 0.00007 -0.00225 -0.00085 -0.00310 -3.12629 D61 1.06155 0.00005 -0.00118 -0.00285 -0.00403 1.05753 D62 -1.03219 0.00009 -0.00323 0.00094 -0.00229 -1.03448 D63 1.79171 0.00001 0.00051 -0.00209 -0.00158 1.79013 D64 -1.34548 -0.00002 0.00612 -0.01290 -0.00677 -1.35225 D65 -2.31642 -0.00003 -0.00506 0.00546 0.00040 -2.31602 D66 0.82957 -0.00007 0.00055 -0.00534 -0.00480 0.82478 D67 -0.23497 -0.00005 -0.00025 -0.00214 -0.00239 -0.23736 D68 2.91102 -0.00008 0.00536 -0.01295 -0.00758 2.90344 D69 -0.00155 0.00029 0.00284 0.00034 0.00319 0.00164 D70 3.13170 -0.00009 0.00080 -0.00579 -0.00496 3.12674 D71 -3.13868 0.00055 0.00234 0.01204 0.01437 -3.12431 D72 -0.00543 0.00018 0.00031 0.00591 0.00622 0.00079 D73 -3.13479 0.00009 -0.00098 0.00581 0.00484 -3.12994 D74 0.00962 0.00030 0.00185 0.00696 0.00884 0.01846 D75 0.00243 -0.00018 -0.00049 -0.00569 -0.00618 -0.00375 D76 -3.13635 0.00003 0.00235 -0.00454 -0.00218 -3.13853 D77 3.13839 -0.00043 -0.00226 -0.00797 -0.01023 3.12817 D78 -0.00212 -0.00034 -0.00144 -0.00677 -0.00821 -0.01032 D79 0.00500 -0.00006 -0.00027 -0.00195 -0.00221 0.00279 D80 -3.13551 0.00002 0.00056 -0.00075 -0.00019 -3.13571 D81 0.00072 0.00007 0.00063 0.00163 0.00226 0.00298 D82 3.14144 0.00011 0.00052 0.00258 0.00309 -3.13865 D83 3.13943 -0.00014 -0.00229 0.00047 -0.00180 3.13763 D84 -0.00303 -0.00010 -0.00240 0.00142 -0.00097 -0.00400 D85 0.00448 0.00004 0.00077 0.00007 0.00084 0.00532 D86 3.13850 0.00005 0.00039 0.00095 0.00134 3.13984 D87 -3.13494 -0.00001 -0.00122 0.00172 0.00051 -3.13444 D88 -0.00092 0.00000 -0.00159 0.00260 0.00101 0.00009 D89 -3.08811 -0.00010 0.00180 -0.00716 -0.00536 -3.09346 D90 0.05251 -0.00008 0.00278 -0.00826 -0.00548 0.04703 D91 0.05123 -0.00005 0.00387 -0.00888 -0.00501 0.04622 D92 -3.09135 -0.00003 0.00485 -0.00998 -0.00513 -3.09648 D93 -3.14152 -0.00002 -0.00071 0.00090 0.00019 -3.14133 D94 -0.00149 -0.00006 0.00040 -0.00256 -0.00215 -0.00364 D95 -0.00101 -0.00010 -0.00154 -0.00031 -0.00185 -0.00286 D96 3.13902 -0.00015 -0.00042 -0.00377 -0.00419 3.13482 D97 3.13879 0.00001 0.00054 -0.00078 -0.00024 3.13855 D98 -0.00122 0.00005 -0.00059 0.00270 0.00212 0.00090 D99 -0.00195 -0.00003 0.00066 -0.00171 -0.00105 -0.00301 D100 3.14122 0.00001 -0.00047 0.00177 0.00131 -3.14066 D101 -3.14098 0.00002 0.00070 -0.00067 0.00002 -3.14096 D102 0.00506 0.00000 0.00121 -0.00192 -0.00070 0.00436 D103 0.00158 -0.00000 -0.00028 0.00041 0.00014 0.00172 D104 -3.13556 -0.00001 0.00024 -0.00083 -0.00059 -3.13615 D105 -3.14145 -0.00002 -0.00086 0.00087 0.00001 -3.14144 D106 0.00071 -0.00001 0.00015 -0.00066 -0.00051 0.00020 D107 -0.00081 -0.00000 0.00010 -0.00020 -0.00011 -0.00092 D108 3.14135 0.00000 0.00111 -0.00174 -0.00063 3.14072 D109 -0.00131 0.00000 0.00025 -0.00031 -0.00006 -0.00137 D110 -3.14046 -0.00000 0.00017 -0.00041 -0.00024 -3.14069 D111 3.13589 0.00002 -0.00026 0.00092 0.00066 3.13655 D112 -0.00326 0.00001 -0.00034 0.00083 0.00049 -0.00277 D113 -0.00022 0.00000 0.00010 -0.00010 -0.00001 -0.00023 D114 -3.14159 0.00001 0.00036 -0.00043 -0.00007 3.14153 D115 3.14080 -0.00000 -0.00094 0.00146 0.00052 3.14132 D116 -0.00057 0.00000 -0.00067 0.00113 0.00046 -0.00011 D117 0.00025 -0.00000 -0.00005 -0.00000 -0.00006 0.00020 D118 -3.14001 -0.00001 -0.00036 0.00038 0.00001 -3.13999 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00085 0.00000 -0.00028 0.00046 0.00018 -0.00066 D121 0.00051 0.00000 -0.00012 0.00021 0.00009 0.00060 D122 3.14077 0.00001 0.00019 -0.00017 0.00002 3.14079 D123 -3.14131 -0.00000 -0.00038 0.00053 0.00015 -3.14116 D124 -0.00105 0.00000 -0.00007 0.00016 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.001777 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.277464 0.000006 NO RMS Displacement 0.049147 0.000004 NO Predicted change in Energy=-1.717783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769694 -1.447453 2.591977 2 9 0 -3.565282 -0.988689 1.730930 3 9 0 -6.950642 -0.999217 -1.511228 4 8 0 -0.807294 0.393065 -1.206150 5 7 0 -2.269889 1.996941 0.854213 6 7 0 1.604392 -1.017274 0.195671 7 7 0 -2.050675 2.793451 -0.228404 8 7 0 -3.954820 3.404447 0.838766 9 7 0 8.803921 0.592906 -1.722762 10 6 0 -1.522612 -0.144344 -0.113197 11 6 0 -0.839539 -1.497334 0.255364 12 6 0 -1.431545 0.836653 1.078251 13 6 0 -2.985520 -0.388735 -0.488794 14 6 0 -0.761088 -2.421512 -0.955518 15 6 0 0.521273 -1.301088 0.859218 16 6 0 -3.941179 -0.798993 0.440940 17 6 0 -3.439077 -0.190160 -1.795494 18 6 0 2.696210 -0.892425 1.028378 19 6 0 -5.274626 -1.011198 0.132901 20 6 0 -4.766327 -0.392209 -2.159160 21 6 0 -3.411309 2.367792 1.462095 22 6 0 2.425972 -1.089004 2.363640 23 6 0 -5.662285 -0.801353 -1.182732 24 6 0 4.005292 -0.575951 0.454401 25 6 0 -3.090755 3.617318 -0.184540 26 6 0 5.156278 -0.495349 1.256039 27 6 0 4.128999 -0.346729 -0.926220 28 6 0 6.388351 -0.194914 0.703916 29 6 0 5.356164 -0.046166 -1.491437 30 6 0 6.498259 0.032643 -0.678663 31 6 0 7.763066 0.340125 -1.252681 32 1 0 -1.476219 -1.958093 1.017979 33 1 0 -0.394201 1.165768 1.186933 34 1 0 -1.754164 0.376225 2.012694 35 1 0 -0.118127 -1.989392 -1.723903 36 1 0 -1.753463 -2.583854 -1.383516 37 1 0 -0.349956 -3.391378 -0.667590 38 1 0 -1.063590 1.329920 -1.279999 39 1 0 -2.717371 0.126295 -2.540727 40 1 0 -5.980115 -1.324710 0.892173 41 1 0 -5.106047 -0.237538 -3.176675 42 1 0 -3.787112 1.867981 2.344147 43 1 0 3.101072 -1.048593 3.206752 44 1 0 -3.216943 4.401815 -0.917612 45 1 0 5.090888 -0.672707 2.324667 46 1 0 3.243279 -0.408811 -1.548382 47 1 0 7.270045 -0.136312 1.332991 48 1 0 5.440217 0.128960 -2.558871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443410 0.000000 3 F 8.754473 4.687469 0.000000 4 O 4.505570 4.259364 6.306524 0.000000 5 N 4.911490 3.370558 6.040010 2.992774 0.000000 6 N 2.573724 5.392900 8.723671 3.125762 4.952698 7 N 5.821881 4.520797 6.327688 2.874689 1.361816 8 N 6.995407 4.499705 5.821484 4.812174 2.195519 9 N 9.344990 12.939344 15.836220 9.627163 11.456063 10 C 3.777662 2.878581 5.669992 1.412457 2.465646 11 C 2.837583 3.140970 6.380796 2.389701 3.822889 12 C 3.514820 2.882828 6.366809 2.409345 1.448890 13 C 4.971284 2.371339 4.140079 2.422907 2.829708 14 C 3.984571 4.139263 6.375133 2.826092 5.007428 15 C 1.756584 4.190156 7.844722 2.983453 4.320602 16 C 5.219175 1.356967 3.592759 3.735658 3.283482 17 C 6.208417 3.617906 3.614757 2.759304 3.629237 18 C 2.542511 6.301519 9.976110 4.349729 5.748123 19 C 6.539968 2.340099 2.347836 4.870530 4.312498 20 C 7.371185 4.114741 2.357861 4.147146 4.584829 21 C 5.771787 3.370749 5.718765 4.219001 1.345322 22 C 1.709936 6.025406 10.146111 5.039240 5.818294 23 C 7.485735 3.594710 1.344219 4.999812 4.846436 24 C 3.974650 7.688529 11.138911 5.182413 6.793932 25 C 6.947232 5.010939 6.162080 4.080894 2.092475 26 C 4.683305 8.748401 12.429367 6.512745 7.843528 27 C 4.987407 8.165447 11.114244 4.999265 7.043330 28 C 6.058294 10.037911 13.545572 7.468024 8.932633 29 C 6.298696 9.532272 12.343670 6.185672 8.236082 30 C 6.760490 10.398275 13.514098 7.333434 9.115295 31 C 8.178269 11.789791 14.776802 8.570650 10.384807 32 H 2.789686 2.410857 6.106197 3.304867 4.037205 33 H 3.187119 3.872128 7.413107 2.548443 2.078402 34 H 3.167212 2.285286 6.427539 3.355265 2.057856 35 H 4.439453 4.981984 6.907166 2.533598 5.212256 36 H 4.843786 3.940433 5.434893 3.128696 5.124237 37 H 3.956923 4.675910 7.071295 3.849833 5.919122 38 H 5.105579 4.549737 6.335276 0.974084 2.540657 39 H 6.401637 4.495465 4.499693 2.345348 3.901945 40 H 6.961633 2.578341 2.612318 5.840530 4.980019 41 H 8.322594 5.198343 2.599307 4.770735 5.411538 42 H 5.640745 2.930155 5.752623 4.864083 2.130375 43 H 2.443841 6.828024 11.103996 6.068559 6.607340 44 H 7.900913 6.016116 6.592726 4.686122 3.133639 45 H 4.398227 8.682261 12.641960 6.956370 7.966824 46 H 4.933556 7.579358 10.211072 4.143341 6.477278 47 H 6.749718 10.876084 14.527977 8.483565 9.787253 48 H 7.129523 10.037458 12.486142 6.397734 8.636216 6 7 8 9 10 6 N 0.000000 7 N 5.297262 0.000000 8 N 7.132323 2.266701 0.000000 9 N 7.622747 11.175767 13.313589 0.000000 10 C 3.261221 2.987100 4.406335 10.477190 0.000000 11 C 2.491349 4.484609 5.837191 10.063717 1.559810 12 C 3.665092 2.433049 3.608024 10.614605 1.546026 13 C 4.683038 3.326867 4.134028 11.894419 1.529999 14 C 2.982049 5.421031 6.881946 10.058070 2.544586 15 C 1.301535 4.956117 6.494451 8.880095 2.541872 16 C 5.555282 4.114326 4.222246 13.002175 2.566145 17 C 5.485019 3.644910 4.486259 12.268230 2.550501 18 C 1.378788 6.139879 7.920560 6.861421 4.434105 19 C 6.879307 4.999975 4.662409 14.290630 3.858705 20 C 6.820703 4.609882 4.905170 13.612954 3.843056 21 C 6.182213 2.211401 1.326121 12.747760 3.515615 22 C 2.319532 6.467807 7.951784 7.759235 4.755883 23 C 7.399406 5.184311 4.968968 14.543270 4.325790 24 C 2.454797 6.963751 8.908125 5.397509 5.573704 25 C 6.608208 1.327572 1.356125 12.369176 4.076061 26 C 3.743351 8.059774 9.919407 4.833514 6.826828 27 C 2.842870 6.966782 9.084857 4.834489 5.713377 28 C 4.880661 9.000929 10.952387 3.513461 7.953211 29 C 4.226722 8.032431 10.199559 3.514107 7.016178 30 C 5.081015 8.994947 11.087764 2.592318 8.042727 31 C 6.470666 10.167471 12.291179 1.169723 9.367868 32 H 3.324379 4.945770 5.910365 10.940774 2.138082 33 H 3.121322 2.719639 4.220297 9.664365 2.163341 34 H 4.064888 3.309596 3.923152 11.201506 2.200915 35 H 2.756239 5.370926 7.097956 9.288229 2.823323 36 H 4.027802 5.507996 6.756053 11.030196 2.760110 37 H 3.193911 6.429420 7.838839 10.038992 3.496527 38 H 3.847733 2.054778 4.141502 9.904898 1.935351 39 H 5.241494 3.592359 4.868114 11.559712 2.719116 40 H 7.622623 5.801331 5.144861 15.135483 4.719467 41 H 7.550543 5.216751 5.541944 14.010379 4.715356 42 H 6.481432 3.238785 2.157551 13.292843 3.900764 43 H 3.362684 7.287119 8.673093 7.714734 5.763522 44 H 7.338337 2.102860 2.150364 12.635553 4.917866 45 H 4.099635 8.338726 10.032743 5.636495 7.068291 46 H 2.469392 6.326356 8.488348 5.652838 4.984317 47 H 5.845444 9.894306 11.780442 3.496021 8.910799 48 H 4.859517 8.285171 10.513775 3.496974 7.384918 11 12 13 14 15 11 C 0.000000 12 C 2.544623 0.000000 13 C 2.527449 2.524290 0.000000 14 C 1.525285 3.898893 3.049280 0.000000 15 C 1.501653 2.903689 3.866151 2.488587 0.000000 16 C 3.184696 3.062640 1.394992 3.833489 4.510048 17 C 3.559820 3.652799 1.397358 3.585542 4.895511 18 C 3.669467 4.475552 5.902336 4.269293 2.219454 19 C 4.463331 4.367781 2.452340 4.852388 5.848420 20 C 4.740347 4.807462 2.441599 4.648522 6.155922 21 C 4.796812 2.532033 3.403778 5.983808 5.411963 22 C 3.908340 4.498980 6.157191 4.790589 2.436420 23 C 5.080491 5.068951 2.795868 5.167037 6.531132 24 C 4.935681 5.651887 7.056636 5.302107 3.581632 25 C 5.605458 3.475589 4.018969 6.518377 6.190872 26 C 6.160775 6.723485 8.327345 6.604264 4.721224 27 C 5.235113 6.028096 7.128077 5.312112 4.136941 28 C 7.357981 7.896520 9.451433 7.669807 5.972466 29 C 6.598783 7.311338 8.408706 6.584091 5.520560 30 C 7.553576 8.161799 9.495034 7.667962 6.314133 31 C 8.924980 9.498455 10.800317 8.965275 7.719927 32 H 1.095099 2.795752 2.647874 2.149618 2.108752 33 H 2.856267 1.093714 3.455354 4.194435 2.651579 34 H 2.726715 1.090533 2.891167 4.198073 3.053113 35 H 2.163343 4.190902 3.508495 1.091120 2.748656 36 H 2.168342 4.226557 2.671523 1.092861 3.442348 37 H 2.163085 4.700429 3.999254 1.092049 2.731208 38 H 3.225044 2.437221 2.696960 3.777571 3.743026 39 H 3.739057 3.905759 2.132507 3.582074 4.907735 40 H 5.182746 5.039405 3.427933 5.644040 6.501515 41 H 5.618636 5.723656 3.426981 5.346209 7.006162 42 H 4.937262 2.866152 3.709566 6.200352 5.550693 43 H 4.943731 5.350634 7.151159 5.841719 3.497146 44 H 6.467448 4.458867 4.815268 7.251928 7.046594 45 H 6.334981 6.809835 8.557135 6.932788 4.839812 46 H 4.594321 5.504939 6.318312 4.520775 3.741927 47 H 8.293311 8.759521 10.419175 8.657858 6.864917 48 H 7.071074 7.807086 8.691735 6.894334 6.158278 16 17 18 19 20 16 C 0.000000 17 C 2.371586 0.000000 18 C 6.663989 6.790374 0.000000 19 C 1.384919 2.786046 8.021859 0.000000 20 C 2.758053 1.390924 8.130195 2.427974 0.000000 21 C 3.369280 4.141953 6.936781 4.081211 4.750491 22 C 6.657439 7.246041 1.376444 8.017573 8.524694 23 C 2.366119 2.385726 8.646488 1.387517 1.386922 24 C 7.949612 7.786494 1.464001 9.295681 9.154548 25 C 4.540733 4.148903 7.436258 5.127692 4.773151 26 C 9.138945 9.126068 2.502285 10.503871 10.494394 27 C 8.197649 7.619444 2.484174 9.486381 8.980480 28 C 10.350520 10.140287 3.771432 11.705444 11.517941 29 C 9.525829 8.801673 3.760448 10.797382 10.150390 30 C 10.532188 10.002379 4.269111 11.846901 11.369400 31 C 11.880879 11.227816 5.691699 13.180566 12.583469 32 H 2.784333 3.859277 4.306382 4.013461 4.834357 33 H 4.122844 4.472659 3.716443 5.446899 5.721810 34 H 2.938467 4.202621 4.731193 4.225189 5.202690 35 H 4.551848 3.777706 4.086427 5.567231 4.934187 36 H 3.361617 2.956482 5.336455 4.143834 3.805559 37 H 4.565762 4.589404 4.289546 5.527967 5.542935 38 H 3.971703 2.866935 4.939992 5.020951 4.177189 39 H 3.353238 1.084609 6.563776 3.870624 2.147711 40 H 2.153428 3.868803 8.688156 1.082820 3.413718 41 H 3.841781 2.165340 8.887439 3.402978 1.083822 42 H 3.280044 4.636131 7.168302 3.923262 5.132942 43 H 7.570028 8.278461 2.221175 8.922011 9.545670 44 H 5.423891 4.680412 8.171979 5.885435 5.188902 45 H 9.227275 9.485192 2.731871 10.600108 10.832731 46 H 7.464990 6.690497 2.678219 8.703120 8.032877 47 H 11.266163 11.156863 4.645907 12.632276 12.535343 48 H 9.892955 8.917760 4.630459 11.106460 10.227655 21 22 23 24 25 21 C 0.000000 22 C 6.843689 0.000000 23 C 4.701647 8.836255 0.000000 24 C 8.042826 2.530349 9.807806 0.000000 25 C 2.091764 7.686155 5.209013 8.267142 0.000000 26 C 9.035684 3.005624 11.094257 1.404952 9.327532 27 C 8.362352 3.778154 9.805189 1.404977 8.269741 28 C 10.157541 4.387997 12.212495 2.426194 10.255532 29 C 9.561335 4.953297 11.048612 2.427305 9.299438 30 C 10.403620 5.205499 12.199527 2.805193 10.249061 31 C 11.676819 6.603390 13.473972 4.227788 11.387992 32 H 4.759737 4.218201 4.868708 5.681100 5.927730 33 H 3.259373 3.797633 6.102261 4.788082 3.893898 34 H 2.648703 4.443377 5.183710 6.042040 4.137511 35 H 6.323028 4.898076 5.695787 4.872926 6.530035 36 H 5.946827 5.808909 4.300758 6.369683 6.456038 37 H 6.861157 4.711163 5.932490 5.306004 7.541031 38 H 3.756067 5.595029 5.069495 5.686304 3.246786 39 H 4.639875 7.209975 3.373011 7.393114 4.228272 40 H 4.534109 8.537159 2.163365 10.023006 5.825063 41 H 5.583732 9.388898 2.145483 9.814058 5.279602 42 H 1.081229 6.880884 4.804217 8.382452 3.152674 43 H 7.558216 1.080847 9.804342 2.935378 8.462288 44 H 3.136563 8.529842 5.755254 8.878133 1.081089 45 H 9.070613 2.697517 11.311460 2.164665 9.572864 46 H 7.813836 4.053957 8.921707 2.149358 7.628222 47 H 10.971715 5.043302 13.191524 3.409372 11.123795 48 H 9.976475 5.899171 11.226077 3.411117 9.517541 26 27 28 29 30 26 C 0.000000 27 C 2.416536 0.000000 28 C 1.383150 2.790173 0.000000 29 C 2.791118 1.384103 2.430455 0.000000 30 C 2.413040 2.412177 1.405485 1.403991 0.000000 31 C 3.713090 3.712787 2.450384 2.449367 1.422596 32 H 6.796051 6.147754 8.065909 7.525562 8.392492 33 H 5.794127 5.216551 6.934535 6.458263 7.229829 34 H 7.006167 6.616003 8.266780 7.938143 8.686998 35 H 6.239517 4.623064 7.172776 5.813608 6.996979 36 H 7.685936 6.310087 8.738051 7.549722 8.685262 37 H 6.511985 5.421976 7.583086 6.665507 7.656507 38 H 6.960593 5.468025 7.860819 6.568985 7.695849 39 H 8.763345 7.050047 9.671869 8.143262 9.402334 40 H 11.173159 10.317810 12.421386 11.654506 12.649892 41 H 11.181714 9.505922 12.131859 10.598798 11.873204 42 H 9.314157 8.846754 10.511229 10.098275 10.876337 43 H 2.887080 4.316331 4.218905 5.306909 5.273178 44 H 9.940714 8.747091 10.771302 9.675328 10.655135 45 H 1.085218 3.405842 2.130382 3.876283 3.390900 46 H 3.395855 1.084177 3.874284 2.144537 3.397968 47 H 2.145423 3.874852 1.084690 3.412984 2.161239 48 H 3.876071 2.147352 3.413156 1.084966 2.159609 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.554204 3.310259 0.000000 34 H 10.061891 2.552597 1.776164 0.000000 35 H 8.231762 3.059952 4.301653 4.715392 0.000000 36 H 9.956459 2.497121 4.744941 4.505142 1.773011 37 H 8.949166 2.482723 4.920244 4.832241 1.770623 38 H 8.882021 4.032616 2.561402 3.496893 3.479768 39 H 10.561455 4.306915 4.513654 4.660888 3.449550 40 H 14.008822 4.549954 6.123055 4.691206 6.453569 41 H 13.024958 5.807846 6.573571 6.208170 5.482598 42 H 12.193364 4.662380 3.652956 2.543241 6.699986 43 H 6.599187 5.154562 4.604346 5.198961 5.963196 44 H 11.711967 6.872049 4.782152 5.189585 7.148447 45 H 4.578623 6.818104 5.895815 6.931978 6.727438 46 H 4.590950 5.591077 4.815861 6.186436 3.718615 47 H 2.675026 8.939533 7.775436 9.064272 8.207533 48 H 2.673266 8.061435 7.010454 8.527571 6.006645 36 37 38 39 40 36 H 0.000000 37 H 1.770445 0.000000 38 H 3.975458 4.814040 0.000000 39 H 3.100510 4.635442 2.402735 0.000000 40 H 4.962740 6.196989 5.994799 4.953355 0.000000 41 H 4.467711 6.233989 4.732416 2.498516 4.301332 42 H 6.152238 6.967457 4.565251 5.295264 4.136517 43 H 6.855223 5.692869 6.567547 8.262454 9.375579 44 H 7.152510 8.307586 3.768924 4.600451 6.610865 45 H 8.015499 6.778463 7.408221 9.234683 11.182319 46 H 5.452102 4.752141 4.652348 6.066336 9.584685 47 H 9.736198 8.524212 8.855903 10.715555 13.310648 48 H 7.777522 7.035328 6.736269 8.157608 12.018604 41 42 43 44 45 41 H 0.000000 42 H 6.054113 0.000000 43 H 10.428938 7.529779 0.000000 44 H 5.495060 4.169470 9.307773 0.000000 45 H 11.594465 9.234411 2.208785 10.260760 0.000000 46 H 8.508344 8.352363 4.800088 8.079261 4.299280 47 H 13.172509 11.282745 4.660855 11.646317 2.453541 48 H 10.570700 10.592799 6.332507 9.792723 4.961214 46 47 48 46 H 0.000000 47 H 4.958973 0.000000 48 H 2.477261 4.308739 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2945126 0.0604391 0.0592788 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1045548150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.004042 0.008626 0.005426 Rot= 1.000000 -0.000371 -0.000088 0.000543 Ang= -0.08 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1339 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1279 576. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.28994854 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000366031 -0.000001756 -0.000132316 2 9 -0.000152937 -0.000688904 0.000081026 3 9 0.000012850 -0.000058820 0.000031326 4 8 -0.000056748 0.000115962 0.000220049 5 7 0.000446049 0.000999508 -0.000592162 6 7 0.000374862 0.000096765 0.000147922 7 7 0.001147582 -0.001163640 -0.000585200 8 7 -0.000812782 0.000191885 0.000487340 9 7 -0.000425513 -0.000104420 0.000084003 10 6 -0.000274688 -0.000176684 0.000392214 11 6 0.000013902 0.000686785 -0.000849510 12 6 0.000413063 0.000258690 -0.000063873 13 6 0.000006562 0.000240879 -0.000604774 14 6 0.000112289 0.000252905 0.000077892 15 6 0.000369474 0.000046078 0.000348250 16 6 0.000054905 -0.000033683 -0.000180038 17 6 0.000440390 -0.000363681 0.000500218 18 6 -0.000258135 0.000044603 -0.000549945 19 6 -0.000190518 0.000002345 -0.000241356 20 6 -0.000229869 -0.000088753 0.000176758 21 6 -0.000043870 0.001317130 -0.001082955 22 6 -0.000107421 -0.000098147 0.000120207 23 6 0.000054213 0.000129239 -0.000043140 24 6 -0.000008036 0.000018312 -0.000395512 25 6 -0.000089603 -0.001462569 0.001771637 26 6 -0.000293012 0.000090193 -0.000487247 27 6 -0.000369340 -0.000256219 0.000831357 28 6 -0.000243453 0.000031136 -0.000594442 29 6 0.000326719 -0.000032421 0.000600752 30 6 -0.000029829 -0.000037860 0.000080061 31 6 0.001007717 0.000251466 -0.000183234 32 1 -0.000513826 -0.000129571 0.000392740 33 1 0.000094421 -0.000043242 -0.000154162 34 1 0.000201873 0.000192258 -0.000067958 35 1 -0.000019767 0.000057451 0.000052912 36 1 -0.000092626 0.000029380 0.000011277 37 1 0.000096440 -0.000056311 -0.000017947 38 1 -0.000311692 -0.000364673 0.000202140 39 1 0.000216058 0.000075206 0.000004712 40 1 0.000007903 0.000024862 -0.000059098 41 1 0.000013546 0.000010678 0.000116725 42 1 -0.000261319 0.000065568 -0.000054444 43 1 -0.000082344 0.000006974 -0.000056203 44 1 -0.000042982 -0.000070031 0.000149033 45 1 -0.000052422 -0.000019538 0.000133838 46 1 -0.000323296 -0.000042730 0.000050938 47 1 0.000119107 0.000044235 -0.000159779 48 1 0.000122137 0.000013159 0.000089969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771637 RMS 0.000400477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544062 RMS 0.000374733 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= -5.79D-05 DEPred=-1.72D-04 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.64D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00243 0.00262 0.00437 0.00709 0.00756 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01593 Eigenvalues --- 0.01672 0.01707 0.01758 0.01770 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02128 Eigenvalues --- 0.02148 0.02165 0.02171 0.02172 0.02185 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02332 0.02420 Eigenvalues --- 0.02467 0.02521 0.02552 0.03815 0.04607 Eigenvalues --- 0.04875 0.05280 0.05371 0.05641 0.05677 Eigenvalues --- 0.05835 0.06449 0.07029 0.09221 0.12552 Eigenvalues --- 0.13885 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16147 0.16878 Eigenvalues --- 0.16950 0.18276 0.19553 0.21504 0.22035 Eigenvalues --- 0.22269 0.22554 0.23307 0.23629 0.23852 Eigenvalues --- 0.23897 0.24446 0.24648 0.24764 0.24849 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26806 0.28407 0.28676 0.29473 Eigenvalues --- 0.29799 0.30693 0.32465 0.33096 0.34233 Eigenvalues --- 0.34321 0.34448 0.34553 0.34716 0.34871 Eigenvalues --- 0.35201 0.35357 0.35378 0.35416 0.35472 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35933 Eigenvalues --- 0.36501 0.38483 0.41404 0.41552 0.42224 Eigenvalues --- 0.42565 0.43001 0.43794 0.45017 0.45448 Eigenvalues --- 0.46675 0.46718 0.46878 0.47075 0.47278 Eigenvalues --- 0.47586 0.47987 0.48400 0.49188 0.50970 Eigenvalues --- 0.51893 0.52640 0.54585 0.55318 0.58688 Eigenvalues --- 0.60758 0.63971 1.21956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.63196140D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45803 0.38384 0.15813 Iteration 1 RMS(Cart)= 0.02395095 RMS(Int)= 0.00012889 Iteration 2 RMS(Cart)= 0.00023276 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31946 -0.00031 0.00174 -0.00260 -0.00086 3.31860 R2 3.23131 0.00015 0.00167 -0.00173 -0.00006 3.23125 R3 2.56430 0.00013 0.00155 -0.00175 -0.00021 2.56409 R4 2.54021 -0.00001 -0.00210 0.00249 0.00039 2.54060 R5 2.66916 -0.00061 -0.00199 0.00152 -0.00046 2.66869 R6 1.84075 -0.00029 -0.00013 -0.00002 -0.00015 1.84061 R7 2.57346 -0.00132 -0.00058 -0.00063 -0.00122 2.57224 R8 2.73801 -0.00030 -0.00119 0.00124 0.00006 2.73806 R9 2.54229 0.00060 0.00134 -0.00091 0.00043 2.54272 R10 2.45954 -0.00024 -0.00173 0.00185 0.00012 2.45966 R11 2.60553 -0.00078 -0.00111 0.00043 -0.00068 2.60485 R12 2.50875 0.00036 0.00041 -0.00010 0.00031 2.50906 R13 2.50601 -0.00121 -0.00202 0.00122 -0.00079 2.50521 R14 2.56271 -0.00035 -0.00082 0.00045 -0.00037 2.56234 R15 2.21046 -0.00043 -0.00052 0.00042 -0.00009 2.21037 R16 2.94761 -0.00115 0.00012 -0.00242 -0.00230 2.94532 R17 2.92157 0.00008 0.00031 -0.00061 -0.00030 2.92126 R18 2.89128 -0.00005 -0.00030 0.00037 0.00007 2.89135 R19 2.88237 -0.00027 -0.00032 -0.00001 -0.00033 2.88204 R20 2.83771 -0.00024 -0.00050 0.00010 -0.00040 2.83731 R21 2.06944 0.00063 0.00121 -0.00074 0.00047 2.06991 R22 2.06682 0.00006 0.00028 -0.00021 0.00006 2.06688 R23 2.06081 -0.00020 0.00016 -0.00023 -0.00007 2.06073 R24 2.63615 0.00036 -0.00053 0.00105 0.00052 2.63668 R25 2.64062 -0.00068 -0.00050 -0.00009 -0.00059 2.64003 R26 2.06192 -0.00003 -0.00035 0.00045 0.00010 2.06202 R27 2.06521 0.00007 0.00022 -0.00020 0.00002 2.06523 R28 2.06367 0.00008 0.00012 -0.00001 0.00011 2.06378 R29 2.61712 0.00020 -0.00013 0.00039 0.00025 2.61737 R30 2.62846 0.00012 -0.00029 0.00047 0.00018 2.62865 R31 2.04961 0.00016 0.00027 -0.00015 0.00011 2.04973 R32 2.60110 0.00028 0.00001 0.00031 0.00033 2.60143 R33 2.76656 -0.00018 0.00007 -0.00037 -0.00030 2.76626 R34 2.62203 -0.00027 0.00028 -0.00067 -0.00039 2.62164 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62090 -0.00030 0.00013 -0.00051 -0.00039 2.62052 R37 2.04813 -0.00011 0.00000 -0.00018 -0.00018 2.04795 R38 2.04323 0.00001 0.00035 -0.00041 -0.00006 2.04316 R39 2.04251 -0.00009 0.00001 -0.00016 -0.00015 2.04236 R40 2.65497 -0.00030 -0.00092 0.00073 -0.00019 2.65479 R41 2.65502 -0.00095 -0.00073 -0.00032 -0.00105 2.65397 R42 2.04296 -0.00014 0.00000 -0.00027 -0.00027 2.04269 R43 2.61378 0.00034 0.00015 0.00022 0.00038 2.61415 R44 2.05076 0.00014 0.00061 -0.00053 0.00009 2.05085 R45 2.61558 0.00051 0.00023 0.00031 0.00054 2.61612 R46 2.04880 0.00024 0.00028 0.00004 0.00032 2.04912 R47 2.65598 -0.00058 -0.00070 0.00012 -0.00058 2.65540 R48 2.04977 0.00001 0.00025 -0.00030 -0.00004 2.04972 R49 2.65316 -0.00027 -0.00055 0.00032 -0.00023 2.65293 R50 2.05029 -0.00008 0.00021 -0.00038 -0.00017 2.05012 R51 2.68832 0.00059 0.00118 -0.00063 0.00055 2.68887 A1 1.55859 -0.00033 -0.00109 0.00071 -0.00038 1.55821 A2 1.86644 -0.00071 0.00006 -0.00208 -0.00202 1.86441 A3 2.09228 -0.00104 -0.00121 -0.00029 -0.00150 2.09078 A4 1.91193 0.00039 -0.00036 0.00088 0.00051 1.91244 A5 2.26764 0.00063 0.00131 -0.00075 0.00056 2.26820 A6 1.95070 -0.00001 0.00119 -0.00163 -0.00045 1.95025 A7 1.78298 -0.00128 -0.00082 -0.00186 -0.00269 1.78029 A8 1.78877 -0.00126 -0.00046 -0.00292 -0.00339 1.78538 A9 1.86616 0.00047 0.00100 -0.00308 -0.00208 1.86408 A10 1.90188 -0.00080 -0.00109 -0.00186 -0.00295 1.89893 A11 1.93376 -0.00036 -0.00126 0.00049 -0.00077 1.93299 A12 1.92038 -0.00006 0.00065 0.00018 0.00082 1.92120 A13 1.91577 -0.00063 -0.00272 0.00390 0.00118 1.91695 A14 1.92502 0.00135 0.00335 0.00023 0.00358 1.92859 A15 1.93961 0.00001 -0.00144 0.00121 -0.00023 1.93938 A16 1.95898 -0.00018 -0.00050 -0.00091 -0.00141 1.95757 A17 1.84928 -0.00003 -0.00044 0.00091 0.00047 1.84975 A18 1.93030 0.00003 -0.00048 0.00010 -0.00037 1.92993 A19 1.90479 0.00007 0.00209 -0.00104 0.00104 1.90583 A20 1.87739 0.00010 0.00096 -0.00032 0.00064 1.87803 A21 1.93359 -0.00045 0.00041 -0.00141 -0.00100 1.93260 A22 1.89988 -0.00000 -0.00022 -0.00077 -0.00099 1.89889 A23 1.87489 0.00030 0.00151 -0.00012 0.00140 1.87628 A24 1.90010 -0.00020 -0.00292 0.00153 -0.00140 1.89871 A25 1.95522 0.00043 0.00123 0.00047 0.00170 1.95692 A26 1.89915 -0.00007 0.00000 0.00026 0.00026 1.89941 A27 2.13932 0.00132 0.00198 -0.00035 0.00164 2.14096 A28 2.11439 -0.00122 -0.00190 0.00048 -0.00141 2.11298 A29 2.02937 -0.00009 -0.00002 -0.00017 -0.00019 2.02919 A30 1.92774 -0.00011 -0.00279 0.00297 0.00018 1.92792 A31 1.93286 -0.00008 0.00006 -0.00025 -0.00019 1.93267 A32 1.92641 0.00007 0.00070 -0.00052 0.00019 1.92660 A33 1.89454 0.00007 0.00079 -0.00092 -0.00013 1.89442 A34 1.89183 0.00001 0.00051 -0.00069 -0.00018 1.89165 A35 1.88935 0.00004 0.00081 -0.00069 0.00012 1.88947 A36 1.98601 0.00036 0.00005 0.00066 0.00071 1.98672 A37 2.11057 0.00007 0.00069 -0.00080 -0.00010 2.11047 A38 2.18661 -0.00043 -0.00075 0.00013 -0.00061 2.18599 A39 2.07707 0.00051 0.00020 0.00067 0.00088 2.07795 A40 2.04513 -0.00035 -0.00014 -0.00051 -0.00065 2.04448 A41 2.16087 -0.00015 -0.00002 -0.00017 -0.00019 2.16069 A42 2.13362 0.00015 -0.00007 0.00031 0.00023 2.13385 A43 2.05783 -0.00024 -0.00250 0.00262 0.00012 2.05795 A44 2.09172 0.00009 0.00258 -0.00293 -0.00035 2.09137 A45 2.00146 -0.00005 -0.00050 0.00049 -0.00001 2.00145 A46 2.08388 -0.00061 -0.00157 0.00053 -0.00104 2.08284 A47 2.19785 0.00066 0.00207 -0.00102 0.00105 2.19890 A48 2.04512 0.00010 0.00060 -0.00046 0.00014 2.04525 A49 2.11264 -0.00002 0.00030 -0.00036 -0.00005 2.11258 A50 2.12543 -0.00008 -0.00090 0.00081 -0.00008 2.12535 A51 2.06600 0.00009 0.00075 -0.00073 0.00002 2.06602 A52 2.12214 -0.00003 0.00061 -0.00074 -0.00013 2.12201 A53 2.09505 -0.00006 -0.00136 0.00147 0.00011 2.09516 A54 1.92926 0.00060 0.00062 0.00109 0.00171 1.93097 A55 2.13658 -0.00005 -0.00037 0.00044 0.00008 2.13665 A56 2.21725 -0.00055 -0.00021 -0.00159 -0.00180 2.21546 A57 1.92799 0.00003 0.00036 -0.00024 0.00012 1.92811 A58 2.10444 -0.00004 0.00059 -0.00090 -0.00031 2.10413 A59 2.25073 0.00001 -0.00095 0.00115 0.00019 2.25092 A60 2.06830 -0.00001 0.00046 -0.00055 -0.00009 2.06821 A61 2.08350 0.00011 0.00078 -0.00067 0.00011 2.08361 A62 2.13138 -0.00010 -0.00123 0.00122 -0.00001 2.13137 A63 2.11910 0.00067 0.00140 -0.00013 0.00127 2.12038 A64 2.09355 -0.00050 -0.00143 0.00059 -0.00084 2.09271 A65 2.07054 -0.00017 0.00003 -0.00046 -0.00043 2.07010 A66 2.01163 0.00154 0.00103 0.00276 0.00379 2.01543 A67 2.11691 -0.00069 -0.00025 -0.00139 -0.00164 2.11527 A68 2.15461 -0.00085 -0.00078 -0.00136 -0.00215 2.15246 A69 2.11116 0.00013 0.00009 0.00017 0.00026 2.11142 A70 2.09800 -0.00011 -0.00081 0.00067 -0.00013 2.09787 A71 2.07402 -0.00002 0.00072 -0.00084 -0.00013 2.07389 A72 2.11154 -0.00002 -0.00084 0.00091 0.00007 2.11161 A73 2.07446 -0.00022 -0.00172 0.00129 -0.00043 2.07403 A74 2.09718 0.00025 0.00256 -0.00220 0.00036 2.09754 A75 2.09151 0.00023 0.00077 -0.00038 0.00040 2.09191 A76 2.09936 0.00010 0.00103 -0.00078 0.00026 2.09962 A77 2.09231 -0.00033 -0.00181 0.00116 -0.00065 2.09166 A78 2.09095 0.00039 0.00159 -0.00096 0.00063 2.09158 A79 2.10076 -0.00006 0.00026 -0.00032 -0.00005 2.10071 A80 2.09147 -0.00033 -0.00186 0.00127 -0.00058 2.09089 A81 2.09067 -0.00055 -0.00164 0.00072 -0.00092 2.08974 A82 2.09606 0.00019 0.00037 0.00003 0.00040 2.09646 A83 2.09645 0.00036 0.00127 -0.00074 0.00052 2.09698 A84 3.13980 0.00022 0.00163 0.00252 0.00415 3.14396 A85 3.14150 0.00003 0.00050 -0.00009 0.00042 3.14192 D1 0.00723 0.00000 -0.00032 0.00051 0.00019 0.00742 D2 -3.13507 0.00007 0.00358 -0.00197 0.00160 -3.13347 D3 -0.00674 -0.00000 0.00030 -0.00066 -0.00035 -0.00709 D4 3.14124 -0.00001 0.00065 -0.00137 -0.00072 3.14052 D5 -2.87385 -0.00027 0.00332 -0.00413 -0.00081 -2.87466 D6 -0.79880 -0.00051 0.00407 -0.00664 -0.00257 -0.80137 D7 1.32224 0.00041 0.00672 -0.00726 -0.00054 1.32169 D8 3.00959 0.00006 -0.00153 0.00184 0.00030 3.00989 D9 0.01364 0.00008 -0.00001 0.00294 0.00292 0.01656 D10 -1.04218 0.00047 0.00207 0.00660 0.00867 -1.03350 D11 1.04663 -0.00006 -0.00141 0.00714 0.00573 1.05236 D12 3.10031 0.00002 -0.00069 0.00696 0.00627 3.10659 D13 1.92012 0.00037 -0.00003 0.00541 0.00538 1.92550 D14 -2.27426 -0.00015 -0.00351 0.00595 0.00243 -2.27182 D15 -0.22058 -0.00007 -0.00279 0.00578 0.00298 -0.21760 D16 -0.02058 -0.00009 0.00028 -0.00325 -0.00297 -0.02356 D17 3.13510 -0.00016 -0.00328 0.00116 -0.00212 3.13298 D18 -2.99734 0.00012 0.00231 -0.00208 0.00023 -2.99711 D19 0.15834 0.00005 -0.00125 0.00233 0.00108 0.15942 D20 -0.00549 -0.00001 0.00023 -0.00020 0.00004 -0.00546 D21 3.13684 -0.00007 -0.00385 0.00241 -0.00145 3.13540 D22 0.00012 0.00000 0.00000 -0.00033 -0.00032 -0.00020 D23 3.14001 0.00001 0.00035 0.00003 0.00038 3.14039 D24 -0.00276 -0.00007 -0.00030 -0.00180 -0.00211 -0.00486 D25 3.12986 -0.00003 -0.00058 -0.00031 -0.00089 3.12898 D26 0.01743 0.00002 -0.00044 0.00194 0.00150 0.01893 D27 -3.13906 0.00010 0.00333 -0.00271 0.00062 -3.13844 D28 -0.00902 0.00003 0.00047 -0.00002 0.00045 -0.00857 D29 -3.14142 -0.00001 0.00075 -0.00155 -0.00080 3.14096 D30 -0.95595 -0.00000 0.00174 0.00868 0.01043 -0.94552 D31 1.21594 -0.00008 -0.00034 0.00905 0.00871 1.22466 D32 -3.02288 -0.00007 0.00028 0.00874 0.00902 -3.01386 D33 -3.01896 0.00072 0.00211 0.01258 0.01470 -3.00426 D34 -0.84707 0.00063 0.00003 0.01295 0.01298 -0.83409 D35 1.19729 0.00065 0.00065 0.01264 0.01329 1.21058 D36 1.14271 -0.00051 -0.00071 0.00964 0.00894 1.15164 D37 -2.96859 -0.00060 -0.00279 0.01001 0.00722 -2.96137 D38 -0.92423 -0.00058 -0.00217 0.00970 0.00753 -0.91670 D39 1.28804 -0.00045 -0.01353 -0.00071 -0.01424 1.27380 D40 -0.80063 -0.00005 -0.01167 0.00013 -0.01154 -0.81217 D41 -2.90184 -0.00009 -0.01049 -0.00151 -0.01200 -2.91384 D42 -2.95430 -0.00038 -0.01259 -0.00541 -0.01799 -2.97229 D43 1.24021 0.00002 -0.01073 -0.00456 -0.01529 1.22492 D44 -0.86099 -0.00002 -0.00955 -0.00621 -0.01576 -0.87675 D45 -0.83831 -0.00033 -0.01337 -0.00026 -0.01363 -0.85194 D46 -2.92698 0.00007 -0.01151 0.00058 -0.01093 -2.93791 D47 1.25500 0.00002 -0.01034 -0.00106 -0.01140 1.24360 D48 -3.03597 -0.00040 -0.02231 -0.00481 -0.02712 -3.06309 D49 0.08924 -0.00016 -0.01582 -0.00721 -0.02303 0.06621 D50 1.19014 -0.00037 -0.02110 -0.00374 -0.02484 1.16530 D51 -1.96784 -0.00013 -0.01461 -0.00614 -0.02074 -1.98858 D52 -0.92859 -0.00075 -0.02230 -0.00667 -0.02897 -0.95756 D53 2.19661 -0.00051 -0.01580 -0.00907 -0.02487 2.17174 D54 1.12373 -0.00010 0.00118 -0.00588 -0.00470 1.11903 D55 -0.97564 -0.00006 0.00198 -0.00651 -0.00454 -0.98018 D56 -3.06765 -0.00011 0.00047 -0.00516 -0.00469 -3.07234 D57 -1.06428 0.00010 0.00323 -0.00566 -0.00243 -1.06671 D58 3.11953 0.00014 0.00403 -0.00630 -0.00227 3.11726 D59 1.02753 0.00009 0.00252 -0.00494 -0.00242 1.02511 D60 -3.12629 -0.00009 0.00106 -0.00470 -0.00364 -3.12992 D61 1.05753 -0.00005 0.00186 -0.00533 -0.00347 1.05405 D62 -1.03448 -0.00010 0.00035 -0.00398 -0.00362 -1.03810 D63 1.79013 -0.00006 0.00100 -0.00388 -0.00288 1.78725 D64 -1.35225 0.00001 0.00536 -0.00666 -0.00130 -1.35356 D65 -2.31602 -0.00015 -0.00161 -0.00290 -0.00451 -2.32053 D66 0.82478 -0.00008 0.00275 -0.00568 -0.00293 0.82185 D67 -0.23736 0.00001 0.00123 -0.00429 -0.00306 -0.24042 D68 2.90344 0.00008 0.00559 -0.00707 -0.00148 2.90196 D69 0.00164 -0.00027 -0.00095 -0.00142 -0.00237 -0.00073 D70 3.12674 0.00005 0.00291 -0.00180 0.00110 3.12784 D71 -3.12431 -0.00049 -0.00714 0.00087 -0.00627 -3.13058 D72 0.00079 -0.00017 -0.00329 0.00048 -0.00280 -0.00201 D73 -3.12994 -0.00003 -0.00290 0.00261 -0.00029 -3.13023 D74 0.01846 -0.00013 -0.00428 0.00318 -0.00111 0.01735 D75 -0.00375 0.00022 0.00321 0.00035 0.00357 -0.00018 D76 -3.13853 0.00011 0.00183 0.00092 0.00275 -3.13578 D77 3.12817 0.00034 0.00492 -0.00116 0.00376 3.13192 D78 -0.01032 0.00027 0.00405 -0.00116 0.00289 -0.00743 D79 0.00279 0.00002 0.00113 -0.00079 0.00034 0.00312 D80 -3.13571 -0.00005 0.00026 -0.00079 -0.00053 -3.13624 D81 0.00298 -0.00011 -0.00105 -0.00083 -0.00189 0.00109 D82 -3.13865 -0.00009 -0.00153 0.00037 -0.00116 -3.13981 D83 3.13763 0.00000 0.00034 -0.00139 -0.00105 3.13658 D84 -0.00400 0.00002 -0.00014 -0.00019 -0.00033 -0.00433 D85 0.00532 -0.00000 -0.00024 0.00070 0.00046 0.00578 D86 3.13984 0.00001 -0.00062 0.00148 0.00087 3.14071 D87 -3.13444 -0.00001 -0.00061 0.00031 -0.00030 -3.13474 D88 0.00009 0.00000 -0.00099 0.00109 0.00011 0.00019 D89 -3.09346 -0.00007 0.00340 -0.00716 -0.00376 -3.09723 D90 0.04703 -0.00006 0.00374 -0.00724 -0.00350 0.04353 D91 0.04622 -0.00006 0.00378 -0.00675 -0.00297 0.04325 D92 -3.09648 -0.00005 0.00412 -0.00683 -0.00271 -3.09918 D93 -3.14133 -0.00003 -0.00030 -0.00043 -0.00073 3.14113 D94 -0.00364 0.00010 0.00128 0.00027 0.00155 -0.00210 D95 -0.00286 0.00004 0.00058 -0.00043 0.00014 -0.00272 D96 3.13482 0.00017 0.00216 0.00027 0.00242 3.13725 D97 3.13855 0.00007 0.00028 0.00121 0.00150 3.14004 D98 0.00090 -0.00006 -0.00131 0.00051 -0.00080 0.00009 D99 -0.00301 0.00005 0.00075 0.00003 0.00078 -0.00223 D100 -3.14066 -0.00007 -0.00084 -0.00068 -0.00152 3.14101 D101 -3.14096 -0.00000 0.00018 -0.00009 0.00009 -3.14086 D102 0.00436 -0.00000 0.00072 -0.00080 -0.00009 0.00427 D103 0.00172 -0.00001 -0.00015 -0.00001 -0.00017 0.00156 D104 -3.13615 -0.00001 0.00038 -0.00073 -0.00035 -3.13649 D105 -3.14144 -0.00000 -0.00024 0.00006 -0.00018 3.14157 D106 0.00020 0.00001 0.00032 -0.00032 -0.00000 0.00020 D107 -0.00092 0.00000 0.00008 -0.00001 0.00007 -0.00084 D108 3.14072 0.00001 0.00065 -0.00039 0.00025 3.14098 D109 -0.00137 0.00001 0.00010 0.00005 0.00016 -0.00122 D110 -3.14069 -0.00000 0.00018 -0.00022 -0.00005 -3.14074 D111 3.13655 0.00001 -0.00043 0.00077 0.00034 3.13688 D112 -0.00277 0.00000 -0.00036 0.00049 0.00013 -0.00264 D113 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 3.14153 0.00000 0.00014 -0.00001 0.00012 -3.14153 D115 3.14132 -0.00001 -0.00054 0.00038 -0.00016 3.14116 D116 -0.00011 -0.00001 -0.00044 0.00037 -0.00006 -0.00017 D117 0.00020 -0.00000 0.00002 -0.00007 -0.00006 0.00014 D118 -3.13999 -0.00001 -0.00011 -0.00014 -0.00025 -3.14024 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00066 -0.00000 -0.00018 0.00013 -0.00004 -0.00070 D121 0.00060 -0.00000 -0.00008 0.00005 -0.00003 0.00056 D122 3.14079 0.00001 0.00004 0.00012 0.00016 3.14095 D123 -3.14116 -0.00001 -0.00019 0.00005 -0.00013 -3.14129 D124 -0.00097 0.00000 -0.00006 0.00013 0.00006 -0.00091 Item Value Threshold Converged? Maximum Force 0.001544 0.000002 NO RMS Force 0.000375 0.000001 NO Maximum Displacement 0.129015 0.000006 NO RMS Displacement 0.023955 0.000004 NO Predicted change in Energy=-8.188185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759507 -1.456012 2.591092 2 9 0 -3.555781 -1.056961 1.724784 3 9 0 -6.961185 -1.002683 -1.495189 4 8 0 -0.816473 0.380029 -1.209870 5 7 0 -2.244723 2.001147 0.843115 6 7 0 1.598444 -1.021634 0.196782 7 7 0 -2.015812 2.782094 -0.247990 8 7 0 -3.908678 3.435039 0.820123 9 7 0 8.790302 0.613830 -1.720690 10 6 0 -1.527656 -0.154365 -0.113065 11 6 0 -0.844059 -1.506795 0.251412 12 6 0 -1.424339 0.829537 1.074776 13 6 0 -2.992546 -0.396177 -0.482699 14 6 0 -0.760124 -2.425007 -0.963411 15 6 0 0.514945 -1.309005 0.858302 16 6 0 -3.940497 -0.833692 0.442907 17 6 0 -3.454744 -0.171675 -1.781817 18 6 0 2.687826 -0.894402 1.031721 19 6 0 -5.274918 -1.044931 0.137830 20 6 0 -4.783546 -0.370598 -2.141889 21 6 0 -3.379422 2.395193 1.449484 22 6 0 2.415134 -1.092401 2.366454 23 6 0 -5.671706 -0.805576 -1.169803 24 6 0 3.996399 -0.573347 0.459538 25 6 0 -3.042681 3.622734 -0.206213 26 6 0 5.146346 -0.485049 1.261684 27 6 0 4.120458 -0.346958 -0.920953 28 6 0 6.377655 -0.180066 0.709851 29 6 0 5.346992 -0.041786 -1.485772 30 6 0 6.488260 0.044666 -0.672823 31 6 0 7.752316 0.357118 -1.246534 32 1 0 -1.481576 -1.971895 1.011047 33 1 0 -0.382377 1.144421 1.181758 34 1 0 -1.753651 0.378548 2.011439 35 1 0 -0.119165 -1.986138 -1.729717 36 1 0 -1.751498 -2.590517 -1.392543 37 1 0 -0.343910 -3.394045 -0.679810 38 1 0 -1.072916 1.316846 -1.282667 39 1 0 -2.738950 0.163777 -2.524528 40 1 0 -5.974040 -1.380718 0.893395 41 1 0 -5.129905 -0.194544 -3.153574 42 1 0 -3.761599 1.909182 2.336454 43 1 0 3.087926 -1.050004 3.211211 44 1 0 -3.158444 4.402405 -0.945912 45 1 0 5.080907 -0.659772 2.330789 46 1 0 3.235303 -0.414753 -1.543618 47 1 0 7.258590 -0.115481 1.339364 48 1 0 5.431211 0.131240 -2.553446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419439 0.000000 3 F 8.747130 4.686998 0.000000 4 O 4.505783 4.263912 6.304823 0.000000 5 N 4.902323 3.442127 6.060996 2.980381 0.000000 6 N 2.573950 5.376065 8.725272 3.126524 4.932026 7 N 5.807265 4.582760 6.351123 2.851937 1.361172 8 N 6.989325 4.595759 5.862750 4.797467 2.196661 9 N 9.347159 12.926276 15.835824 9.623187 11.413568 10 C 3.773310 2.881954 5.670375 1.412211 2.464690 11 C 2.836918 3.118751 6.381534 2.386674 3.823300 12 C 3.506014 2.919663 6.373258 2.406485 1.448919 13 C 4.964811 2.372098 4.140420 2.422100 2.839751 14 C 3.985313 4.112620 6.384274 2.816406 5.005838 15 C 1.756128 4.169548 7.843805 2.983764 4.309653 16 C 5.204999 1.356858 3.592956 3.736886 3.327481 17 C 6.207397 3.618037 3.614949 2.755354 3.616016 18 C 2.542726 6.284058 9.974989 4.350749 5.722745 19 C 6.527003 2.339658 2.347772 4.870784 4.354090 20 C 7.369170 4.114567 2.357937 4.143641 4.580507 21 C 5.767650 3.467601 5.748537 4.207346 1.345547 22 C 1.709905 6.005400 10.140794 5.039983 5.796971 23 C 7.478496 3.594297 1.344427 4.998055 4.865568 24 C 3.974932 7.672689 11.138848 5.182623 6.762156 25 C 6.933629 5.088375 6.197629 4.059367 2.089825 26 C 4.685558 8.733187 12.428218 6.512461 7.809243 27 C 4.986026 8.150378 11.115868 4.998526 7.010068 28 C 6.060585 10.023582 13.544872 7.466895 8.894991 29 C 6.298085 9.518278 12.345632 6.184040 8.199477 30 C 6.761936 10.384838 13.515206 7.332122 9.076942 31 C 8.180109 11.777156 14.778295 8.568898 10.344576 32 H 2.790185 2.376731 6.103008 3.302482 4.049156 33 H 3.170548 3.900186 7.420028 2.548062 2.077738 34 H 3.165055 2.321751 6.428270 3.354868 2.058874 35 H 4.441002 4.960573 6.916316 2.520958 5.199607 36 H 4.843717 3.914711 5.447255 3.119581 5.130772 37 H 3.958825 4.643291 7.083205 3.840302 5.919501 38 H 5.104168 4.565560 6.332226 0.974006 2.521973 39 H 6.405661 4.496005 4.499715 2.339019 3.867972 40 H 6.944674 2.577596 2.612030 5.841614 5.034615 41 H 8.323320 5.198077 2.599407 4.765901 5.396189 42 H 5.641788 3.035540 5.779083 4.856798 2.130594 43 H 2.443548 6.807963 11.096715 6.069208 6.584417 44 H 7.885543 6.090580 6.631555 4.661974 3.130741 45 H 4.401846 8.667028 12.639924 6.956763 7.934641 46 H 4.930478 7.563974 10.213539 4.142457 6.446995 47 H 6.752919 10.862115 14.526659 8.482380 9.748812 48 H 7.128145 10.024026 12.489082 6.395361 8.599601 6 7 8 9 10 6 N 0.000000 7 N 5.265835 0.000000 8 N 7.111883 2.269393 0.000000 9 N 7.620648 11.119456 13.254397 0.000000 10 C 3.258935 2.979814 4.407258 10.470666 0.000000 11 C 2.490820 4.474033 5.842691 10.060177 1.558594 12 C 3.651701 2.431467 3.609076 10.592453 1.545867 13 C 4.682956 3.333243 4.149079 11.890679 1.530035 14 C 2.979655 5.403932 6.887272 10.050802 2.543228 15 C 1.301599 4.936163 6.486590 8.878627 2.539481 16 C 5.547590 4.153994 4.285484 12.994218 2.567565 17 C 5.492904 3.626004 4.470406 12.270367 2.549255 18 C 1.378428 6.105611 7.893205 6.862270 4.430404 19 C 6.873654 5.041503 4.733103 14.284117 3.859797 20 C 6.828105 4.602898 4.901201 13.616014 3.842356 21 C 6.166289 2.211458 1.325702 12.701396 3.517221 22 C 2.319368 6.440521 7.929656 7.762650 4.751160 23 C 7.400629 5.204487 5.005086 14.541935 4.325959 24 C 2.453608 6.921435 8.870593 5.398545 5.569434 25 C 6.578191 1.327735 1.355929 12.303115 4.070682 26 C 3.742933 8.015600 9.877020 4.835339 6.822140 27 C 2.839908 6.920813 9.044438 4.834267 5.708849 28 C 4.879789 8.952214 10.903660 3.515490 7.948069 29 C 4.224063 7.982311 10.152482 3.513034 7.011261 30 C 5.079716 8.943893 11.037202 2.592561 8.037901 31 C 6.469487 10.114046 12.236153 1.169675 9.362919 32 H 3.324537 4.946817 5.929773 10.938914 2.137561 33 H 3.096065 2.719240 4.220487 9.635547 2.162192 34 H 4.060792 3.309197 3.924986 11.187452 2.201951 35 H 2.755331 5.341238 7.088812 9.281084 2.820072 36 H 4.026097 5.499529 6.771753 11.022934 2.760798 37 H 3.188963 6.412988 7.848169 10.028974 3.495423 38 H 3.846222 2.026465 4.117039 9.897938 1.933706 39 H 5.255827 3.544170 4.822458 11.566000 2.717278 40 H 7.612931 5.856564 5.240477 15.126052 4.720936 41 H 7.561722 5.196188 5.518653 14.017089 4.714075 42 H 6.472861 3.238688 2.156185 13.254756 3.904980 43 H 3.362461 7.259421 8.647854 7.720692 5.758175 44 H 7.304377 2.101930 2.148844 12.558905 4.910932 45 H 4.100302 8.298190 9.993109 5.638809 7.064061 46 H 2.465077 6.282729 8.452492 5.652199 4.979966 47 H 5.844986 9.845312 11.729607 3.498853 8.905570 48 H 4.856231 8.234094 10.465638 3.494262 7.379896 11 12 13 14 15 11 C 0.000000 12 C 2.544228 0.000000 13 C 2.527526 2.527326 0.000000 14 C 1.525108 3.897107 3.054659 0.000000 15 C 1.501442 2.895003 3.864458 2.487951 0.000000 16 C 3.174533 3.081662 1.395269 3.824236 4.499937 17 C 3.568227 3.644873 1.397045 3.606699 4.901243 18 C 3.668531 4.459116 5.899858 4.267512 2.218869 19 C 4.456313 4.383886 2.452582 4.847753 5.840491 20 C 4.747461 4.803283 2.441566 4.668761 6.160824 21 C 4.805096 2.532595 3.416833 5.993089 5.407095 22 C 3.907360 4.483730 6.151862 4.790209 2.435602 23 C 5.081116 5.074629 2.796000 5.175790 6.530031 24 C 4.934032 5.633027 7.054399 5.298861 3.580604 25 C 5.599591 3.473026 4.028722 6.508347 6.173487 26 C 6.160322 6.703504 8.324202 6.603095 4.721387 27 C 5.231261 6.009313 7.126662 5.304730 4.134126 28 C 7.356870 7.875505 9.448257 7.667298 5.972262 29 C 6.594935 7.291538 8.407118 6.576432 5.518079 30 C 7.551433 8.141213 9.492954 7.663079 6.313260 31 C 8.922762 9.477482 10.798285 8.960023 7.719186 32 H 1.095350 2.802742 2.645221 2.150416 2.109231 33 H 2.847391 1.093747 3.457867 4.181537 2.632320 34 H 2.734880 1.090493 2.890638 4.206750 3.053537 35 H 2.163358 4.182905 3.512741 1.091173 2.749264 36 H 2.168061 4.229831 2.680139 1.092873 3.441706 37 H 2.163108 4.699419 4.005164 1.092107 2.729617 38 H 3.221602 2.432798 2.694323 3.768452 3.741677 39 H 3.753301 3.889271 2.132352 3.613121 4.919396 40 H 5.171531 5.061413 3.428157 5.632334 6.489476 41 H 5.628890 5.714797 3.426737 5.372780 7.014378 42 H 4.952608 2.867097 3.722062 6.219578 5.552521 43 H 4.942628 5.334563 7.144551 5.841711 3.496211 44 H 6.458219 4.455972 4.823741 7.236421 7.026320 45 H 6.336125 6.790717 8.553703 6.934367 4.841252 46 H 4.588669 5.487851 6.317594 4.510121 3.737546 47 H 8.292907 8.738210 10.415589 8.656584 6.865323 48 H 7.066074 7.787823 8.690561 6.884419 6.154998 16 17 18 19 20 16 C 0.000000 17 C 2.371417 0.000000 18 C 6.654701 6.794814 0.000000 19 C 1.385054 2.785795 8.014174 0.000000 20 C 2.757962 1.391019 8.134345 2.427610 0.000000 21 C 3.428367 4.127443 6.914294 4.140989 4.745431 22 C 6.645375 7.246473 1.376617 8.006617 8.524503 23 C 2.366160 2.385647 8.645020 1.387313 1.386717 24 C 7.941182 7.791312 1.463842 9.288875 9.159473 25 C 4.592076 4.129147 7.401061 5.185397 4.766985 26 C 9.130315 9.129067 2.502953 10.496631 10.497626 27 C 8.189994 7.625975 2.482955 9.480573 8.987353 28 C 10.342280 10.143203 3.772097 11.698618 11.521334 29 C 9.518632 8.807671 3.759773 10.792004 10.157086 30 C 10.524986 10.006998 4.269733 11.841315 11.374717 31 C 11.874094 11.232291 5.692610 13.175395 12.588847 32 H 2.768497 3.864489 4.306429 4.001401 4.838198 33 H 4.137518 4.467027 3.688557 5.460770 5.719458 34 H 2.951629 4.193478 4.723025 4.235095 5.195346 35 H 4.544337 3.797510 4.086151 5.563757 4.953413 36 H 3.353658 2.983854 5.334929 4.140696 3.831824 37 H 4.555363 4.612525 4.285904 5.522835 5.566801 38 H 3.978120 2.852709 4.938541 5.025199 4.165873 39 H 3.353256 1.084670 6.573930 3.870434 2.147636 40 H 2.153480 3.868514 8.676610 1.082775 3.413293 41 H 3.841598 2.165272 8.895134 3.402577 1.083728 42 H 3.337797 4.624314 7.152446 3.981315 5.128092 43 H 7.557051 8.276976 2.221366 8.909706 9.543445 44 H 5.473311 4.659263 8.133023 5.943688 5.181975 45 H 9.218463 9.487313 2.733032 10.592475 10.834939 46 H 7.457472 6.698698 2.676222 8.697600 8.041257 47 H 11.257842 11.158874 4.646853 12.625228 12.537832 48 H 9.886260 8.924538 4.629420 11.101691 10.235354 21 22 23 24 25 21 C 0.000000 22 C 6.825030 0.000000 23 C 4.728652 8.830876 0.000000 24 C 8.012176 2.531036 9.807188 0.000000 25 C 2.088440 7.657601 5.239294 8.221859 0.000000 26 C 9.001099 3.008141 11.092571 1.404854 9.278403 27 C 8.329860 3.777679 9.806056 1.404421 8.220697 28 C 10.118280 4.390702 12.211121 2.426460 10.200157 29 C 9.523912 4.953708 11.049657 2.427116 9.244057 30 C 10.363412 5.207732 12.199782 2.805985 10.191130 31 C 11.633480 6.606080 13.474499 4.228872 11.326009 32 H 4.781789 4.218411 4.865552 5.680520 5.934530 33 H 3.258588 3.772657 6.108137 4.758781 3.891750 34 H 2.650620 4.434918 5.183977 6.031382 4.135737 35 H 6.319229 4.898986 5.704204 4.871005 6.505955 36 H 5.965279 5.808204 4.313196 6.366907 6.455929 37 H 6.874846 4.710585 5.943541 5.300257 7.532784 38 H 3.734628 5.593483 5.066190 5.683842 3.218050 39 H 4.602411 7.215558 3.372830 7.403575 4.175071 40 H 4.615060 8.522398 2.163096 10.012479 5.902248 41 H 5.564087 9.391723 2.145287 9.822804 5.255002 42 H 1.081195 6.867491 4.828277 8.358964 3.149327 43 H 7.536555 1.080768 9.797152 2.936704 8.431940 44 H 3.132994 8.498790 5.787026 8.827523 1.080945 45 H 9.038069 2.700885 11.309027 2.164534 9.527272 46 H 7.785181 4.052227 8.923412 2.148733 7.583075 47 H 10.930824 5.046617 13.189568 3.409637 11.067034 48 H 9.938621 5.899104 11.227950 3.410748 9.460808 26 27 28 29 30 26 C 0.000000 27 C 2.415662 0.000000 28 C 1.383350 2.789681 0.000000 29 C 2.790207 1.384390 2.429434 0.000000 30 C 2.413224 2.412763 1.405178 1.403871 0.000000 31 C 3.713689 3.713775 2.450653 2.449887 1.422888 32 H 6.797270 6.144577 8.066529 7.522551 8.391676 33 H 5.764402 5.188557 6.904708 6.430277 7.201012 34 H 6.994132 6.605334 8.253746 7.926304 8.674436 35 H 6.239180 4.616862 7.170918 5.806797 6.992801 36 H 7.684931 6.303636 8.735758 7.542764 8.680772 37 H 6.509575 5.410496 7.578935 6.653839 7.648747 38 H 6.956994 5.465365 7.856328 6.565238 7.691667 39 H 8.771219 7.062845 9.679459 8.154982 9.411929 40 H 11.162475 10.308220 12.411270 11.645554 12.640952 41 H 11.188397 9.517196 12.138789 10.609913 11.882470 42 H 9.286493 8.822000 10.479278 10.068868 10.843974 43 H 2.890834 4.316848 4.223258 5.308628 5.276958 44 H 9.885859 8.691345 10.708771 9.611697 10.588831 45 H 1.085263 3.405017 2.130520 3.875416 3.390953 46 H 3.395106 1.084346 3.873962 2.145153 3.398688 47 H 2.145737 3.874337 1.084668 3.411896 2.160545 48 H 3.875071 2.147506 3.412005 1.084877 2.159072 31 32 33 34 35 31 C 0.000000 32 H 9.787019 0.000000 33 H 8.525824 3.308899 0.000000 34 H 10.048794 2.568928 1.776324 0.000000 35 H 8.227061 3.060744 4.283266 4.718002 0.000000 36 H 9.951500 2.496557 4.738278 4.516907 1.772984 37 H 8.940988 2.485114 4.905567 4.843826 1.770598 38 H 8.877337 4.030378 2.565144 3.492125 3.466872 39 H 10.570588 4.317682 4.500184 4.646713 3.480967 40 H 14.000436 4.532721 6.142164 4.707093 6.444130 41 H 13.034291 5.814924 6.567111 6.197168 5.508601 42 H 12.157999 4.692331 3.652030 2.545649 6.706310 43 H 6.603636 5.154702 4.580085 5.188553 5.964441 44 H 11.640421 6.875556 4.779957 5.187562 7.117938 45 H 4.579054 6.821259 5.867099 6.920352 6.729614 46 H 4.592108 5.585692 4.790230 6.177169 3.708954 47 H 2.674694 8.941173 7.745745 9.050759 8.206698 48 H 2.673307 8.057010 6.983988 8.515960 5.997374 36 37 38 39 40 36 H 0.000000 37 H 1.770579 0.000000 38 H 3.967371 4.804933 0.000000 39 H 3.137290 4.668758 2.376438 0.000000 40 H 4.951665 6.182784 6.002759 4.953127 0.000000 41 H 4.500616 6.265945 4.716328 2.498150 4.300876 42 H 6.180066 6.993044 4.547297 5.265111 4.219095 43 H 6.854762 5.693160 6.565784 8.265861 9.359534 44 H 7.147022 8.293192 3.739452 4.542463 6.689928 45 H 8.017028 6.780014 7.404973 9.241347 11.171289 46 H 5.442881 4.736360 4.650514 6.081824 9.575182 47 H 9.735030 8.521974 8.851023 10.721868 13.300459 48 H 7.768331 7.020696 6.732326 8.170277 12.010265 41 42 43 44 45 41 H 0.000000 42 H 6.036417 0.000000 43 H 10.429527 7.512521 0.000000 44 H 5.467391 4.165800 9.275105 0.000000 45 H 11.599799 9.208119 2.213458 10.210255 0.000000 46 H 8.521569 8.331402 4.799339 8.027593 4.298525 47 H 13.178298 11.248911 4.666002 11.582244 2.453870 48 H 10.583168 10.563141 6.333845 9.726725 4.960259 46 47 48 46 H 0.000000 47 H 4.958628 0.000000 48 H 2.477877 4.307454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932109 0.0606729 0.0593492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2081629332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000267 -0.004118 0.000198 Rot= 1.000000 0.000001 -0.000010 -0.000151 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2634 187. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1469 486. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29001140 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000254294 -0.000029488 -0.000108132 2 9 0.000194272 -0.000011462 0.000032899 3 9 0.000130317 0.000014932 0.000058202 4 8 0.000030442 -0.000159787 0.000037397 5 7 -0.000099039 -0.000182573 -0.000013975 6 7 0.000069696 -0.000021024 0.000233711 7 7 -0.000015416 0.000123330 0.000221243 8 7 0.000176844 -0.000198240 -0.000136932 9 7 -0.000287381 -0.000083921 0.000211380 10 6 0.000103011 -0.000188399 -0.000054910 11 6 0.000043247 0.000219579 -0.000324803 12 6 -0.000086432 0.000135837 -0.000195494 13 6 0.000070374 0.000038374 -0.000213961 14 6 0.000035830 0.000145147 -0.000030119 15 6 0.000294576 -0.000175190 0.000116264 16 6 0.000069720 0.000059582 0.000078886 17 6 0.000173077 -0.000056422 0.000254862 18 6 -0.000138991 0.000107704 -0.000210784 19 6 -0.000017036 0.000031012 -0.000152076 20 6 -0.000092002 -0.000071840 0.000095081 21 6 0.000220035 0.000450857 -0.000143081 22 6 0.000083675 -0.000044364 0.000033842 23 6 -0.000171647 0.000014117 -0.000126810 24 6 0.000102846 0.000009102 -0.000133335 25 6 -0.000317105 -0.000021319 0.000137229 26 6 -0.000129116 0.000073034 -0.000319777 27 6 -0.000146477 -0.000122569 0.000264188 28 6 -0.000291604 -0.000018707 -0.000296198 29 6 0.000146854 -0.000031055 0.000423846 30 6 0.000036229 -0.000019590 0.000138196 31 6 0.000569923 0.000175006 -0.000410086 32 1 -0.000135788 -0.000135563 0.000169700 33 1 0.000015030 -0.000056405 -0.000023738 34 1 -0.000134541 -0.000081510 0.000118417 35 1 -0.000067430 0.000033362 0.000156302 36 1 -0.000140935 0.000029525 -0.000028550 37 1 0.000018938 -0.000042138 0.000009482 38 1 0.000014284 0.000095748 -0.000033880 39 1 0.000100754 -0.000011943 0.000008978 40 1 0.000004789 0.000004318 -0.000030780 41 1 -0.000009751 0.000008393 0.000052438 42 1 -0.000102017 -0.000048971 0.000051616 43 1 0.000007983 -0.000013502 -0.000033926 44 1 -0.000031035 0.000050639 -0.000000419 45 1 -0.000054670 -0.000016419 0.000129285 46 1 -0.000159563 -0.000018234 0.000052370 47 1 0.000090768 0.000026123 -0.000070738 48 1 0.000078758 0.000014912 0.000006688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569923 RMS 0.000148351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450764 RMS 0.000121095 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= -6.29D-05 DEPred=-8.19D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 5.0454D-01 2.5491D-01 Trust test= 7.68D-01 RLast= 8.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00284 0.00441 0.00727 0.00755 Eigenvalues --- 0.01032 0.01178 0.01264 0.01448 0.01606 Eigenvalues --- 0.01674 0.01710 0.01758 0.01801 0.01809 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02251 Eigenvalues --- 0.02258 0.02267 0.02274 0.02346 0.02429 Eigenvalues --- 0.02466 0.02522 0.02547 0.03851 0.04588 Eigenvalues --- 0.04887 0.05368 0.05531 0.05637 0.05678 Eigenvalues --- 0.05921 0.06585 0.07131 0.09253 0.12644 Eigenvalues --- 0.14873 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16088 0.16915 Eigenvalues --- 0.17045 0.18451 0.19604 0.21932 0.22148 Eigenvalues --- 0.22343 0.22690 0.23284 0.23633 0.23888 Eigenvalues --- 0.24071 0.24217 0.24742 0.24806 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25172 Eigenvalues --- 0.25879 0.26444 0.28190 0.28744 0.29316 Eigenvalues --- 0.29945 0.31822 0.32611 0.33395 0.34162 Eigenvalues --- 0.34325 0.34486 0.34548 0.34802 0.35037 Eigenvalues --- 0.35244 0.35355 0.35379 0.35418 0.35430 Eigenvalues --- 0.35542 0.35661 0.35789 0.35896 0.35961 Eigenvalues --- 0.36464 0.38655 0.41396 0.41765 0.42228 Eigenvalues --- 0.42869 0.42967 0.43997 0.45131 0.45273 Eigenvalues --- 0.46504 0.46678 0.46928 0.47057 0.47240 Eigenvalues --- 0.47596 0.47979 0.48343 0.48805 0.50916 Eigenvalues --- 0.52135 0.52696 0.54329 0.55652 0.58266 Eigenvalues --- 0.60738 0.64052 1.22203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.28886695D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57264 0.30926 0.16854 -0.05044 Iteration 1 RMS(Cart)= 0.01672117 RMS(Int)= 0.00002723 Iteration 2 RMS(Cart)= 0.00008395 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31860 -0.00015 0.00048 -0.00109 -0.00061 3.31799 R2 3.23125 0.00021 0.00008 0.00037 0.00045 3.23171 R3 2.56409 0.00009 0.00016 -0.00012 0.00005 2.56414 R4 2.54060 -0.00014 -0.00026 0.00021 -0.00005 2.54055 R5 2.66869 -0.00000 0.00023 -0.00032 -0.00008 2.66861 R6 1.84061 0.00009 0.00002 0.00007 0.00009 1.84069 R7 2.57224 -0.00001 0.00063 -0.00090 -0.00027 2.57197 R8 2.73806 0.00023 -0.00016 0.00062 0.00046 2.73852 R9 2.54272 -0.00000 -0.00022 0.00029 0.00007 2.54278 R10 2.45966 -0.00022 -0.00011 -0.00009 -0.00020 2.45947 R11 2.60485 -0.00034 0.00033 -0.00100 -0.00066 2.60419 R12 2.50906 0.00012 -0.00018 0.00041 0.00023 2.50929 R13 2.50521 -0.00020 0.00040 -0.00081 -0.00041 2.50480 R14 2.56234 -0.00033 0.00023 -0.00075 -0.00052 2.56181 R15 2.21037 -0.00036 0.00003 -0.00026 -0.00023 2.21014 R16 2.94532 -0.00016 0.00118 -0.00217 -0.00098 2.94433 R17 2.92126 0.00008 0.00033 -0.00020 0.00013 2.92139 R18 2.89135 -0.00045 -0.00008 -0.00100 -0.00109 2.89026 R19 2.88204 -0.00020 0.00013 -0.00069 -0.00056 2.88147 R20 2.83731 0.00001 0.00023 -0.00030 -0.00007 2.83724 R21 2.06991 0.00026 -0.00010 0.00074 0.00064 2.07055 R22 2.06688 -0.00000 -0.00003 0.00003 0.00000 2.06688 R23 2.06073 0.00017 -0.00007 0.00041 0.00034 2.06107 R24 2.63668 -0.00019 -0.00028 0.00011 -0.00018 2.63650 R25 2.64003 -0.00036 0.00025 -0.00096 -0.00071 2.63932 R26 2.06202 -0.00014 -0.00009 -0.00017 -0.00026 2.06176 R27 2.06523 0.00013 0.00001 0.00027 0.00028 2.06551 R28 2.06378 0.00005 -0.00005 0.00018 0.00013 2.06391 R29 2.61737 0.00007 -0.00013 0.00029 0.00016 2.61754 R30 2.62865 0.00010 -0.00011 0.00031 0.00020 2.62885 R31 2.04973 0.00006 -0.00002 0.00016 0.00014 2.04986 R32 2.60143 0.00007 -0.00017 0.00038 0.00020 2.60163 R33 2.76626 -0.00004 0.00017 -0.00032 -0.00015 2.76611 R34 2.62164 -0.00003 0.00022 -0.00035 -0.00013 2.62151 R35 2.04615 -0.00002 0.00005 -0.00012 -0.00007 2.04608 R36 2.62052 -0.00007 0.00021 -0.00040 -0.00020 2.62032 R37 2.04795 -0.00005 0.00009 -0.00023 -0.00014 2.04781 R38 2.04316 0.00010 0.00005 0.00012 0.00017 2.04334 R39 2.04236 -0.00002 0.00008 -0.00016 -0.00008 2.04228 R40 2.65479 -0.00023 0.00007 -0.00047 -0.00039 2.65439 R41 2.65397 -0.00040 0.00055 -0.00142 -0.00088 2.65310 R42 2.04269 0.00004 0.00016 -0.00014 0.00002 2.04271 R43 2.61415 0.00011 -0.00020 0.00044 0.00024 2.61439 R44 2.05085 0.00013 -0.00003 0.00031 0.00028 2.05113 R45 2.61612 0.00021 -0.00028 0.00073 0.00045 2.61657 R46 2.04912 0.00010 -0.00016 0.00044 0.00028 2.04940 R47 2.65540 -0.00027 0.00029 -0.00085 -0.00056 2.65484 R48 2.04972 0.00003 0.00003 0.00002 0.00005 2.04978 R49 2.65293 -0.00018 0.00011 -0.00043 -0.00033 2.65261 R50 2.05012 0.00000 0.00010 -0.00014 -0.00004 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Maximum Force 0.000451 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.063769 0.000006 NO RMS Displacement 0.016722 0.000004 NO Predicted change in Energy=-1.141126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765248 -1.446870 2.601021 2 9 0 -3.561863 -1.060251 1.716180 3 9 0 -6.943768 -0.999184 -1.528934 4 8 0 -0.802636 0.386436 -1.193501 5 7 0 -2.258860 2.000944 0.854551 6 7 0 1.600159 -1.023140 0.203480 7 7 0 -2.034203 2.785152 -0.234921 8 7 0 -3.935323 3.420924 0.829724 9 7 0 8.788096 0.597792 -1.740943 10 6 0 -1.522817 -0.148547 -0.102927 11 6 0 -0.842952 -1.501417 0.264663 12 6 0 -1.430334 0.834805 1.086349 13 6 0 -2.983935 -0.390833 -0.484607 14 6 0 -0.764120 -2.421768 -0.948509 15 6 0 0.517817 -1.306478 0.868417 16 6 0 -3.938096 -0.832226 0.432598 17 6 0 -3.435849 -0.164332 -1.786589 18 6 0 2.691161 -0.893368 1.035327 19 6 0 -5.269969 -1.044086 0.116617 20 6 0 -4.761802 -0.363475 -2.157300 21 6 0 -3.397214 2.386303 1.459733 22 6 0 2.421034 -1.085922 2.371487 23 6 0 -5.657066 -0.801401 -1.193234 24 6 0 3.998150 -0.575823 0.457791 25 6 0 -3.069104 3.616152 -0.194654 26 6 0 5.150367 -0.479708 1.255402 27 6 0 4.117983 -0.360551 -0.924379 28 6 0 6.379848 -0.178152 0.697323 29 6 0 5.342890 -0.058837 -1.495136 30 6 0 6.486821 0.035399 -0.687107 31 6 0 7.749138 0.344552 -1.267341 32 1 0 -1.481072 -1.963187 1.026308 33 1 0 -0.390821 1.156393 1.197149 34 1 0 -1.759930 0.380075 2.021312 35 1 0 -0.123522 -1.985472 -1.716389 36 1 0 -1.757057 -2.584728 -1.375379 37 1 0 -0.350036 -3.391648 -0.664407 38 1 0 -1.058648 1.323294 -1.267902 39 1 0 -2.714234 0.172954 -2.522915 40 1 0 -5.974436 -1.383098 0.865696 41 1 0 -5.100549 -0.185295 -3.171111 42 1 0 -3.777609 1.896239 2.345350 43 1 0 3.095625 -1.040881 3.214618 44 1 0 -3.190432 4.395344 -0.933984 45 1 0 5.088136 -0.645435 2.326282 46 1 0 3.230576 -0.434121 -1.543430 47 1 0 7.262809 -0.107376 1.323371 48 1 0 5.423996 0.105674 -2.564374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433544 0.000000 3 F 8.757048 4.687406 0.000000 4 O 4.496406 4.262919 6.304439 0.000000 5 N 4.907425 3.436733 6.052283 2.986929 0.000000 6 N 2.573873 5.379229 8.717828 3.116390 4.945807 7 N 5.812874 4.574676 6.332417 2.861726 1.361030 8 N 6.994875 4.583253 5.843918 4.807836 2.197154 9 N 9.348763 12.931446 15.814134 9.608668 11.434188 10 C 3.772562 2.880636 5.669549 1.412168 2.465530 11 C 2.836874 3.113520 6.378807 2.385761 3.823519 12 C 3.510108 2.920845 6.371905 2.406815 1.449161 13 C 4.969174 2.371832 4.140167 2.421723 2.835433 14 C 3.986045 4.096543 6.367786 2.819134 5.004564 15 C 1.755804 4.174101 7.843276 2.976753 4.318469 16 C 5.215486 1.356882 3.592986 3.736367 3.320351 17 C 6.208482 3.617727 3.615088 2.754797 3.612388 18 C 2.543011 6.292195 9.970882 4.337303 5.736936 19 C 6.538987 2.340190 2.347649 4.870304 4.345519 20 C 7.373171 4.114511 2.357954 4.143219 4.574543 21 C 5.772508 3.460001 5.742099 4.215561 1.345584 22 C 1.710146 6.018733 10.144966 5.026831 5.807861 23 C 7.487264 3.594659 1.344402 4.997643 4.857403 24 C 3.975401 7.679323 11.128876 5.167229 6.778446 25 C 6.939183 5.075711 6.172087 4.070091 2.089551 26 C 4.687789 8.743701 12.421373 6.495043 7.823744 27 C 4.984913 8.151206 11.096651 4.984266 7.028896 28 C 6.062791 10.032636 13.533257 7.448627 8.910693 29 C 6.297614 9.518929 12.322636 6.169015 8.218901 30 C 6.763527 10.390009 13.496657 7.315453 9.095439 31 C 8.182184 11.781919 14.756543 8.552196 10.363691 32 H 2.791461 2.370845 6.107341 3.302810 4.043364 33 H 3.175584 3.903641 7.417490 2.545120 2.078512 34 H 3.170223 2.326931 6.432634 3.354322 2.058514 35 H 4.440724 4.945781 6.893740 2.522014 5.202011 36 H 4.844430 3.890899 5.425818 3.125990 5.123747 37 H 3.960939 4.628006 7.067431 3.841706 5.918690 38 H 5.095976 4.566411 6.332194 0.974053 2.530717 39 H 6.401979 4.495464 4.500096 2.338187 3.867323 40 H 6.959796 2.578383 2.611752 5.841151 5.025671 41 H 8.325662 5.197953 2.599350 4.765487 5.390806 42 H 5.646176 3.030385 5.780840 4.863480 2.130738 43 H 2.443765 6.824063 11.103713 6.055179 6.594932 44 H 7.891459 6.076581 6.598669 4.673356 3.130468 45 H 4.405126 8.681404 12.639404 6.939368 7.946551 46 H 4.927472 7.560048 10.190034 4.130686 6.466357 47 H 6.756103 10.873628 14.517500 8.463445 9.763554 48 H 7.127105 10.021387 12.460114 6.381934 8.620173 6 7 8 9 10 6 N 0.000000 7 N 5.282412 0.000000 8 N 7.126250 2.269786 0.000000 9 N 7.620672 11.143375 13.283967 0.000000 10 C 3.257573 2.980860 4.408077 10.466855 0.000000 11 C 2.490238 4.476979 5.840505 10.059136 1.558075 12 C 3.662691 2.431927 3.609548 10.605002 1.545934 13 C 4.678375 3.324337 4.142717 11.880087 1.529460 14 C 2.978767 5.406879 6.881548 10.049404 2.541292 15 C 1.301493 4.946878 6.494635 8.878767 2.539390 16 C 5.546279 4.141958 4.271651 12.989426 2.566666 17 C 5.482637 3.615486 4.466389 12.247765 2.548462 18 C 1.378077 6.121610 7.909847 6.863224 4.428092 19 C 6.870709 5.025617 4.714459 14.274995 3.858929 20 C 6.817843 4.587940 4.891529 13.590332 3.841571 21 C 6.178690 2.211047 1.325486 12.724971 3.518626 22 C 2.319058 6.451954 7.943045 7.764434 4.749249 23 C 7.393733 5.187182 4.988466 14.523099 4.325159 24 C 2.452576 6.940122 8.891137 5.399573 5.565793 25 C 6.594207 1.327857 1.355654 12.332668 4.070919 26 C 3.742438 8.031092 9.896762 4.834476 6.818073 27 C 2.837345 6.944076 9.068195 4.836854 5.704240 28 C 4.878864 8.969197 10.925823 3.513814 7.943135 29 C 4.221755 8.006118 10.178356 3.515825 7.006014 30 C 5.078692 8.965125 11.062713 2.592822 8.033020 31 C 6.468682 10.135887 12.263294 1.169556 9.357787 32 H 3.324863 4.944024 5.920358 10.939474 2.137717 33 H 3.114762 2.721100 4.222155 9.653856 2.162055 34 H 4.069855 3.309110 3.924154 11.201018 2.201830 35 H 2.753735 5.348299 7.088133 9.278512 2.817016 36 H 4.025202 5.496642 6.758342 11.020994 2.758438 37 H 3.188466 6.416677 7.842056 10.028959 3.494049 38 H 3.839267 2.038575 4.132233 9.884760 1.933632 39 H 5.241932 3.538494 4.824993 11.536704 2.716464 40 H 7.612002 5.840471 5.218995 15.121205 4.720090 41 H 7.549128 5.181433 5.510831 13.984029 4.713307 42 H 6.483114 3.238430 2.155611 13.277074 3.906315 43 H 3.362095 7.270006 8.661966 7.723150 5.756073 44 H 7.321445 2.101968 2.148261 12.591970 4.911063 45 H 4.100602 8.310018 10.009883 5.637165 7.060641 46 H 2.461077 6.308234 8.476045 5.655960 4.975073 47 H 5.844518 9.860498 11.751202 3.494822 8.900744 48 H 4.853553 8.260188 10.493219 3.498197 7.374386 11 12 13 14 15 11 C 0.000000 12 C 2.545215 0.000000 13 C 2.525591 2.526612 0.000000 14 C 1.524810 3.897404 3.044254 0.000000 15 C 1.501404 2.903081 3.864111 2.487661 0.000000 16 C 3.171109 3.081436 1.395176 3.808967 4.502223 17 C 3.566307 3.643369 1.396670 3.596740 4.897452 18 C 3.667916 4.469442 5.896563 4.267385 2.218545 19 C 4.453038 4.383310 2.452378 4.830650 5.842305 20 C 4.745335 4.801647 2.441201 4.656095 6.157808 21 C 4.802792 2.532820 3.415222 5.987517 5.414218 22 C 3.907039 4.491527 6.152570 4.790831 2.435179 23 C 5.078501 5.073355 2.795773 5.160078 6.529524 24 C 4.932575 5.643881 7.047826 5.297585 3.579830 25 C 5.599665 3.473101 4.018366 6.506746 6.182913 26 C 6.159979 6.712835 8.318799 6.603785 4.721634 27 C 5.227454 6.021273 7.115585 5.299445 4.131596 28 C 7.355750 7.885199 9.440478 7.666736 5.972084 29 C 6.591098 7.303371 8.394487 6.570982 5.515824 30 C 7.549387 8.152640 9.482505 7.660427 6.312629 31 C 8.920687 9.489095 10.786674 8.957106 7.718767 32 H 1.095688 2.799095 2.648350 2.150400 2.109918 33 H 2.852702 1.093748 3.456365 4.188847 2.645642 34 H 2.732522 1.090673 2.893462 4.202595 3.059699 35 H 2.162511 4.185338 3.498874 1.091036 2.748376 36 H 2.167691 4.226116 2.666811 1.093023 3.441453 37 H 2.163125 4.700542 3.996829 1.092175 2.729589 38 H 3.220911 2.432955 2.694163 3.770179 3.736950 39 H 3.751773 3.887573 2.131969 3.607531 4.912840 40 H 5.167917 5.061288 3.427973 5.614051 6.492706 41 H 5.627064 5.712884 3.426310 5.361566 7.010055 42 H 4.948286 2.867303 3.724148 6.210943 5.557825 43 H 4.942340 5.341539 7.146180 5.842611 3.495754 44 H 6.459040 4.456134 4.811660 7.236036 7.036372 45 H 6.337254 6.798456 8.551272 6.937471 4.842536 46 H 4.582789 5.500000 6.304215 4.501363 3.733239 47 H 8.292622 8.747264 10.408886 8.657334 6.865839 48 H 7.061221 7.800081 8.675556 6.876901 6.152140 16 17 18 19 20 16 C 0.000000 17 C 2.371314 0.000000 18 C 6.656881 6.784907 0.000000 19 C 1.385141 2.785706 8.015381 0.000000 20 C 2.757860 1.391128 8.125289 2.427378 0.000000 21 C 3.421474 4.128660 6.928541 4.132643 4.744081 22 C 6.652983 7.241686 1.376724 8.014844 8.522029 23 C 2.366250 2.385735 8.641055 1.387246 1.386614 24 C 7.940427 7.776305 1.463763 9.286210 9.144428 25 C 4.575660 4.118352 7.418172 5.163189 4.749172 26 C 9.132439 9.114620 2.503446 10.497560 10.483852 27 C 8.183170 7.605411 2.481967 9.470192 8.964970 28 C 10.342043 10.125113 3.772557 11.696379 11.503025 29 C 9.510572 8.784209 3.759169 10.779668 10.130946 30 C 10.520713 9.985396 4.270412 11.833569 11.351303 31 C 11.868700 11.208592 5.693668 13.165896 12.562522 32 H 2.769211 3.869034 4.307218 4.003502 4.843308 33 H 4.137911 4.463094 3.704905 5.460380 5.715576 34 H 2.956027 4.195855 4.733501 4.239867 5.198548 35 H 4.527592 3.780607 4.084981 5.543648 4.933449 36 H 3.331212 2.974182 5.334683 4.115845 3.817573 37 H 4.541831 4.604031 4.287118 5.506976 5.555380 38 H 3.978591 2.851868 4.927425 5.025595 4.165281 39 H 3.353100 1.084742 6.558690 3.870413 2.148015 40 H 2.153535 3.868389 8.681082 1.082738 3.413007 41 H 3.841424 2.165309 8.882918 3.402261 1.083656 42 H 3.336000 4.629868 7.165407 3.979937 5.133108 43 H 7.566796 8.272882 2.221409 8.920806 9.542303 44 H 5.454726 4.645191 8.151183 5.917401 5.158688 45 H 9.224629 9.476576 2.733774 10.598673 10.826047 46 H 7.446680 6.676312 2.674297 8.682574 8.016230 47 H 11.259625 11.141651 4.647657 12.625538 12.520860 48 H 9.874729 8.898017 4.628641 11.084699 10.204720 21 22 23 24 25 21 C 0.000000 22 C 6.836641 0.000000 23 C 4.722988 8.834245 0.000000 24 C 8.029289 2.531743 9.797957 0.000000 25 C 2.087386 7.670476 5.216271 8.242841 0.000000 26 C 9.017590 3.010382 11.086024 1.404645 9.297228 27 C 8.349095 3.777370 9.788677 1.403958 8.246265 28 C 10.136500 4.393071 12.200407 2.426520 10.221304 29 C 9.544599 4.954080 11.029124 2.426834 9.271378 30 C 10.384114 5.209892 12.183201 2.806754 10.216654 31 C 11.655336 6.608783 13.455297 4.230022 11.352903 32 H 4.772580 4.219660 4.869809 5.680657 5.928037 33 H 3.258839 3.783329 6.105754 4.776012 3.893679 34 H 2.649721 4.444348 5.188147 6.042667 4.134808 35 H 6.318008 4.898437 5.682941 4.868506 6.509249 36 H 5.953077 5.808775 4.292261 6.365424 6.447209 37 H 6.868914 4.712946 5.929047 5.300465 7.531485 38 H 3.746848 5.581904 5.066098 5.670614 3.232800 39 H 4.607261 7.204923 3.373081 7.382504 4.171612 40 H 4.604708 8.534614 2.162936 10.013518 5.878588 41 H 5.564097 9.386465 2.145063 9.803457 5.238041 42 H 1.081287 6.878746 4.830238 8.374748 3.148285 43 H 7.548654 1.080727 9.802862 2.937843 8.444820 44 H 3.131914 8.512283 5.758268 8.850155 1.080958 45 H 9.052266 2.703609 11.307992 2.164295 9.542369 46 H 7.803934 4.050528 8.902118 2.148054 7.609855 47 H 10.948659 5.049641 13.180976 3.409790 11.086816 48 H 9.960344 5.899187 11.202354 3.410419 9.490616 26 27 28 29 30 26 C 0.000000 27 C 2.414842 0.000000 28 C 1.383478 2.789125 0.000000 29 C 2.789204 1.384627 2.428249 0.000000 30 C 2.413459 2.413393 1.404881 1.403699 0.000000 31 C 3.714465 3.714847 2.451139 2.450438 1.423269 32 H 6.799204 6.141908 8.067753 7.520019 8.391510 33 H 5.777974 5.208773 6.919016 6.449854 7.218656 34 H 7.005573 6.616304 8.265624 7.937764 8.686957 35 H 6.238011 4.610641 7.168419 5.800219 6.988560 36 H 7.685352 6.298131 8.734810 7.536824 8.677575 37 H 6.513026 5.405398 7.581042 6.648846 7.647731 38 H 6.940443 5.454434 7.838856 6.552984 7.676594 39 H 8.749491 7.036983 9.653782 8.125718 9.383417 40 H 11.168224 10.300819 12.414047 11.636540 12.637493 41 H 11.169690 9.489986 12.114633 10.577821 11.852684 42 H 9.302789 8.838812 10.497286 10.087376 10.863565 43 H 2.894029 4.317332 4.226960 5.310027 5.280345 44 H 9.905982 8.719607 10.731648 9.642209 10.616934 45 H 1.085413 3.404285 2.130817 3.874562 3.391219 46 H 3.394281 1.084494 3.873552 2.145935 3.399539 47 H 2.146080 3.873811 1.084696 3.410634 2.159760 48 H 3.874047 2.147701 3.410700 1.084856 2.158394 31 32 33 34 35 31 C 0.000000 32 H 9.786893 0.000000 33 H 8.543520 3.309020 0.000000 34 H 10.061753 2.560990 1.776619 0.000000 35 H 8.222496 3.060363 4.293189 4.716360 0.000000 36 H 9.947869 2.496113 4.741360 4.508611 1.773085 37 H 8.939763 2.485611 4.914442 4.840122 1.770680 38 H 8.862000 4.030235 2.559360 3.492905 3.467496 39 H 10.539832 4.322125 4.494917 4.647966 3.467142 40 H 13.995396 4.533499 6.142934 4.712355 6.423644 41 H 13.000752 5.820639 6.562268 6.200052 5.488866 42 H 12.178883 4.680718 3.651859 2.544560 6.702071 43 H 6.607766 5.156113 4.588409 5.198029 5.964058 44 H 11.670229 6.869903 4.782296 5.186762 7.122703 45 H 4.579862 6.825020 5.877116 6.931138 6.730547 46 H 4.593469 5.580433 4.811967 6.186716 3.699538 47 H 2.674424 8.943586 7.758292 9.062811 8.205198 48 H 2.673134 8.053146 7.004653 8.527169 5.988901 36 37 38 39 40 36 H 0.000000 37 H 1.770962 0.000000 38 H 3.971393 4.805935 0.000000 39 H 3.136532 4.663675 2.374722 0.000000 40 H 4.924694 6.165173 6.003480 4.953070 0.000000 41 H 4.490086 6.255528 4.715401 2.498600 4.300491 42 H 6.164862 6.983455 4.558136 5.272616 4.215385 43 H 6.855659 5.696097 6.552884 8.255128 9.375529 44 H 7.139383 8.293236 3.754130 4.536523 6.661825 45 H 8.019963 6.786724 7.387625 9.222876 11.182931 46 H 5.434136 4.726567 4.643475 6.055468 9.562254 47 H 9.735425 8.526026 8.832222 10.696442 13.306449 48 H 7.760122 7.012888 6.722211 8.138614 11.996086 41 42 43 44 45 41 H 0.000000 42 H 6.042706 0.000000 43 H 10.425298 7.524869 0.000000 44 H 5.443853 4.164653 9.288593 0.000000 45 H 11.586300 9.222901 2.217119 10.226117 0.000000 46 H 8.492285 8.346727 4.798478 8.057574 4.297657 47 H 13.155191 11.267198 4.670510 11.603464 2.454494 48 H 10.546035 10.582110 6.335033 9.760523 4.959383 46 47 48 46 H 0.000000 47 H 4.958247 0.000000 48 H 2.478870 4.305947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928347 0.0606364 0.0594061 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5942549876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000661 -0.000135 -0.001796 Rot= 1.000000 -0.000193 0.000072 0.000014 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1466 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1466 488. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29001470 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072489 0.000036919 -0.000076690 2 9 0.000086906 0.000155765 0.000056759 3 9 0.000101527 0.000032990 0.000044280 4 8 -0.000048289 0.000374598 -0.000035455 5 7 0.000103934 0.000053822 0.000142752 6 7 -0.000064036 -0.000030895 0.000160163 7 7 -0.000115025 -0.000111868 -0.000031232 8 7 0.000358554 -0.000200025 -0.000045320 9 7 -0.000175368 -0.000006802 -0.000083240 10 6 0.000066887 -0.000071112 0.000031324 11 6 0.000028845 -0.000054413 -0.000054444 12 6 -0.000152297 0.000034741 0.000024406 13 6 -0.000074698 -0.000035010 -0.000070407 14 6 0.000004301 -0.000085917 -0.000088060 15 6 -0.000028015 0.000085040 0.000046613 16 6 -0.000023285 -0.000031624 0.000008630 17 6 -0.000027818 0.000052459 0.000004301 18 6 -0.000082088 0.000006133 0.000012537 19 6 0.000089019 0.000025476 0.000034202 20 6 0.000004769 -0.000028177 0.000045174 21 6 -0.000130015 -0.000154931 0.000159119 22 6 0.000121756 -0.000008649 -0.000001934 23 6 -0.000138603 -0.000022517 -0.000122246 24 6 0.000096214 -0.000014089 0.000046644 25 6 -0.000006185 0.000295068 -0.000246268 26 6 0.000029926 0.000045923 -0.000079170 27 6 0.000019856 -0.000014156 -0.000171817 28 6 -0.000097769 -0.000027747 0.000024843 29 6 -0.000053684 -0.000025244 0.000166554 30 6 -0.000094600 0.000027294 -0.000224966 31 6 0.000291829 0.000002204 0.000233474 32 1 0.000003567 -0.000020472 -0.000000160 33 1 0.000042384 -0.000051682 0.000030210 34 1 -0.000091668 -0.000092655 0.000066616 35 1 -0.000005247 0.000019558 0.000023172 36 1 0.000023627 -0.000017369 0.000004285 37 1 0.000015230 0.000000966 -0.000024796 38 1 -0.000054203 -0.000111085 -0.000057556 39 1 0.000018219 -0.000007595 0.000021214 40 1 -0.000013378 -0.000006860 -0.000008299 41 1 -0.000012790 0.000003807 -0.000005518 42 1 -0.000026922 -0.000062402 0.000023082 43 1 0.000041519 -0.000029092 -0.000000465 44 1 0.000005075 0.000045999 -0.000033756 45 1 -0.000015593 0.000006239 0.000049998 46 1 0.000009121 0.000008616 0.000023788 47 1 0.000031714 0.000000986 0.000015109 48 1 0.000009286 0.000007785 -0.000037448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374598 RMS 0.000092520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340024 RMS 0.000076579 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= -3.31D-06 DEPred=-1.14D-05 R= 2.90D-01 Trust test= 2.90D-01 RLast= 4.45D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00251 0.00432 0.00447 0.00683 0.00785 Eigenvalues --- 0.00914 0.01132 0.01257 0.01464 0.01603 Eigenvalues --- 0.01674 0.01708 0.01759 0.01801 0.01945 Eigenvalues --- 0.01993 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02175 0.02191 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02370 0.02444 Eigenvalues --- 0.02480 0.02521 0.02893 0.03840 0.04752 Eigenvalues --- 0.04941 0.05383 0.05527 0.05634 0.05678 Eigenvalues --- 0.05919 0.06608 0.07442 0.09277 0.12683 Eigenvalues --- 0.14922 0.15746 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.16041 0.16781 Eigenvalues --- 0.17283 0.18682 0.19579 0.21787 0.21948 Eigenvalues --- 0.22348 0.22576 0.22761 0.23420 0.23658 Eigenvalues --- 0.24060 0.24159 0.24616 0.24803 0.24865 Eigenvalues --- 0.24981 0.24999 0.25000 0.25000 0.25390 Eigenvalues --- 0.26241 0.27703 0.28088 0.28774 0.29382 Eigenvalues --- 0.30205 0.32067 0.32734 0.33595 0.34051 Eigenvalues --- 0.34327 0.34488 0.34543 0.34813 0.35084 Eigenvalues --- 0.35220 0.35372 0.35378 0.35414 0.35496 Eigenvalues --- 0.35547 0.35660 0.35794 0.35896 0.36129 Eigenvalues --- 0.36609 0.38866 0.41360 0.41496 0.42235 Eigenvalues --- 0.42823 0.42927 0.43728 0.44924 0.45368 Eigenvalues --- 0.46394 0.46678 0.46919 0.47033 0.47158 Eigenvalues --- 0.47559 0.48009 0.48426 0.48537 0.51177 Eigenvalues --- 0.52099 0.52736 0.54229 0.55589 0.58680 Eigenvalues --- 0.60739 0.64155 1.22011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.89885429D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92895 0.12730 -0.25403 0.05087 0.14691 Iteration 1 RMS(Cart)= 0.00673223 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31799 -0.00004 0.00091 -0.00124 -0.00033 3.31766 R2 3.23171 0.00011 0.00090 -0.00081 0.00009 3.23180 R3 2.56414 0.00005 0.00082 -0.00089 -0.00007 2.56407 R4 2.54055 -0.00011 -0.00113 0.00121 0.00008 2.54063 R5 2.66861 0.00012 -0.00124 0.00140 0.00016 2.66877 R6 1.84069 -0.00009 -0.00005 0.00002 -0.00003 1.84067 R7 2.57197 0.00015 -0.00051 0.00051 0.00000 2.57197 R8 2.73852 -0.00020 -0.00059 0.00063 0.00004 2.73856 R9 2.54278 -0.00010 0.00085 -0.00096 -0.00010 2.54268 R10 2.45947 -0.00010 -0.00095 0.00097 0.00002 2.45949 R11 2.60419 -0.00002 -0.00069 0.00057 -0.00013 2.60406 R12 2.50929 -0.00005 0.00029 -0.00028 0.00002 2.50930 R13 2.50480 0.00003 -0.00128 0.00129 0.00002 2.50482 R14 2.56181 0.00005 -0.00055 0.00049 -0.00006 2.56176 R15 2.21014 -0.00012 -0.00029 0.00024 -0.00005 2.21009 R16 2.94433 0.00008 -0.00020 -0.00005 -0.00025 2.94409 R17 2.92139 -0.00011 -0.00005 -0.00004 -0.00009 2.92130 R18 2.89026 -0.00003 -0.00004 -0.00023 -0.00027 2.88999 R19 2.88147 0.00011 -0.00015 0.00013 -0.00003 2.88145 R20 2.83724 0.00003 -0.00038 0.00040 0.00002 2.83726 R21 2.07055 0.00001 0.00059 -0.00049 0.00011 2.07066 R22 2.06688 0.00003 0.00017 -0.00017 0.00001 2.06689 R23 2.06107 0.00012 0.00017 -0.00001 0.00016 2.06123 R24 2.63650 -0.00011 -0.00021 0.00016 -0.00005 2.63645 R25 2.63932 -0.00004 -0.00028 0.00009 -0.00019 2.63914 R26 2.06176 -0.00001 -0.00013 0.00008 -0.00005 2.06171 R27 2.06551 -0.00002 0.00009 -0.00005 0.00004 2.06555 R28 2.06391 0.00000 0.00007 -0.00005 0.00003 2.06394 R29 2.61754 -0.00005 -0.00006 0.00008 0.00003 2.61756 R30 2.62885 0.00002 -0.00015 0.00024 0.00009 2.62894 R31 2.04986 -0.00001 0.00012 -0.00011 0.00002 2.04988 R32 2.60163 -0.00004 0.00005 -0.00001 0.00004 2.60167 R33 2.76611 0.00006 -0.00001 0.00000 -0.00000 2.76611 R34 2.62151 0.00006 0.00010 -0.00012 -0.00003 2.62149 R35 2.04608 0.00001 -0.00001 -0.00000 -0.00001 2.04606 R36 2.62032 0.00000 0.00002 -0.00009 -0.00007 2.62026 R37 2.04781 0.00001 -0.00002 -0.00001 -0.00003 2.04778 R38 2.04334 0.00005 0.00017 -0.00011 0.00006 2.04339 R39 2.04228 0.00003 -0.00001 0.00001 -0.00001 2.04227 R40 2.65439 -0.00004 -0.00052 0.00045 -0.00007 2.65432 R41 2.65310 0.00008 -0.00053 0.00038 -0.00015 2.65294 R42 2.04271 0.00006 -0.00007 0.00011 0.00004 2.04275 R43 2.61439 -0.00007 0.00014 -0.00012 0.00002 2.61441 R44 2.05113 0.00005 0.00034 -0.00027 0.00007 2.05120 R45 2.61657 -0.00005 0.00019 -0.00010 0.00009 2.61665 R46 2.04940 -0.00002 0.00019 -0.00015 0.00004 2.04944 R47 2.65484 0.00002 -0.00045 0.00035 -0.00010 2.65474 R48 2.04978 0.00003 0.00013 -0.00011 0.00002 2.04980 R49 2.65261 -0.00002 -0.00033 0.00027 -0.00006 2.65254 R50 2.05008 0.00004 0.00009 -0.00009 0.00000 2.05008 R51 2.68959 0.00004 0.00071 -0.00056 0.00014 2.68973 A1 1.55792 0.00004 -0.00067 0.00071 0.00004 1.55796 A2 1.86431 0.00000 -0.00010 -0.00001 -0.00011 1.86420 A3 2.09131 -0.00020 -0.00065 0.00052 -0.00013 2.09118 A4 1.91203 0.00009 -0.00022 0.00025 0.00003 1.91206 A5 2.26815 0.00011 0.00066 -0.00063 0.00003 2.26818 A6 1.95032 0.00010 0.00059 -0.00057 0.00002 1.95035 A7 1.77999 0.00012 -0.00090 0.00092 0.00003 1.78001 A8 1.78458 0.00034 -0.00092 0.00101 0.00010 1.78468 A9 1.86357 0.00008 -0.00021 0.00035 0.00014 1.86371 A10 1.89929 0.00003 -0.00073 0.00078 0.00005 1.89934 A11 1.93316 -0.00001 -0.00012 0.00027 0.00015 1.93331 A12 1.92273 -0.00011 0.00031 -0.00022 0.00009 1.92282 A13 1.91578 0.00011 -0.00076 0.00084 0.00008 1.91585 A14 1.92825 -0.00009 0.00145 -0.00193 -0.00048 1.92778 A15 1.93793 0.00011 -0.00076 0.00070 -0.00007 1.93786 A16 1.95801 -0.00013 -0.00066 0.00052 -0.00014 1.95787 A17 1.85023 0.00000 0.00003 0.00012 0.00015 1.85038 A18 1.92992 0.00003 -0.00042 0.00049 0.00008 1.92999 A19 1.90582 -0.00002 0.00148 -0.00148 -0.00001 1.90581 A20 1.87867 0.00001 0.00048 -0.00048 -0.00000 1.87866 A21 1.93329 -0.00019 0.00012 -0.00027 -0.00015 1.93314 A22 1.89967 0.00000 0.00019 -0.00023 -0.00004 1.89963 A23 1.87533 0.00016 0.00062 -0.00045 0.00017 1.87549 A24 1.89844 0.00005 -0.00153 0.00151 -0.00002 1.89842 A25 1.95647 -0.00001 0.00048 -0.00056 -0.00007 1.95640 A26 1.89965 -0.00001 0.00015 -0.00002 0.00013 1.89977 A27 2.14052 -0.00034 0.00104 -0.00155 -0.00051 2.14001 A28 2.11303 0.00026 -0.00093 0.00127 0.00034 2.11337 A29 2.02959 0.00008 -0.00008 0.00025 0.00017 2.02975 A30 1.92725 -0.00005 -0.00147 0.00139 -0.00008 1.92717 A31 1.93237 0.00003 0.00005 -0.00008 -0.00002 1.93234 A32 1.92691 0.00003 0.00041 -0.00032 0.00008 1.92700 A33 1.89456 0.00001 0.00039 -0.00039 -0.00000 1.89456 A34 1.89187 0.00000 0.00021 -0.00022 -0.00001 1.89186 A35 1.88979 -0.00002 0.00044 -0.00041 0.00003 1.88982 A36 1.98708 -0.00006 0.00012 -0.00008 0.00003 1.98712 A37 2.11082 0.00008 0.00029 -0.00017 0.00013 2.11094 A38 2.18528 -0.00001 -0.00042 0.00026 -0.00016 2.18512 A39 2.07766 -0.00014 0.00019 -0.00038 -0.00019 2.07746 A40 2.04509 0.00014 -0.00019 0.00047 0.00028 2.04537 A41 2.16038 -0.00001 0.00001 -0.00010 -0.00009 2.16029 A42 2.13366 -0.00006 -0.00002 -0.00007 -0.00010 2.13356 A43 2.05778 -0.00000 -0.00125 0.00135 0.00010 2.05787 A44 2.09174 0.00006 0.00127 -0.00128 -0.00000 2.09173 A45 2.00131 -0.00001 -0.00027 0.00026 -0.00001 2.00130 A46 2.08192 0.00004 -0.00100 0.00088 -0.00012 2.08180 A47 2.19996 -0.00003 0.00127 -0.00114 0.00013 2.20009 A48 2.04536 -0.00001 0.00034 -0.00036 -0.00002 2.04534 A49 2.11260 0.00002 0.00017 -0.00016 0.00001 2.11261 A50 2.12523 -0.00001 -0.00052 0.00052 0.00001 2.12524 A51 2.06614 0.00000 0.00045 -0.00045 -0.00000 2.06614 A52 2.12201 0.00001 0.00032 -0.00035 -0.00003 2.12197 A53 2.09504 -0.00001 -0.00076 0.00080 0.00003 2.09507 A54 1.93181 -0.00024 0.00075 -0.00081 -0.00006 1.93174 A55 2.13671 0.00010 -0.00027 0.00042 0.00016 2.13687 A56 2.21460 0.00014 -0.00046 0.00038 -0.00009 2.21451 A57 1.92811 -0.00007 0.00023 -0.00031 -0.00008 1.92802 A58 2.10417 0.00006 0.00028 -0.00024 0.00004 2.10421 A59 2.25088 0.00001 -0.00051 0.00055 0.00005 2.25093 A60 2.06815 -0.00001 0.00025 -0.00031 -0.00006 2.06808 A61 2.08379 0.00003 0.00045 -0.00043 0.00002 2.08382 A62 2.13125 -0.00002 -0.00069 0.00074 0.00004 2.13129 A63 2.12144 -0.00006 0.00095 -0.00080 0.00015 2.12159 A64 2.09198 0.00005 -0.00091 0.00085 -0.00006 2.09192 A65 2.06976 0.00001 -0.00003 -0.00005 -0.00009 2.06968 A66 2.01616 -0.00030 0.00127 -0.00137 -0.00010 2.01606 A67 2.11513 0.00014 -0.00045 0.00053 0.00008 2.11521 A68 2.15186 0.00016 -0.00082 0.00084 0.00002 2.15187 A69 2.11162 0.00001 0.00008 -0.00002 0.00006 2.11167 A70 2.09758 -0.00001 -0.00046 0.00042 -0.00004 2.09754 A71 2.07398 0.00001 0.00038 -0.00039 -0.00001 2.07397 A72 2.11149 -0.00004 -0.00045 0.00043 -0.00002 2.11147 A73 2.07341 0.00001 -0.00101 0.00095 -0.00005 2.07336 A74 2.09828 0.00004 0.00146 -0.00139 0.00008 2.09836 A75 2.09245 0.00002 0.00047 -0.00036 0.00011 2.09256 A76 2.09996 -0.00000 0.00061 -0.00058 0.00003 2.09999 A77 2.09077 -0.00002 -0.00107 0.00093 -0.00014 2.09063 A78 2.09241 0.00004 0.00095 -0.00078 0.00017 2.09258 A79 2.10071 -0.00001 0.00015 -0.00018 -0.00003 2.10068 A80 2.09007 -0.00002 -0.00110 0.00096 -0.00013 2.08993 A81 2.08864 -0.00003 -0.00101 0.00078 -0.00023 2.08841 A82 2.09705 -0.00007 0.00025 -0.00019 0.00006 2.09710 A83 2.09750 0.00009 0.00076 -0.00059 0.00017 2.09767 A84 3.13848 0.00033 0.00097 0.00295 0.00392 3.14241 A85 3.14227 -0.00002 0.00009 -0.00029 -0.00020 3.14206 D1 0.00756 -0.00001 -0.00003 -0.00010 -0.00013 0.00743 D2 -3.13058 -0.00001 0.00206 -0.00175 0.00030 -3.13028 D3 -0.00693 0.00001 -0.00003 0.00024 0.00021 -0.00671 D4 3.14054 0.00002 0.00014 0.00009 0.00023 3.14077 D5 -2.87592 0.00001 0.00380 -0.00530 -0.00150 -2.87742 D6 -0.80091 -0.00005 0.00366 -0.00495 -0.00129 -0.80220 D7 1.32206 -0.00015 0.00491 -0.00667 -0.00176 1.32030 D8 3.00775 0.00004 -0.00040 0.00022 -0.00018 3.00757 D9 0.01402 0.00006 0.00087 -0.00062 0.00025 0.01427 D10 -1.03264 0.00002 0.00196 -0.00119 0.00077 -1.03188 D11 1.05380 -0.00003 0.00026 0.00036 0.00062 1.05443 D12 3.10820 0.00004 0.00088 -0.00004 0.00084 3.10904 D13 1.92683 -0.00001 0.00028 -0.00004 0.00023 1.92706 D14 -2.26991 -0.00007 -0.00142 0.00151 0.00009 -2.26982 D15 -0.21551 0.00001 -0.00080 0.00111 0.00031 -0.21520 D16 -0.02067 -0.00006 -0.00087 0.00069 -0.00018 -0.02085 D17 3.13263 -0.00005 -0.00198 0.00143 -0.00055 3.13208 D18 -2.99474 -0.00000 0.00072 -0.00040 0.00033 -2.99441 D19 0.15856 0.00001 -0.00038 0.00034 -0.00004 0.15852 D20 -0.00587 0.00001 0.00008 -0.00008 0.00000 -0.00586 D21 3.13211 0.00001 -0.00211 0.00166 -0.00045 3.13166 D22 0.00034 0.00000 -0.00011 0.00028 0.00017 0.00051 D23 3.14066 -0.00001 0.00036 -0.00040 -0.00004 3.14062 D24 -0.00339 -0.00004 -0.00065 0.00039 -0.00025 -0.00365 D25 3.12950 -0.00002 -0.00059 0.00044 -0.00015 3.12936 D26 0.01710 0.00003 0.00043 -0.00040 0.00002 0.01712 D27 -3.13684 0.00002 0.00160 -0.00119 0.00041 -3.13643 D28 -0.00839 0.00000 0.00016 -0.00001 0.00015 -0.00824 D29 -3.14108 -0.00001 0.00009 -0.00005 0.00004 -3.14104 D30 -0.95560 0.00001 0.00682 -0.00576 0.00106 -0.95454 D31 1.21378 0.00004 0.00520 -0.00420 0.00100 1.21479 D32 -3.02345 -0.00002 0.00544 -0.00442 0.00102 -3.02243 D33 -3.01530 -0.00002 0.00764 -0.00677 0.00088 -3.01442 D34 -0.84591 0.00001 0.00603 -0.00521 0.00082 -0.84509 D35 1.20004 -0.00005 0.00627 -0.00544 0.00083 1.20088 D36 1.14080 0.00010 0.00612 -0.00476 0.00136 1.14217 D37 -2.97299 0.00012 0.00451 -0.00320 0.00131 -2.97169 D38 -0.92704 0.00006 0.00475 -0.00343 0.00132 -0.92572 D39 1.28299 -0.00017 -0.00354 -0.00471 -0.00825 1.27474 D40 -0.80419 -0.00009 -0.00287 -0.00522 -0.00810 -0.81229 D41 -2.90570 -0.00010 -0.00234 -0.00585 -0.00819 -2.91389 D42 -2.96264 -0.00012 -0.00404 -0.00396 -0.00800 -2.97065 D43 1.23336 -0.00004 -0.00338 -0.00447 -0.00785 1.22551 D44 -0.86815 -0.00005 -0.00285 -0.00510 -0.00795 -0.87609 D45 -0.84297 -0.00012 -0.00383 -0.00433 -0.00816 -0.85114 D46 -2.93016 -0.00004 -0.00317 -0.00484 -0.00801 -2.93817 D47 1.25152 -0.00005 -0.00264 -0.00547 -0.00811 1.24342 D48 -3.06600 0.00018 -0.00472 0.01121 0.00649 -3.05951 D49 0.06448 0.00013 -0.00212 0.00791 0.00579 0.07026 D50 1.16365 0.00002 -0.00392 0.01010 0.00618 1.16983 D51 -1.98906 -0.00002 -0.00132 0.00680 0.00548 -1.98359 D52 -0.96013 0.00015 -0.00476 0.01108 0.00633 -0.95381 D53 2.17034 0.00011 -0.00216 0.00778 0.00563 2.17597 D54 1.11843 -0.00004 -0.00059 -0.00035 -0.00094 1.11749 D55 -0.98032 -0.00004 -0.00015 -0.00071 -0.00087 -0.98119 D56 -3.07289 -0.00006 -0.00100 0.00006 -0.00094 -3.07384 D57 -1.06681 0.00002 0.00114 -0.00189 -0.00076 -1.06757 D58 3.11762 0.00002 0.00157 -0.00226 -0.00069 3.11693 D59 1.02505 0.00001 0.00072 -0.00149 -0.00077 1.02428 D60 -3.13079 0.00001 -0.00011 -0.00069 -0.00080 -3.13159 D61 1.05364 0.00001 0.00033 -0.00106 -0.00073 1.05291 D62 -1.03893 -0.00000 -0.00052 -0.00028 -0.00080 -1.03973 D63 1.78597 -0.00007 0.00037 -0.00185 -0.00148 1.78449 D64 -1.35176 -0.00007 0.00271 -0.00370 -0.00100 -1.35276 D65 -2.32338 -0.00000 -0.00143 -0.00019 -0.00161 -2.32499 D66 0.82207 -0.00000 0.00091 -0.00204 -0.00113 0.82094 D67 -0.24291 -0.00000 0.00041 -0.00200 -0.00158 -0.24449 D68 2.90254 -0.00001 0.00275 -0.00385 -0.00110 2.90145 D69 -0.00213 0.00007 0.00006 0.00021 0.00028 -0.00186 D70 3.12779 -0.00001 0.00125 -0.00170 -0.00044 3.12735 D71 -3.13310 0.00011 -0.00242 0.00336 0.00094 -3.13216 D72 -0.00317 0.00003 -0.00123 0.00145 0.00022 -0.00295 D73 -3.12991 0.00000 -0.00125 0.00162 0.00037 -3.12955 D74 0.01760 0.00003 -0.00135 0.00203 0.00068 0.01828 D75 0.00123 -0.00004 0.00120 -0.00149 -0.00029 0.00094 D76 -3.13444 -0.00002 0.00109 -0.00107 0.00002 -3.13442 D77 3.13336 -0.00008 0.00155 -0.00231 -0.00075 3.13261 D78 -0.00627 -0.00007 0.00133 -0.00194 -0.00061 -0.00688 D79 0.00323 0.00000 0.00038 -0.00042 -0.00004 0.00319 D80 -3.13640 0.00002 0.00016 -0.00006 0.00010 -3.13630 D81 0.00047 0.00003 -0.00035 0.00053 0.00019 0.00066 D82 -3.14048 0.00001 -0.00050 0.00057 0.00008 -3.14040 D83 3.13603 0.00000 -0.00025 0.00012 -0.00013 3.13590 D84 -0.00492 -0.00001 -0.00040 0.00016 -0.00024 -0.00516 D85 0.00535 -0.00001 0.00009 -0.00035 -0.00026 0.00509 D86 3.14043 -0.00002 -0.00010 -0.00018 -0.00028 3.14015 D87 -3.13487 -0.00000 -0.00042 0.00038 -0.00003 -3.13490 D88 0.00021 -0.00001 -0.00060 0.00055 -0.00005 0.00016 D89 -3.10140 -0.00005 0.00161 -0.00398 -0.00237 -3.10378 D90 0.03952 -0.00004 0.00188 -0.00415 -0.00227 0.03725 D91 0.03876 -0.00006 0.00213 -0.00474 -0.00261 0.03615 D92 -3.10350 -0.00005 0.00241 -0.00492 -0.00251 -3.10601 D93 3.14102 0.00001 -0.00025 0.00035 0.00010 3.14112 D94 -0.00132 -0.00002 0.00056 -0.00064 -0.00008 -0.00140 D95 -0.00255 -0.00001 -0.00003 -0.00002 -0.00005 -0.00260 D96 3.13829 -0.00004 0.00078 -0.00101 -0.00023 3.13807 D97 3.14040 -0.00002 0.00025 -0.00041 -0.00017 3.14023 D98 -0.00043 0.00001 -0.00058 0.00059 0.00001 -0.00042 D99 -0.00183 -0.00001 0.00039 -0.00045 -0.00006 -0.00189 D100 3.14052 0.00002 -0.00043 0.00055 0.00012 3.14064 D101 -3.14097 0.00000 0.00019 -0.00021 -0.00003 -3.14099 D102 0.00398 -0.00001 0.00047 -0.00067 -0.00020 0.00378 D103 0.00128 -0.00000 -0.00009 -0.00004 -0.00013 0.00116 D104 -3.13696 -0.00001 0.00019 -0.00049 -0.00030 -3.13726 D105 -3.14158 -0.00000 -0.00024 0.00023 -0.00000 -3.14158 D106 0.00043 0.00000 0.00012 -0.00008 0.00005 0.00048 D107 -0.00063 0.00000 0.00004 0.00006 0.00010 -0.00053 D108 3.14138 0.00001 0.00039 -0.00025 0.00015 3.14152 D109 -0.00107 0.00000 0.00008 -0.00000 0.00007 -0.00099 D110 -3.14078 -0.00000 0.00009 -0.00012 -0.00003 -3.14080 D111 3.13722 0.00001 -0.00020 0.00044 0.00024 3.13746 D112 -0.00249 0.00001 -0.00019 0.00033 0.00014 -0.00235 D113 -0.00023 -0.00000 0.00003 -0.00004 -0.00001 -0.00024 D114 -3.14151 -0.00000 0.00011 -0.00012 -0.00001 -3.14152 D115 3.14095 -0.00000 -0.00034 0.00027 -0.00006 3.14088 D116 -0.00034 -0.00000 -0.00025 0.00019 -0.00006 -0.00040 D117 0.00018 0.00000 -0.00001 0.00003 0.00002 0.00020 D118 -3.14043 -0.00000 -0.00010 0.00003 -0.00006 -3.14049 D119 3.13990 0.00000 -0.00002 0.00014 0.00011 3.14002 D120 -0.00070 0.00000 -0.00011 0.00014 0.00003 -0.00067 D121 0.00046 -0.00000 -0.00004 -0.00000 -0.00005 0.00041 D122 3.14107 0.00000 0.00005 -0.00001 0.00003 3.14110 D123 -3.14144 -0.00000 -0.00012 0.00008 -0.00005 -3.14149 D124 -0.00083 0.00000 -0.00004 0.00007 0.00004 -0.00080 Item Value Threshold Converged? Maximum Force 0.000340 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.048648 0.000006 NO RMS Displacement 0.006736 0.000004 NO Predicted change in Energy=-8.236953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763445 -1.452090 2.598760 2 9 0 -3.563459 -1.053681 1.719933 3 9 0 -6.946601 -1.000874 -1.524268 4 8 0 -0.805477 0.386923 -1.192239 5 7 0 -2.253798 2.000292 0.855205 6 7 0 1.599071 -1.024290 0.202316 7 7 0 -2.020176 2.784536 -0.232354 8 7 0 -3.922623 3.428991 0.824481 9 7 0 8.783992 0.606254 -1.742281 10 6 0 -1.524633 -0.151281 -0.102462 11 6 0 -0.843648 -1.504379 0.261641 12 6 0 -1.432567 0.829376 1.089005 13 6 0 -2.985764 -0.393570 -0.483520 14 6 0 -0.763460 -2.421220 -0.954079 15 6 0 0.516703 -1.309562 0.866407 16 6 0 -3.940021 -0.830643 0.435609 17 6 0 -3.437773 -0.170833 -1.786013 18 6 0 2.689558 -0.894627 1.034743 19 6 0 -5.272254 -1.042077 0.120797 20 6 0 -4.764109 -0.369840 -2.155599 21 6 0 -3.392843 2.390780 1.455659 22 6 0 2.419096 -1.089474 2.370525 23 6 0 -5.659484 -0.803482 -1.189752 24 6 0 3.996416 -0.575109 0.458005 25 6 0 -3.050791 3.621025 -0.195687 26 6 0 5.147889 -0.476157 1.256279 27 6 0 4.116851 -0.360637 -0.924155 28 6 0 6.377216 -0.172778 0.698825 29 6 0 5.341671 -0.057078 -1.494234 30 6 0 6.484923 0.039903 -0.685625 31 6 0 7.747165 0.351010 -1.265167 32 1 0 -1.481532 -1.969007 1.021824 33 1 0 -0.391904 1.145298 1.205227 34 1 0 -1.769036 0.374608 2.021595 35 1 0 -0.123751 -1.981646 -1.720791 36 1 0 -1.756215 -2.584628 -1.381254 37 1 0 -0.347663 -3.391213 -0.672824 38 1 0 -1.063404 1.323367 -1.265037 39 1 0 -2.716022 0.163032 -2.523777 40 1 0 -5.976888 -1.377560 0.871295 41 1 0 -5.102996 -0.194682 -3.169872 42 1 0 -3.780137 1.901457 2.338729 43 1 0 3.093308 -1.045233 3.213997 44 1 0 -3.164689 4.401818 -0.934542 45 1 0 5.085178 -0.640939 2.327314 46 1 0 3.229973 -0.436255 -1.543757 47 1 0 7.259615 -0.099794 1.325433 48 1 0 5.423244 0.106789 -2.563536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433190 0.000000 3 F 8.754871 4.687566 0.000000 4 O 4.496127 4.261755 6.304731 0.000000 5 N 4.905373 3.433616 6.057333 2.982051 0.000000 6 N 2.573757 5.381054 8.718380 3.117396 4.941554 7 N 5.806269 4.574392 6.345710 2.854019 1.361030 8 N 6.995160 4.585322 5.855320 4.799786 2.197066 9 N 9.349363 12.930656 15.813980 9.607735 11.424670 10 C 3.771473 2.879629 5.669310 1.412255 2.465375 11 C 2.836830 3.118833 6.378795 2.385843 3.824077 12 C 3.508122 2.912847 6.370524 2.406882 1.449181 13 C 4.967643 2.371641 4.140073 2.421797 2.838755 14 C 3.986642 4.106153 6.369751 2.818537 5.004437 15 C 1.755631 4.176327 7.842928 2.977289 4.316357 16 C 5.214213 1.356847 3.592995 3.736004 3.321687 17 C 6.206294 3.617579 3.615156 2.755475 3.618234 18 C 2.542995 6.292456 9.970726 4.337867 5.731454 19 C 6.537437 2.340374 2.347631 4.870134 4.348154 20 C 7.370825 4.114480 2.357977 4.143854 4.580844 21 C 5.774865 3.458795 5.745648 4.209664 1.345529 22 C 1.710193 6.017933 10.143645 5.027018 5.803343 23 C 7.485155 3.594744 1.344446 4.997845 4.862273 24 C 3.975428 7.679401 11.129254 5.167880 6.771679 25 C 6.934972 5.077924 6.189057 4.061277 2.089581 26 C 4.688075 8.742774 12.421089 6.494822 7.815282 27 C 4.984730 8.152219 11.098199 4.985983 7.023196 28 C 6.063070 10.031734 13.533366 7.448521 8.901747 29 C 6.297524 9.519739 12.324499 6.170556 8.212417 30 C 6.763766 10.390025 13.497865 7.316216 9.087493 31 C 8.182508 11.781944 14.758099 8.553028 10.355452 32 H 2.791747 2.378991 6.106295 3.302958 4.047159 33 H 3.165942 3.893481 7.417563 2.548336 2.078505 34 H 3.175438 2.313215 6.424350 3.355194 2.058715 35 H 4.441404 4.952908 6.895783 2.520761 5.198913 36 H 4.844774 3.902216 5.428520 3.125659 5.125508 37 H 3.962072 4.640116 7.069983 3.841054 5.919168 38 H 5.096025 4.561872 6.330979 0.974040 2.524023 39 H 6.399664 4.495288 4.500166 2.339509 3.873848 40 H 6.958576 2.578705 2.611696 5.840810 5.027081 41 H 8.323059 5.197907 2.599392 4.766337 5.397878 42 H 5.653145 3.026996 5.776916 4.859029 2.130803 43 H 2.443831 6.822379 11.101932 6.055288 6.590195 44 H 7.885600 6.080109 6.621157 4.663869 3.130534 45 H 4.405568 8.679758 12.638352 6.938557 7.937492 46 H 4.927080 7.561984 10.192243 4.133526 6.462471 47 H 6.756499 10.872187 14.517207 8.462935 9.753794 48 H 7.126929 10.022755 12.462747 6.384034 8.614530 6 7 8 9 10 6 N 0.000000 7 N 5.272100 0.000000 8 N 7.120948 2.269698 0.000000 9 N 7.619923 11.124515 13.267034 0.000000 10 C 3.257692 2.980177 4.407712 10.465687 0.000000 11 C 2.490157 4.474712 5.842518 10.057928 1.557943 12 C 3.662393 2.431856 3.609480 10.603963 1.545884 13 C 4.678556 3.331036 4.147354 11.879027 1.529318 14 C 2.978291 5.403713 6.882482 10.046926 2.541114 15 C 1.301506 4.940109 6.493325 8.878270 2.539168 16 C 5.547384 4.147469 4.277383 12.988780 2.566156 17 C 5.481937 3.627347 4.473086 12.246522 2.548496 18 C 1.378009 6.109286 7.903090 6.863427 4.427776 19 C 6.871832 5.034253 4.723042 14.274667 3.858501 20 C 6.817487 4.601970 4.901030 13.589505 3.841530 21 C 6.176793 2.211028 1.325494 12.715607 3.518525 22 C 2.319013 6.441278 7.938777 7.765473 4.748565 23 C 7.394135 5.199524 4.998765 14.522625 4.324877 24 C 2.452428 6.925546 8.881346 5.399793 5.565585 25 C 6.584722 1.327865 1.355623 12.310275 4.070398 26 C 3.742379 8.014319 9.884879 4.835723 6.817204 27 C 2.837004 6.930642 9.058265 4.835950 5.704853 28 C 4.878757 8.951480 10.912159 3.515460 7.942402 29 C 4.221473 7.991490 10.166429 3.514415 7.006571 30 C 5.078631 8.948473 11.049134 2.592874 8.033033 31 C 6.468695 10.118780 12.248451 1.169529 9.357907 32 H 3.324786 4.945632 5.927584 10.938612 2.137758 33 H 3.110775 2.721215 4.222109 9.652742 2.161999 34 H 4.075639 3.309246 3.924319 11.206552 2.201796 35 H 2.753722 5.341195 7.084126 9.276075 2.816327 36 H 4.024959 5.497051 6.761820 11.018532 2.758644 37 H 3.187157 6.413360 7.844580 10.025498 3.493956 38 H 3.841014 2.029005 4.120057 9.885000 1.933623 39 H 5.240357 3.550648 4.830446 11.535056 2.716794 40 H 7.613638 5.847791 5.227344 15.121173 4.719591 41 H 7.548351 5.196973 5.520792 13.983131 4.713339 42 H 6.485379 3.238481 2.155599 13.273641 3.906462 43 H 3.362054 7.258939 8.657469 7.725023 5.755296 44 H 7.309480 2.102041 2.148260 12.563030 4.910483 45 H 4.100673 8.292879 9.998166 5.638999 7.059262 46 H 2.460568 6.297407 8.468076 5.654500 4.976426 47 H 5.844471 9.841777 11.736512 3.497585 8.899693 48 H 4.853202 8.246771 10.481456 3.495505 7.375396 11 12 13 14 15 11 C 0.000000 12 C 2.545147 0.000000 13 C 2.525435 2.526035 0.000000 14 C 1.524796 3.897213 3.044901 0.000000 15 C 1.501416 2.902458 3.863757 2.487724 0.000000 16 C 3.173597 3.077323 1.395148 3.814670 4.503037 17 C 3.563807 3.645134 1.396572 3.592812 4.895908 18 C 3.667837 4.468450 5.896224 4.267228 2.218514 19 C 4.454898 4.379836 2.452305 4.835971 5.842903 20 C 4.743443 4.802577 2.441091 4.653709 6.156507 21 C 4.805865 2.532804 3.417416 5.989644 5.415192 22 C 3.907049 4.489943 6.151614 4.791159 2.435140 23 C 5.078393 5.072060 2.795635 5.161750 6.529104 24 C 4.932374 5.643101 7.047713 5.297030 3.579750 25 C 5.599143 3.473094 4.025425 6.505057 6.177844 26 C 6.159956 6.710797 8.318054 6.604014 4.721700 27 C 5.226931 6.022042 7.116346 5.297579 4.131300 28 C 7.355621 7.883481 9.439920 7.666606 5.972100 29 C 6.590595 7.304056 8.395293 6.569137 5.515583 30 C 7.549177 8.152253 9.482755 7.659521 6.312647 31 C 8.920520 9.488859 10.787082 8.956159 7.718853 32 H 1.095744 2.799618 2.647787 2.150422 2.109968 33 H 2.848721 1.093752 3.456600 4.185774 2.639451 34 H 2.735758 1.090756 2.888965 4.205053 3.065206 35 H 2.162423 4.184471 3.499135 1.091010 2.748722 36 H 2.167677 4.226388 2.668043 1.093043 3.441501 37 H 2.163184 4.700471 3.997659 1.092189 2.729401 38 H 3.221054 2.433479 2.693344 3.769429 3.737929 39 H 3.747613 3.891460 2.131951 3.599279 4.910437 40 H 5.170872 5.056562 3.427913 5.621481 6.493949 41 H 5.624290 5.714786 3.426181 5.357124 7.008247 42 H 4.953482 2.867447 3.723341 6.215180 5.562483 43 H 4.942352 5.339784 7.145027 5.843018 3.495703 44 H 6.457650 4.456156 4.819873 7.233265 7.029646 45 H 6.337469 6.795310 8.549975 6.938553 4.842754 46 H 4.582001 5.502048 6.305656 4.498368 3.732745 47 H 8.292610 8.744900 10.407997 8.657652 6.865938 48 H 7.060554 7.801623 8.676879 6.874336 6.151805 16 17 18 19 20 16 C 0.000000 17 C 2.371331 0.000000 18 C 6.656905 6.784152 0.000000 19 C 1.385155 2.785734 8.015453 0.000000 20 C 2.757865 1.391174 8.124706 2.427363 0.000000 21 C 3.423079 4.131866 6.925798 4.135040 4.747902 22 C 6.652012 7.240416 1.376746 8.013762 8.520687 23 C 2.366239 2.385744 8.640786 1.387232 1.386579 24 C 7.940582 7.776003 1.463761 9.286550 9.144390 25 C 4.583298 4.130023 7.406529 5.174900 4.764843 26 C 9.131773 9.113855 2.503515 10.497094 10.483317 27 C 8.184318 7.605996 2.481853 9.471620 8.965936 28 C 10.341541 10.124645 3.772629 11.696152 11.502857 29 C 9.511704 8.785027 3.759111 10.781185 10.132227 30 C 10.521145 9.985747 4.270575 11.834366 11.352068 31 C 11.869258 11.209212 5.693908 13.166885 12.563618 32 H 2.771947 3.865781 4.307256 4.005075 4.840317 33 H 4.133496 4.467330 3.699428 5.456960 5.719001 34 H 2.946381 4.192859 4.739609 4.229961 5.193613 35 H 4.531974 3.777041 4.085252 5.548092 4.931522 36 H 3.338632 2.969490 5.334608 4.122881 3.814751 37 H 4.548646 4.599871 4.286424 5.513607 5.552685 38 H 3.975787 2.853362 4.928814 5.022975 4.165965 39 H 3.353137 1.084751 6.557591 3.870450 2.148062 40 H 2.153547 3.868409 8.681430 1.082730 3.412978 41 H 3.841412 2.165318 8.882151 3.402238 1.083639 42 H 3.333437 4.628726 7.167665 3.976183 5.130885 43 H 7.565264 8.271620 2.221451 8.919110 9.540845 44 H 5.464165 4.659261 8.136499 5.932248 5.178595 45 H 9.223273 9.475292 2.733879 10.597454 10.824900 46 H 7.448641 6.677422 2.674101 8.684793 8.017737 47 H 11.258676 11.140927 4.647761 12.624848 12.520401 48 H 9.876456 8.899395 4.628551 11.086894 10.206652 21 22 23 24 25 21 C 0.000000 22 C 6.835772 0.000000 23 C 4.726433 8.832939 0.000000 24 C 8.024522 2.531845 9.798146 0.000000 25 C 2.087450 7.661195 5.231607 8.227878 0.000000 26 C 9.011281 3.010650 11.085555 1.404608 9.279734 27 C 8.344418 3.777366 9.789964 1.403877 8.231609 28 C 10.129101 4.393362 12.200273 2.426536 10.201981 29 C 9.538638 4.954155 11.030650 2.426789 9.254625 30 C 10.376993 5.210230 12.184091 2.806920 10.197760 31 C 11.647460 6.609204 13.456478 4.230265 11.332812 32 H 4.780070 4.219890 4.868758 5.680560 5.932400 33 H 3.258769 3.775426 6.105822 4.772367 3.893773 34 H 2.649903 4.450363 5.180370 6.048736 4.135028 35 H 6.316242 4.899072 5.684577 4.868395 6.502571 36 H 5.956619 5.809006 4.294725 6.365045 6.449157 37 H 6.872772 4.713271 5.931189 5.299079 7.530341 38 H 3.737357 5.582734 5.064889 5.672289 3.220629 39 H 4.610515 7.203638 3.373090 7.381917 4.182080 40 H 4.606425 8.533653 2.162921 10.014066 5.889512 41 H 5.568193 9.385015 2.145038 9.803342 5.255183 42 H 1.081317 6.883108 4.826885 8.375278 3.148353 43 H 7.547721 1.080724 9.801164 2.938046 8.435038 44 H 3.131994 8.500376 5.777913 8.831218 1.080979 45 H 9.045880 2.703895 11.306810 2.164267 9.524907 46 H 7.800661 4.050410 8.904079 2.147968 7.597816 47 H 10.940510 5.049981 13.180457 3.409813 11.066289 48 H 9.954593 5.899229 11.204585 3.410357 9.474483 26 27 28 29 30 26 C 0.000000 27 C 2.414679 0.000000 28 C 1.383488 2.789015 0.000000 29 C 2.788996 1.384674 2.428014 0.000000 30 C 2.413497 2.413523 1.404826 1.403666 0.000000 31 C 3.714583 3.715092 2.451199 2.450594 1.423345 32 H 6.799470 6.141302 8.067880 7.519450 8.391395 33 H 5.772437 5.208741 6.914821 6.450324 7.217199 34 H 7.010946 6.622816 8.271080 7.944152 8.693037 35 H 6.238560 4.609231 7.168620 5.798804 6.988047 36 H 7.685629 6.296665 8.734784 7.535334 8.676890 37 H 6.513070 5.401800 7.580485 6.645276 7.645715 38 H 6.940856 5.457758 7.839518 6.556154 7.678557 39 H 8.748628 7.037129 9.653234 8.126182 9.383568 40 H 11.167874 10.302492 12.413909 11.638264 12.638431 41 H 11.169185 9.490857 12.114560 10.579119 11.853539 42 H 9.302387 8.838886 10.495884 10.086370 10.862024 43 H 2.894445 4.317478 4.227449 5.310276 5.280874 44 H 9.883991 8.700684 10.707136 9.620456 10.592604 45 H 1.085450 3.404155 2.130847 3.874391 3.391258 46 H 3.394141 1.084518 3.873466 2.146042 3.399679 47 H 2.146117 3.873713 1.084708 3.410404 2.159634 48 H 3.873839 2.147724 3.410458 1.084856 2.158283 31 32 33 34 35 31 C 0.000000 32 H 9.786811 0.000000 33 H 8.542727 3.304515 0.000000 34 H 10.067842 2.564124 1.776770 0.000000 35 H 8.221934 3.060338 4.290835 4.718511 0.000000 36 H 9.947145 2.495842 4.739575 4.509614 1.773080 37 H 8.937637 2.485993 4.910087 4.843717 1.770664 38 H 8.864063 4.030421 2.566091 3.492851 3.466089 39 H 10.540291 4.317505 4.502426 4.647790 3.458945 40 H 13.996502 4.536595 6.137456 4.700989 6.429856 41 H 13.002012 5.816661 6.567451 6.196023 5.485067 42 H 12.176644 4.690237 3.651949 2.544872 6.702787 43 H 6.608388 5.156369 4.580424 5.203860 5.964769 44 H 11.644179 6.873703 4.782454 5.187004 7.114359 45 H 4.579962 6.825669 5.869255 6.935780 6.731834 46 H 4.593738 5.579410 4.814168 6.193490 3.696895 47 H 2.674348 8.943924 7.753092 9.067868 8.205787 48 H 2.673204 8.052308 7.006997 8.533700 5.986729 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.970632 4.805233 0.000000 39 H 3.126696 4.654870 2.379485 0.000000 40 H 4.934072 6.174729 6.000103 4.953098 0.000000 41 H 4.484633 6.250300 4.717114 2.498608 4.300455 42 H 6.169238 6.990257 4.549940 5.272421 4.210823 43 H 6.855942 5.696602 6.553646 8.254106 9.373748 44 H 7.140992 8.290685 3.741855 4.549096 6.676131 45 H 8.020977 6.788269 7.387053 9.221615 11.181767 46 H 5.431757 4.721205 4.648338 6.055943 9.564769 47 H 9.735797 8.526262 8.832246 10.695739 13.305786 48 H 7.757973 7.008151 6.726274 8.139557 11.998515 41 42 43 44 45 41 H 0.000000 42 H 6.040566 0.000000 43 H 10.423848 7.529498 0.000000 44 H 5.466402 4.164718 9.275951 0.000000 45 H 11.585210 9.222675 2.217478 10.204381 0.000000 46 H 8.493584 8.347469 4.798516 8.041753 4.297542 47 H 13.154882 11.265341 4.671043 11.577482 2.454542 48 H 10.547997 10.580891 6.335270 9.739275 4.959213 46 47 48 46 H 0.000000 47 H 4.958173 0.000000 48 H 2.478968 4.305696 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2925468 0.0606794 0.0594284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6736856428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000132 0.000366 0.000403 Rot= 1.000000 -0.000007 -0.000060 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3337 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1359 388. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29001958 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035165 0.000002475 -0.000012228 2 9 -0.000039667 -0.000067634 0.000065286 3 9 0.000134387 0.000036667 0.000046749 4 8 -0.000056749 0.000010050 0.000032771 5 7 0.000075941 -0.000141699 0.000136046 6 7 -0.000113431 -0.000037746 0.000129400 7 7 -0.000228678 0.000088345 -0.000007235 8 7 0.000341233 -0.000151202 -0.000029111 9 7 -0.000059417 -0.000011505 0.000039687 10 6 0.000061499 0.000100917 -0.000060155 11 6 0.000032232 -0.000093318 0.000000473 12 6 0.000038461 0.000055946 0.000094225 13 6 -0.000064388 0.000037102 0.000005039 14 6 -0.000015725 -0.000107391 -0.000082427 15 6 -0.000014522 0.000057714 -0.000013815 16 6 -0.000086841 0.000005626 -0.000058179 17 6 -0.000071015 0.000022015 -0.000077685 18 6 -0.000050771 -0.000012884 0.000053453 19 6 0.000114806 0.000016398 0.000087232 20 6 0.000048135 -0.000020847 0.000035776 21 6 -0.000155224 -0.000155063 0.000145534 22 6 0.000109996 0.000014249 -0.000023023 23 6 -0.000185504 -0.000036956 -0.000128274 24 6 0.000092867 -0.000012811 0.000084236 25 6 -0.000051113 0.000298031 -0.000246656 26 6 0.000050961 0.000035451 -0.000010592 27 6 0.000062846 0.000009435 -0.000238962 28 6 -0.000092644 -0.000035438 0.000076753 29 6 -0.000069410 -0.000016659 0.000076316 30 6 -0.000004417 0.000013899 -0.000057886 31 6 0.000037033 0.000008875 -0.000037181 32 1 -0.000014964 -0.000009360 0.000018070 33 1 0.000015286 0.000018494 -0.000007256 34 1 0.000044684 0.000039726 -0.000044810 35 1 0.000002304 0.000022897 0.000022480 36 1 0.000037289 -0.000014782 0.000010012 37 1 0.000001817 0.000010652 -0.000018037 38 1 0.000012691 0.000037983 -0.000047634 39 1 0.000038079 0.000024551 0.000039495 40 1 -0.000021819 -0.000004763 -0.000004417 41 1 -0.000019044 0.000003272 -0.000015896 42 1 0.000007450 -0.000063693 0.000013891 43 1 0.000039685 -0.000030089 0.000001359 44 1 0.000009061 0.000027773 -0.000025189 45 1 -0.000011698 0.000010575 0.000029384 46 1 0.000035605 0.000011477 0.000019692 47 1 0.000017272 -0.000003090 0.000026900 48 1 0.000000586 0.000006333 -0.000043610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341233 RMS 0.000077912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305259 RMS 0.000058463 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.88D-06 DEPred=-8.24D-06 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9183D-02 Trust test= 5.92D-01 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00330 0.00403 0.00563 0.00656 0.00846 Eigenvalues --- 0.00914 0.01112 0.01283 0.01476 0.01602 Eigenvalues --- 0.01677 0.01706 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02160 0.02171 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02228 0.02233 0.02248 0.02257 Eigenvalues --- 0.02261 0.02273 0.02317 0.02396 0.02458 Eigenvalues --- 0.02504 0.02599 0.02939 0.03891 0.04937 Eigenvalues --- 0.04982 0.05398 0.05541 0.05640 0.05678 Eigenvalues --- 0.05946 0.06602 0.07410 0.09271 0.12718 Eigenvalues --- 0.14867 0.15937 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16029 0.16137 0.16926 Eigenvalues --- 0.17291 0.18791 0.19711 0.21865 0.22276 Eigenvalues --- 0.22359 0.22548 0.23256 0.23432 0.23727 Eigenvalues --- 0.24048 0.24496 0.24668 0.24837 0.24911 Eigenvalues --- 0.24991 0.25000 0.25000 0.25234 0.26137 Eigenvalues --- 0.27765 0.27969 0.28390 0.29207 0.29955 Eigenvalues --- 0.31528 0.31876 0.32785 0.33329 0.34116 Eigenvalues --- 0.34326 0.34515 0.34558 0.34796 0.35184 Eigenvalues --- 0.35301 0.35375 0.35378 0.35472 0.35530 Eigenvalues --- 0.35593 0.35673 0.35777 0.35898 0.36038 Eigenvalues --- 0.36678 0.38954 0.41422 0.41536 0.42240 Eigenvalues --- 0.42855 0.42890 0.44154 0.44916 0.45570 Eigenvalues --- 0.46401 0.46704 0.46891 0.47057 0.47417 Eigenvalues --- 0.47557 0.48041 0.48467 0.48916 0.51689 Eigenvalues --- 0.52013 0.52825 0.54382 0.55429 0.59138 Eigenvalues --- 0.61002 0.64281 1.21828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.40425577D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83306 0.32030 0.08807 -0.11624 -0.13175 RFO-DIIS coefs: 0.00655 Iteration 1 RMS(Cart)= 0.00581620 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31766 0.00002 -0.00051 0.00030 -0.00021 3.31745 R2 3.23180 0.00008 -0.00019 0.00036 0.00017 3.23196 R3 2.56407 0.00006 -0.00026 0.00025 -0.00000 2.56407 R4 2.54063 -0.00015 0.00037 -0.00041 -0.00004 2.54059 R5 2.66877 0.00001 0.00007 0.00006 0.00013 2.66891 R6 1.84067 0.00004 0.00002 -0.00000 0.00002 1.84069 R7 2.57197 0.00024 -0.00032 0.00053 0.00021 2.57218 R8 2.73856 -0.00007 0.00029 -0.00031 -0.00002 2.73854 R9 2.54268 -0.00006 -0.00001 -0.00012 -0.00013 2.54255 R10 2.45949 -0.00010 0.00023 -0.00027 -0.00004 2.45945 R11 2.60406 0.00004 -0.00013 0.00007 -0.00006 2.60400 R12 2.50930 -0.00003 0.00008 -0.00009 -0.00001 2.50929 R13 2.50482 0.00005 -0.00004 0.00010 0.00006 2.50488 R14 2.56176 0.00001 -0.00010 0.00006 -0.00004 2.56172 R15 2.21009 -0.00007 0.00002 -0.00008 -0.00006 2.21003 R16 2.94409 0.00019 -0.00078 0.00090 0.00012 2.94421 R17 2.92130 0.00002 -0.00018 0.00019 0.00001 2.92131 R18 2.88999 0.00014 -0.00004 0.00003 -0.00001 2.88998 R19 2.88145 0.00010 -0.00012 0.00021 0.00010 2.88154 R20 2.83726 0.00004 -0.00008 0.00016 0.00008 2.83734 R21 2.07066 0.00003 -0.00000 0.00014 0.00013 2.07079 R22 2.06689 0.00002 -0.00002 0.00004 0.00002 2.06692 R23 2.06123 -0.00007 0.00004 -0.00004 0.00000 2.06123 R24 2.63645 0.00009 0.00020 -0.00015 0.00005 2.63650 R25 2.63914 0.00004 -0.00016 0.00005 -0.00010 2.63903 R26 2.06171 -0.00001 0.00006 -0.00012 -0.00006 2.06165 R27 2.06555 -0.00004 0.00000 -0.00001 -0.00001 2.06554 R28 2.06394 -0.00001 0.00003 -0.00002 0.00001 2.06395 R29 2.61756 -0.00006 0.00011 -0.00013 -0.00002 2.61754 R30 2.62894 -0.00002 0.00011 -0.00006 0.00005 2.62899 R31 2.04988 0.00001 -0.00000 0.00003 0.00002 2.04991 R32 2.60167 -0.00006 0.00012 -0.00013 -0.00001 2.60166 R33 2.76611 0.00007 -0.00012 0.00020 0.00007 2.76618 R34 2.62149 0.00007 -0.00017 0.00021 0.00004 2.62153 R35 2.04606 0.00001 -0.00003 0.00004 0.00000 2.04607 R36 2.62026 -0.00001 -0.00015 0.00009 -0.00006 2.62020 R37 2.04778 0.00002 -0.00007 0.00007 -0.00000 2.04778 R38 2.04339 0.00003 -0.00005 0.00013 0.00008 2.04347 R39 2.04227 0.00003 -0.00006 0.00008 0.00002 2.04230 R40 2.65432 -0.00002 0.00002 -0.00008 -0.00006 2.65426 R41 2.65294 0.00016 -0.00032 0.00037 0.00004 2.65298 R42 2.04275 0.00004 -0.00009 0.00017 0.00008 2.04283 R43 2.61441 -0.00010 0.00013 -0.00020 -0.00007 2.61434 R44 2.05120 0.00003 -0.00003 0.00011 0.00008 2.05129 R45 2.61665 -0.00010 0.00018 -0.00020 -0.00002 2.61664 R46 2.04944 -0.00004 0.00009 -0.00011 -0.00001 2.04943 R47 2.65474 0.00008 -0.00015 0.00014 -0.00001 2.65473 R48 2.04980 0.00003 -0.00004 0.00009 0.00005 2.04985 R49 2.65254 0.00000 -0.00003 -0.00001 -0.00004 2.65250 R50 2.05008 0.00004 -0.00009 0.00014 0.00005 2.05013 R51 2.68973 -0.00002 0.00009 -0.00001 0.00008 2.68982 A1 1.55796 0.00004 -0.00002 0.00012 0.00010 1.55806 A2 1.86420 0.00009 -0.00051 0.00068 0.00018 1.86438 A3 2.09118 0.00019 -0.00002 0.00029 0.00026 2.09145 A4 1.91206 -0.00004 0.00007 -0.00012 -0.00005 1.91201 A5 2.26818 -0.00015 -0.00011 -0.00018 -0.00029 2.26789 A6 1.95035 0.00008 -0.00028 0.00042 0.00013 1.95048 A7 1.78001 0.00017 -0.00074 0.00111 0.00037 1.78039 A8 1.78468 0.00031 -0.00115 0.00175 0.00060 1.78528 A9 1.86371 0.00009 -0.00107 0.00150 0.00043 1.86414 A10 1.89934 -0.00001 -0.00048 0.00046 -0.00002 1.89931 A11 1.93331 -0.00006 0.00030 -0.00044 -0.00014 1.93317 A12 1.92282 -0.00008 0.00033 -0.00039 -0.00006 1.92276 A13 1.91585 0.00000 0.00076 -0.00082 -0.00005 1.91580 A14 1.92778 0.00007 0.00012 -0.00025 -0.00013 1.92764 A15 1.93786 0.00007 -0.00009 0.00028 0.00019 1.93806 A16 1.95787 -0.00000 -0.00031 0.00037 0.00006 1.95793 A17 1.85038 -0.00004 0.00036 -0.00048 -0.00012 1.85025 A18 1.92999 -0.00003 -0.00010 0.00021 0.00010 1.93010 A19 1.90581 0.00001 0.00009 -0.00011 -0.00003 1.90579 A20 1.87866 -0.00001 0.00010 -0.00033 -0.00023 1.87843 A21 1.93314 0.00000 -0.00017 0.00012 -0.00005 1.93309 A22 1.89963 0.00004 0.00012 0.00014 0.00026 1.89990 A23 1.87549 -0.00005 -0.00023 -0.00005 -0.00027 1.87522 A24 1.89842 0.00001 0.00010 0.00004 0.00014 1.89856 A25 1.95640 0.00001 0.00003 -0.00015 -0.00012 1.95627 A26 1.89977 -0.00000 0.00015 -0.00010 0.00005 1.89982 A27 2.14001 0.00015 0.00005 -0.00009 -0.00004 2.13996 A28 2.11337 -0.00013 -0.00003 -0.00001 -0.00004 2.11333 A29 2.02975 -0.00003 -0.00002 0.00011 0.00008 2.02983 A30 1.92717 -0.00005 0.00036 -0.00057 -0.00021 1.92696 A31 1.93234 0.00003 -0.00009 0.00016 0.00006 1.93241 A32 1.92700 0.00002 -0.00000 0.00010 0.00009 1.92709 A33 1.89456 0.00001 -0.00013 0.00018 0.00005 1.89461 A34 1.89186 0.00001 -0.00010 0.00010 -0.00000 1.89185 A35 1.88982 -0.00002 -0.00004 0.00004 0.00001 1.88983 A36 1.98712 -0.00007 0.00025 -0.00034 -0.00009 1.98703 A37 2.11094 0.00006 -0.00012 0.00032 0.00020 2.11115 A38 2.18512 0.00001 -0.00013 0.00002 -0.00011 2.18501 A39 2.07746 0.00010 0.00018 -0.00013 0.00004 2.07750 A40 2.04537 -0.00008 -0.00010 0.00016 0.00006 2.04543 A41 2.16029 -0.00002 -0.00007 -0.00003 -0.00010 2.16019 A42 2.13356 0.00002 0.00005 -0.00006 -0.00002 2.13354 A43 2.05787 -0.00007 0.00039 -0.00050 -0.00011 2.05776 A44 2.09173 0.00004 -0.00044 0.00057 0.00013 2.09186 A45 2.00130 -0.00000 0.00005 -0.00006 -0.00001 2.00129 A46 2.08180 0.00008 -0.00022 0.00026 0.00004 2.08184 A47 2.20009 -0.00008 0.00017 -0.00021 -0.00004 2.20005 A48 2.04534 0.00003 -0.00003 0.00007 0.00004 2.04538 A49 2.11261 0.00000 -0.00005 0.00007 0.00002 2.11263 A50 2.12524 -0.00003 0.00008 -0.00014 -0.00007 2.12517 A51 2.06614 0.00000 -0.00006 0.00005 -0.00001 2.06613 A52 2.12197 0.00001 -0.00012 0.00013 0.00002 2.12199 A53 2.09507 -0.00002 0.00018 -0.00018 -0.00000 2.09507 A54 1.93174 -0.00015 0.00064 -0.00096 -0.00032 1.93143 A55 2.13687 0.00003 0.00002 0.00010 0.00012 2.13699 A56 2.21451 0.00012 -0.00067 0.00086 0.00019 2.21470 A57 1.92802 -0.00005 0.00000 -0.00014 -0.00013 1.92789 A58 2.10421 0.00005 -0.00017 0.00029 0.00012 2.10433 A59 2.25093 0.00000 0.00017 -0.00016 0.00001 2.25094 A60 2.06808 -0.00000 -0.00009 0.00004 -0.00005 2.06804 A61 2.08382 0.00002 -0.00005 0.00009 0.00005 2.08386 A62 2.13129 -0.00001 0.00014 -0.00014 -0.00000 2.13129 A63 2.12159 -0.00011 0.00033 -0.00041 -0.00008 2.12151 A64 2.09192 0.00008 -0.00016 0.00025 0.00009 2.09201 A65 2.06968 0.00003 -0.00017 0.00016 -0.00001 2.06967 A66 2.01606 -0.00029 0.00116 -0.00178 -0.00062 2.01544 A67 2.11521 0.00013 -0.00051 0.00080 0.00030 2.11551 A68 2.15187 0.00016 -0.00065 0.00098 0.00033 2.15220 A69 2.11167 -0.00002 0.00008 -0.00008 0.00001 2.11168 A70 2.09754 0.00000 0.00003 -0.00006 -0.00003 2.09751 A71 2.07397 0.00001 -0.00011 0.00014 0.00002 2.07399 A72 2.11147 -0.00003 0.00012 -0.00018 -0.00006 2.11141 A73 2.07336 0.00002 0.00002 -0.00001 0.00000 2.07336 A74 2.09836 0.00001 -0.00013 0.00020 0.00006 2.09842 A75 2.09256 -0.00000 0.00008 -0.00001 0.00007 2.09264 A76 2.09999 -0.00001 -0.00001 0.00001 -0.00001 2.09998 A77 2.09063 0.00001 -0.00006 0.00000 -0.00006 2.09057 A78 2.09258 -0.00001 0.00007 0.00003 0.00011 2.09268 A79 2.10068 0.00000 -0.00004 0.00002 -0.00003 2.10065 A80 2.08993 0.00001 -0.00003 -0.00005 -0.00008 2.08985 A81 2.08841 0.00003 -0.00019 0.00007 -0.00012 2.08829 A82 2.09710 -0.00001 0.00015 -0.00012 0.00004 2.09714 A83 2.09767 -0.00002 0.00003 0.00005 0.00008 2.09775 A84 3.14241 -0.00002 -0.00099 0.00238 0.00139 3.14379 A85 3.14206 -0.00000 0.00002 -0.00017 -0.00014 3.14192 D1 0.00743 -0.00000 0.00020 -0.00027 -0.00006 0.00737 D2 -3.13028 -0.00003 0.00037 -0.00089 -0.00051 -3.13079 D3 -0.00671 -0.00000 -0.00022 0.00036 0.00014 -0.00658 D4 3.14077 0.00002 -0.00039 0.00099 0.00060 3.14137 D5 -2.87742 0.00002 0.00032 -0.00167 -0.00135 -2.87877 D6 -0.80220 -0.00004 -0.00014 -0.00106 -0.00120 -0.80340 D7 1.32030 -0.00000 -0.00012 -0.00135 -0.00147 1.31884 D8 3.00757 0.00001 0.00012 0.00018 0.00031 3.00787 D9 0.01427 0.00005 0.00053 0.00028 0.00081 0.01508 D10 -1.03188 -0.00002 0.00199 -0.00192 0.00007 -1.03180 D11 1.05443 0.00002 0.00209 -0.00171 0.00039 1.05481 D12 3.10904 0.00000 0.00221 -0.00178 0.00043 3.10947 D13 1.92706 -0.00004 0.00151 -0.00202 -0.00050 1.92656 D14 -2.26982 -0.00000 0.00161 -0.00180 -0.00019 -2.27001 D15 -0.21520 -0.00002 0.00173 -0.00188 -0.00015 -0.21535 D16 -0.02085 -0.00005 -0.00060 -0.00029 -0.00089 -0.02174 D17 3.13208 -0.00002 -0.00005 -0.00074 -0.00079 3.13130 D18 -2.99441 -0.00005 -0.00015 -0.00024 -0.00039 -2.99480 D19 0.15852 -0.00002 0.00040 -0.00068 -0.00028 0.15824 D20 -0.00586 0.00001 -0.00013 0.00009 -0.00003 -0.00590 D21 3.13166 0.00003 -0.00030 0.00074 0.00044 3.13210 D22 0.00051 -0.00001 -0.00005 0.00020 0.00015 0.00066 D23 3.14062 -0.00002 0.00017 -0.00054 -0.00036 3.14026 D24 -0.00365 -0.00002 -0.00032 -0.00016 -0.00049 -0.00413 D25 3.12936 -0.00002 -0.00011 -0.00025 -0.00036 3.12899 D26 0.01712 0.00004 0.00036 0.00019 0.00055 0.01768 D27 -3.13643 0.00000 -0.00022 0.00066 0.00044 -3.13599 D28 -0.00824 -0.00001 -0.00001 -0.00002 -0.00002 -0.00826 D29 -3.14104 -0.00001 -0.00023 0.00007 -0.00015 -3.14119 D30 -0.95454 0.00003 0.00275 0.00040 0.00315 -0.95139 D31 1.21479 0.00004 0.00231 0.00117 0.00348 1.21826 D32 -3.02243 0.00000 0.00248 0.00067 0.00315 -3.01928 D33 -3.01442 0.00004 0.00376 -0.00080 0.00296 -3.01146 D34 -0.84509 0.00005 0.00332 -0.00004 0.00329 -0.84180 D35 1.20088 0.00001 0.00349 -0.00053 0.00297 1.20384 D36 1.14217 0.00001 0.00290 0.00031 0.00321 1.14537 D37 -2.97169 0.00002 0.00246 0.00107 0.00353 -2.96816 D38 -0.92572 -0.00001 0.00263 0.00058 0.00321 -0.92251 D39 1.27474 0.00005 0.00385 -0.00036 0.00349 1.27824 D40 -0.81229 -0.00000 0.00374 -0.00063 0.00311 -0.80918 D41 -2.91389 -0.00001 0.00347 -0.00044 0.00303 -2.91086 D42 -2.97065 0.00010 0.00247 0.00150 0.00396 -2.96668 D43 1.22551 0.00005 0.00235 0.00123 0.00358 1.22909 D44 -0.87609 0.00004 0.00208 0.00142 0.00350 -0.87259 D45 -0.85114 0.00009 0.00372 0.00005 0.00377 -0.84737 D46 -2.93817 0.00004 0.00361 -0.00022 0.00338 -2.93478 D47 1.24342 0.00003 0.00333 -0.00003 0.00331 1.24672 D48 -3.05951 -0.00000 -0.00063 -0.00020 -0.00083 -3.06034 D49 0.07026 0.00000 -0.00081 -0.00005 -0.00086 0.06940 D50 1.16983 -0.00008 0.00004 -0.00128 -0.00124 1.16858 D51 -1.98359 -0.00007 -0.00014 -0.00113 -0.00127 -1.98486 D52 -0.95381 -0.00002 -0.00096 -0.00008 -0.00104 -0.95485 D53 2.17597 -0.00001 -0.00114 0.00006 -0.00107 2.17489 D54 1.11749 0.00001 -0.00173 0.00097 -0.00076 1.11673 D55 -0.98119 0.00001 -0.00173 0.00100 -0.00073 -0.98192 D56 -3.07384 -0.00000 -0.00163 0.00078 -0.00084 -3.07468 D57 -1.06757 -0.00002 -0.00118 0.00012 -0.00106 -1.06863 D58 3.11693 -0.00002 -0.00119 0.00016 -0.00103 3.11590 D59 1.02428 -0.00003 -0.00108 -0.00006 -0.00114 1.02314 D60 -3.13159 0.00001 -0.00129 0.00047 -0.00082 -3.13240 D61 1.05291 0.00001 -0.00130 0.00051 -0.00078 1.05213 D62 -1.03973 -0.00000 -0.00119 0.00029 -0.00090 -1.04063 D63 1.78449 -0.00005 -0.00084 -0.00125 -0.00208 1.78241 D64 -1.35276 -0.00008 -0.00065 -0.00194 -0.00259 -1.35534 D65 -2.32499 0.00002 -0.00126 -0.00044 -0.00171 -2.32670 D66 0.82094 -0.00001 -0.00108 -0.00114 -0.00221 0.81873 D67 -0.24449 0.00000 -0.00116 -0.00067 -0.00182 -0.24631 D68 2.90145 -0.00002 -0.00097 -0.00136 -0.00233 2.89912 D69 -0.00186 -0.00002 -0.00040 0.00008 -0.00032 -0.00218 D70 3.12735 0.00000 -0.00028 0.00014 -0.00014 3.12721 D71 -3.13216 -0.00002 -0.00023 -0.00006 -0.00029 -3.13245 D72 -0.00295 -0.00000 -0.00011 0.00000 -0.00011 -0.00306 D73 -3.12955 -0.00001 0.00051 -0.00053 -0.00002 -3.12956 D74 0.01828 -0.00002 0.00078 -0.00082 -0.00003 0.01825 D75 0.00094 -0.00000 0.00035 -0.00040 -0.00005 0.00089 D76 -3.13442 -0.00001 0.00062 -0.00068 -0.00006 -3.13448 D77 3.13261 0.00003 -0.00005 0.00037 0.00032 3.13292 D78 -0.00688 0.00002 -0.00007 0.00028 0.00022 -0.00667 D79 0.00319 0.00001 -0.00017 0.00031 0.00014 0.00333 D80 -3.13630 -0.00000 -0.00019 0.00022 0.00003 -3.13626 D81 0.00066 0.00001 -0.00029 0.00045 0.00016 0.00082 D82 -3.14040 -0.00000 -0.00000 -0.00007 -0.00008 -3.14048 D83 3.13590 0.00001 -0.00057 0.00074 0.00017 3.13607 D84 -0.00516 0.00000 -0.00028 0.00021 -0.00007 -0.00523 D85 0.00509 0.00000 0.00020 -0.00039 -0.00019 0.00490 D86 3.14015 -0.00002 0.00039 -0.00109 -0.00071 3.13945 D87 -3.13490 0.00002 -0.00004 0.00040 0.00036 -3.13454 D88 0.00016 -0.00001 0.00015 -0.00030 -0.00016 0.00001 D89 -3.10378 -0.00004 -0.00180 -0.00124 -0.00304 -3.10682 D90 0.03725 -0.00004 -0.00173 -0.00130 -0.00304 0.03422 D91 0.03615 -0.00005 -0.00155 -0.00206 -0.00361 0.03253 D92 -3.10601 -0.00005 -0.00148 -0.00213 -0.00361 -3.10962 D93 3.14112 0.00001 -0.00019 0.00037 0.00018 3.14129 D94 -0.00140 -0.00000 0.00024 -0.00025 -0.00001 -0.00142 D95 -0.00260 0.00001 -0.00018 0.00046 0.00028 -0.00232 D96 3.13807 0.00000 0.00025 -0.00016 0.00009 3.13816 D97 3.14023 -0.00001 0.00042 -0.00074 -0.00032 3.13991 D98 -0.00042 -0.00000 -0.00002 -0.00011 -0.00013 -0.00055 D99 -0.00189 -0.00000 0.00013 -0.00022 -0.00009 -0.00197 D100 3.14064 0.00000 -0.00030 0.00041 0.00010 3.14074 D101 -3.14099 -0.00001 0.00002 -0.00021 -0.00019 -3.14118 D102 0.00378 -0.00001 -0.00011 -0.00029 -0.00040 0.00338 D103 0.00116 -0.00001 -0.00005 -0.00015 -0.00019 0.00096 D104 -3.13726 -0.00001 -0.00018 -0.00023 -0.00041 -3.13766 D105 -3.14158 0.00001 -0.00005 0.00020 0.00015 -3.14143 D106 0.00048 0.00000 -0.00003 0.00019 0.00015 0.00063 D107 -0.00053 0.00000 0.00002 0.00014 0.00016 -0.00037 D108 3.14152 0.00000 0.00003 0.00012 0.00016 -3.14151 D109 -0.00099 0.00000 0.00004 0.00005 0.00010 -0.00090 D110 -3.14080 0.00000 -0.00004 0.00004 -0.00000 -3.14081 D111 3.13746 0.00001 0.00017 0.00013 0.00030 3.13776 D112 -0.00235 0.00001 0.00009 0.00012 0.00021 -0.00214 D113 -0.00024 -0.00000 0.00000 -0.00003 -0.00003 -0.00026 D114 -3.14152 -0.00000 0.00003 -0.00011 -0.00008 3.14158 D115 3.14088 0.00000 -0.00001 -0.00002 -0.00002 3.14086 D116 -0.00040 -0.00000 0.00002 -0.00010 -0.00008 -0.00048 D117 0.00020 0.00000 -0.00002 0.00006 0.00004 0.00024 D118 -3.14049 0.00000 -0.00008 0.00006 -0.00002 -3.14051 D119 3.14002 0.00000 0.00007 0.00007 0.00014 3.14016 D120 -0.00067 0.00000 0.00000 0.00007 0.00008 -0.00059 D121 0.00041 -0.00000 -0.00001 -0.00007 -0.00008 0.00034 D122 3.14110 -0.00000 0.00006 -0.00007 -0.00002 3.14109 D123 -3.14149 0.00000 -0.00003 0.00001 -0.00002 -3.14151 D124 -0.00080 0.00000 0.00003 0.00001 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.031918 0.000006 NO RMS Displacement 0.005816 0.000004 NO Predicted change in Energy=-2.569158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761678 -1.448333 2.596397 2 9 0 -3.558689 -1.054085 1.719811 3 9 0 -6.948907 -0.999389 -1.516960 4 8 0 -0.807363 0.388623 -1.197790 5 7 0 -2.255786 1.999941 0.854109 6 7 0 1.600405 -1.023278 0.200751 7 7 0 -2.029482 2.784935 -0.234593 8 7 0 -3.928864 3.423369 0.830374 9 7 0 8.788696 0.598709 -1.738325 10 6 0 -1.524149 -0.149509 -0.106325 11 6 0 -0.842498 -1.502501 0.257198 12 6 0 -1.429996 0.831595 1.084618 13 6 0 -2.986009 -0.392010 -0.484418 14 6 0 -0.760497 -2.418464 -0.959127 15 6 0 0.517061 -1.307327 0.863731 16 6 0 -3.938144 -0.829981 0.436526 17 6 0 -3.440806 -0.168541 -1.785755 18 6 0 2.689984 -0.893366 1.034272 19 6 0 -5.270987 -1.041457 0.124389 20 6 0 -4.767880 -0.367741 -2.152679 21 6 0 -3.393672 2.386446 1.459161 22 6 0 2.417925 -1.086931 2.369908 23 6 0 -5.661077 -0.802140 -1.185201 24 6 0 3.997816 -0.575545 0.458705 25 6 0 -3.062207 3.618605 -0.193562 26 6 0 5.147655 -0.472917 1.258807 27 6 0 4.120872 -0.366496 -0.924077 28 6 0 6.377951 -0.171436 0.702552 29 6 0 5.346739 -0.064844 -1.492894 30 6 0 6.488403 0.035703 -0.682520 31 6 0 7.751743 0.344873 -1.260814 32 1 0 -1.480830 -1.968162 1.016472 33 1 0 -0.389776 1.150485 1.196738 34 1 0 -1.761569 0.375965 2.018542 35 1 0 -0.121003 -1.977350 -1.725094 36 1 0 -1.752793 -2.582947 -1.386944 37 1 0 -0.343450 -3.388085 -0.678426 38 1 0 -1.066501 1.324694 -1.271190 39 1 0 -2.720619 0.166078 -2.524725 40 1 0 -5.973981 -1.377617 0.876125 41 1 0 -5.108998 -0.191944 -3.166092 42 1 0 -3.776071 1.895501 2.343515 43 1 0 3.091314 -1.042829 3.214061 44 1 0 -3.181579 4.399273 -0.931744 45 1 0 5.082819 -0.633121 2.330454 46 1 0 3.235225 -0.444819 -1.545090 47 1 0 7.259100 -0.095572 1.330618 48 1 0 5.430393 0.094760 -2.562708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425992 0.000000 3 F 8.750679 4.687564 0.000000 4 O 4.498016 4.261877 6.304523 0.000000 5 N 4.902168 3.431336 6.053374 2.984052 0.000000 6 N 2.573568 5.378173 8.720197 3.121975 4.943374 7 N 5.807378 4.571240 6.337690 2.857207 1.361140 8 N 6.989528 4.579926 5.847344 4.802802 2.196793 9 N 9.349503 12.928587 15.820085 9.613567 11.430868 10 C 3.770498 2.879650 5.669232 1.412325 2.465332 11 C 2.836929 3.117372 6.378792 2.386330 3.823714 12 C 3.505280 2.913862 6.370171 2.406924 1.449171 13 C 4.965118 2.371693 4.140001 2.421732 2.836602 14 C 3.987470 4.107082 6.373490 2.817604 5.004600 15 C 1.755520 4.172378 7.842397 2.979968 4.315877 16 C 5.209197 1.356846 3.592979 3.736010 3.318609 17 C 6.204998 3.617607 3.615154 2.755205 3.616002 18 C 2.542948 6.288220 9.971372 4.342468 5.732742 19 C 6.532184 2.340405 2.347597 4.870034 4.344426 20 C 7.368678 4.114534 2.357965 4.143621 4.577915 21 C 5.767649 3.454334 5.741156 4.211850 1.345459 22 C 1.710281 6.011956 10.141644 5.030726 5.802585 23 C 7.481299 3.594803 1.344424 4.997661 4.858647 24 C 3.975433 7.675946 11.131650 5.173329 6.774733 25 C 6.933963 5.073611 6.179295 4.065167 2.089977 26 C 4.688003 8.737889 12.422113 6.499181 7.815993 27 C 4.984806 8.150986 11.103696 4.993257 7.030202 28 C 6.062972 10.027497 13.535763 7.453435 8.903890 29 C 6.297549 9.518756 12.331134 6.177838 8.220106 30 C 6.763803 10.387632 13.502926 7.322449 9.092871 31 C 8.182583 11.779944 14.764205 8.559449 10.361602 32 H 2.791993 2.376493 6.103824 3.303172 4.046327 33 H 3.168398 3.895605 7.416759 2.547268 2.078693 34 H 3.166821 2.316014 6.426496 3.354916 2.058508 35 H 4.442327 4.953532 6.900725 2.519319 5.198888 36 H 4.845299 3.905203 5.433614 3.124075 5.126225 37 H 3.963383 4.640782 7.073971 3.840374 5.919165 38 H 5.098054 4.562420 6.329650 0.974049 2.527302 39 H 6.399891 4.495246 4.500258 2.338981 3.872421 40 H 6.952226 2.578782 2.611588 5.840776 5.023281 41 H 8.321636 5.197960 2.599398 4.766061 5.395108 42 H 5.642371 3.022634 5.774993 4.860530 2.130846 43 H 2.444001 6.815823 11.099121 6.059139 6.589332 44 H 7.886162 6.075531 6.609145 4.668298 3.131000 45 H 4.405400 8.673278 12.637214 6.941664 7.935221 46 H 4.927208 7.562278 10.199259 4.142192 6.471801 47 H 6.756379 10.867142 14.518714 8.467297 9.754553 48 H 7.127018 10.023143 12.471480 6.392100 8.624482 6 7 8 9 10 6 N 0.000000 7 N 5.279024 0.000000 8 N 7.123336 2.269230 0.000000 9 N 7.619868 11.138841 13.278300 0.000000 10 C 3.258927 2.980398 4.407439 10.467952 0.000000 11 C 2.490104 4.475812 5.841095 10.057688 1.558007 12 C 3.661299 2.432126 3.609193 10.604005 1.545890 13 C 4.680081 3.327211 4.144246 11.882655 1.529312 14 C 2.977536 5.404686 6.882433 10.044778 2.541376 15 C 1.301484 4.943461 6.492061 8.878267 2.539309 16 C 5.546935 4.142584 4.271556 12.990135 2.566145 17 C 5.485489 3.622286 4.470364 12.253638 2.548415 18 C 1.377976 6.116639 7.904741 6.863517 4.428680 19 C 6.871841 5.027673 4.715335 14.277064 3.858445 20 C 6.820808 4.595349 4.896434 13.597297 3.841481 21 C 6.176620 2.211020 1.325523 12.721243 3.518086 22 C 2.318972 6.446254 7.936920 7.765674 4.748730 23 C 7.395870 5.192229 4.991797 14.528051 4.324821 24 C 2.452464 6.935547 8.886040 5.399847 5.567123 25 C 6.591094 1.327860 1.355602 12.326799 4.070862 26 C 3.742374 8.022166 9.886749 4.836151 6.817709 27 C 2.837138 6.945053 9.068596 4.835618 5.708070 28 C 4.878768 8.961210 10.916473 3.516062 7.943421 29 C 4.221617 8.007071 10.178508 3.513916 7.009910 30 C 5.078793 8.961768 11.058236 2.592884 8.035378 31 C 6.468923 10.133084 12.259151 1.169496 9.360525 32 H 3.324488 4.945514 5.924197 10.938048 2.137767 33 H 3.110958 2.721906 4.222010 9.652119 2.162119 34 H 4.070026 3.309310 3.923721 11.201418 2.201716 35 H 2.753612 5.342588 7.085055 9.274643 2.816068 36 H 4.024585 5.497147 6.762220 11.016778 2.759327 37 H 3.184939 6.414504 7.843952 10.020679 3.494241 38 H 3.846034 2.033265 4.124819 9.892936 1.933812 39 H 5.245383 3.546940 4.829751 11.544260 2.716577 40 H 7.612688 5.841199 5.218627 15.122098 4.719583 41 H 7.552671 5.190271 5.516788 13.993197 4.713291 42 H 6.482068 3.238566 2.155765 13.274655 3.905757 43 H 3.362028 7.264127 8.655160 7.725344 5.755474 44 H 7.318059 2.102246 2.148461 12.585005 4.911192 45 H 4.100617 8.297433 9.995788 5.639672 7.058597 46 H 2.460733 6.313941 8.481148 5.653967 4.980852 47 H 5.844490 9.850125 11.738984 3.498585 8.900179 48 H 4.853402 8.264798 10.497063 3.494535 7.379643 11 12 13 14 15 11 C 0.000000 12 C 2.545149 0.000000 13 C 2.525436 2.525917 0.000000 14 C 1.524847 3.897179 3.047092 0.000000 15 C 1.501457 2.900830 3.863523 2.487888 0.000000 16 C 3.172927 3.077607 1.395176 3.816879 4.501024 17 C 3.564311 3.644539 1.396517 3.595765 4.897072 18 C 3.667877 4.466796 5.897006 4.266777 2.218568 19 C 4.454404 4.379906 2.452254 4.838871 5.841131 20 C 4.743818 4.802079 2.441055 4.657161 6.157284 21 C 4.803865 2.532562 3.415187 5.989065 5.412239 22 C 3.907249 4.487673 6.150820 4.791432 2.435247 23 C 5.078359 5.071806 2.795585 5.165201 6.528608 24 C 4.932392 5.642070 7.049608 5.296049 3.579833 25 C 5.599645 3.473512 4.021870 6.506164 6.180117 26 C 6.159967 6.708025 8.318767 6.603836 4.721730 27 C 5.226945 6.023489 7.120513 5.295239 4.131449 28 C 7.355607 7.881376 9.441467 7.666012 5.972123 29 C 6.590625 7.305568 8.399926 6.566792 5.515726 30 C 7.549255 8.152133 9.486131 7.658068 6.312809 31 C 8.920657 9.489062 10.790973 8.954623 7.719072 32 H 1.095813 2.801047 2.646222 2.150499 2.109882 33 H 2.850619 1.093764 3.456299 4.185999 2.640850 34 H 2.734165 1.090758 2.890302 4.204461 3.059283 35 H 2.162295 4.183075 3.501549 1.090981 2.749194 36 H 2.167765 4.227519 2.671251 1.093039 3.441654 37 H 2.163300 4.700490 3.999653 1.092193 2.729153 38 H 3.221674 2.434155 2.692693 3.768588 3.740735 39 H 3.748411 3.890498 2.131841 3.601809 4.912751 40 H 5.170182 5.056865 3.427896 5.624227 6.491434 41 H 5.624900 5.714124 3.426147 5.360741 7.009714 42 H 4.950252 2.867191 3.722111 6.213810 5.556875 43 H 4.942592 5.337625 7.143960 5.843314 3.495825 44 H 6.458779 4.456690 4.816092 7.234910 7.033417 45 H 6.337475 6.790748 8.549130 6.939246 4.842724 46 H 4.582003 5.505350 6.311225 4.494932 3.732928 47 H 8.292622 8.741885 10.408866 8.657523 6.865962 48 H 7.060614 7.804540 8.682860 6.871308 6.152004 16 17 18 19 20 16 C 0.000000 17 C 2.371367 0.000000 18 C 6.655329 6.787084 0.000000 19 C 1.385143 2.785713 8.014168 0.000000 20 C 2.757917 1.391201 8.127280 2.427354 0.000000 21 C 3.418718 4.130334 6.924491 4.129946 4.745459 22 C 6.648579 7.241388 1.376738 8.010230 8.520963 23 C 2.366278 2.385732 8.641447 1.387252 1.386549 24 C 7.940069 7.780511 1.463800 9.286525 9.148767 25 C 4.577575 4.125639 7.413040 5.166816 4.757984 26 C 9.129918 9.117218 2.503466 10.495630 10.486522 27 C 8.186196 7.613189 2.481967 9.474274 8.973259 28 C 10.340516 10.129149 3.772574 11.695681 11.507407 29 C 9.514050 8.793035 3.759171 10.784502 10.140640 30 C 10.522099 9.992399 4.270659 11.836158 11.359051 31 C 11.870750 11.216608 5.694037 13.169366 12.571563 32 H 2.769510 3.864275 4.307110 4.002485 4.838343 33 H 4.134136 4.465857 3.699817 5.457176 5.717639 34 H 2.948654 4.193925 4.732474 4.232366 5.195199 35 H 4.534272 3.781079 4.085434 5.551470 4.936308 36 H 3.342707 2.972843 5.334346 4.127712 3.818931 37 H 4.550696 4.602744 4.284703 5.516502 5.556211 38 H 3.975582 2.851640 4.934180 5.022352 4.164320 39 H 3.353133 1.084764 6.562279 3.870441 2.148175 40 H 2.153551 3.868391 8.678929 1.082733 3.412943 41 H 3.841463 2.165350 8.885897 3.402231 1.083638 42 H 3.330335 4.628558 7.162526 3.973037 5.130469 43 H 7.561302 8.272311 2.221461 8.914828 9.540680 44 H 5.457990 4.654187 8.145705 5.923056 5.170247 45 H 9.219734 9.476877 2.733765 10.594091 10.826134 46 H 7.452004 6.686077 2.674245 8.689003 8.026505 47 H 11.256866 11.144734 4.647700 12.623501 12.524204 48 H 9.880285 8.909048 4.628660 11.091934 10.216986 21 22 23 24 25 21 C 0.000000 22 C 6.831433 0.000000 23 C 4.722378 8.831205 0.000000 24 C 8.025485 2.531851 9.800407 0.000000 25 C 2.087960 7.664548 5.223070 8.237735 0.000000 26 C 9.009461 3.010480 11.086490 1.404574 9.287184 27 C 8.350263 3.777485 9.795126 1.403898 8.246897 28 C 10.129158 4.393178 12.202442 2.426480 10.211954 29 C 9.545588 4.954176 11.036770 2.426757 9.271809 30 C 10.381147 5.210222 12.188706 2.806964 10.212269 31 C 11.652749 6.609222 13.461987 4.230353 11.348915 32 H 4.776772 4.220029 4.866358 5.680321 5.931012 33 H 3.258813 3.776975 6.105161 4.772299 3.894412 34 H 2.649284 4.442036 5.182477 6.042266 4.135189 35 H 6.316056 4.899800 5.689027 4.868131 6.504690 36 H 5.957153 5.809207 4.299611 6.364400 6.449650 37 H 6.871560 4.713050 5.934736 5.296228 7.531297 38 H 3.741371 5.587017 5.063689 5.678975 3.225857 39 H 4.610247 7.206393 3.373138 7.388385 4.179826 40 H 4.600662 8.528773 2.162902 10.012706 5.880892 41 H 5.566273 9.386312 2.145008 9.809198 5.248388 42 H 1.081360 6.874677 4.825179 8.372091 3.148881 43 H 7.542854 1.080737 9.798765 2.938042 8.438406 44 H 3.132552 8.506103 5.767742 8.844540 1.081020 45 H 9.040345 2.703546 11.305738 2.164253 9.528341 46 H 7.809216 4.050616 8.910745 2.147982 7.615490 47 H 10.938853 5.049742 13.181789 3.409778 11.074639 48 H 9.964506 5.899326 11.212612 3.410355 9.494977 26 27 28 29 30 26 C 0.000000 27 C 2.414662 0.000000 28 C 1.383451 2.788974 0.000000 29 C 2.788910 1.384665 2.427909 0.000000 30 C 2.413514 2.413570 1.404823 1.403643 0.000000 31 C 3.714639 3.715193 2.451262 2.450668 1.423389 32 H 6.799360 6.140857 8.067664 7.518992 8.391110 33 H 5.770826 5.210090 6.913307 6.451260 7.216904 34 H 7.002512 6.619167 8.263368 7.940563 8.687552 35 H 6.239050 4.607600 7.168765 5.797224 6.987389 36 H 7.685598 6.294986 8.734436 7.533620 8.675878 37 H 6.511783 5.396342 7.578335 6.639694 7.641764 38 H 6.946081 5.467125 7.845631 6.565792 7.686652 39 H 8.754038 7.046397 9.659876 8.136355 9.392381 40 H 11.164933 10.303841 12.411898 11.640203 12.638745 41 H 11.173971 9.499874 12.120925 10.589532 11.862532 42 H 9.296176 8.840560 10.491385 10.088937 10.861638 43 H 2.894194 4.317593 4.227173 5.310257 5.280795 44 H 9.895095 8.720000 10.721330 9.642377 10.611853 45 H 1.085494 3.404175 2.130865 3.874350 3.391313 46 H 3.394115 1.084510 3.873417 2.146066 3.399721 47 H 2.146100 3.873697 1.084734 3.410321 2.159613 48 H 3.873780 2.147722 3.410373 1.084883 2.158236 31 32 33 34 35 31 C 0.000000 32 H 9.786550 0.000000 33 H 8.542418 3.308905 0.000000 34 H 10.062716 2.564739 1.776811 0.000000 35 H 8.221217 3.060294 4.288671 4.716393 0.000000 36 H 9.946067 2.495663 4.740437 4.511383 1.773086 37 H 8.933437 2.486462 4.910906 4.842806 1.770641 38 H 8.872519 4.030877 2.564952 3.493644 3.464606 39 H 10.549873 4.316495 4.500131 4.648129 3.462903 40 H 13.997463 4.533966 6.138195 4.703678 6.432991 41 H 13.012183 5.814842 6.565627 6.197438 5.490378 42 H 12.177280 4.685837 3.652005 2.544174 6.701648 43 H 6.608315 5.156562 4.582380 5.195451 5.965531 44 H 11.665504 6.872578 4.783224 5.187257 7.117433 45 H 4.580048 6.825714 5.866503 6.925401 6.733067 46 H 4.593840 5.578830 4.816975 6.192019 3.693957 47 H 2.674361 8.943806 7.750864 9.059142 8.206363 48 H 2.673228 8.051781 7.008734 8.531778 5.984416 36 37 38 39 40 36 H 0.000000 37 H 1.771015 0.000000 38 H 3.969138 4.804629 0.000000 39 H 3.128637 4.657448 2.376941 0.000000 40 H 4.938899 6.177498 5.999734 4.953093 0.000000 41 H 4.488471 6.254138 4.715148 2.498776 4.300410 42 H 6.169804 6.987939 4.553426 5.273011 4.206821 43 H 6.856135 5.696427 6.558207 8.256736 9.367902 44 H 7.141431 8.292291 3.747240 4.546429 6.666210 45 H 8.021625 6.788783 7.390468 9.225244 11.176859 46 H 5.429266 4.713897 4.659511 6.066709 9.567751 47 H 9.735831 8.525003 8.837545 10.701726 13.302806 48 H 7.755688 7.001284 6.737239 8.151413 12.002216 41 42 43 44 45 41 H 0.000000 42 H 6.040686 0.000000 43 H 10.424753 7.520147 0.000000 44 H 5.457703 4.165288 9.281884 0.000000 45 H 11.587915 9.212710 2.216916 10.211131 0.000000 46 H 8.503978 8.352043 4.798734 8.063299 4.297546 47 H 13.160530 11.259012 4.670664 11.590069 2.454554 48 H 10.560541 10.586438 6.335334 9.764985 4.959199 46 47 48 46 H 0.000000 47 H 4.958149 0.000000 48 H 2.479003 4.305622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931220 0.0606321 0.0594025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7390823792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000393 -0.000145 0.000560 Rot= 1.000000 0.000043 -0.000009 0.000047 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2743 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1467 488. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29002209 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006011 -0.000015241 0.000045903 2 9 -0.000025159 0.000002866 0.000078208 3 9 0.000124135 0.000025038 0.000033942 4 8 -0.000011708 0.000059395 0.000063492 5 7 0.000104728 -0.000046370 -0.000046171 6 7 -0.000092853 -0.000003872 0.000048450 7 7 0.000033422 -0.000012088 -0.000008801 8 7 0.000095233 -0.000091897 0.000034691 9 7 0.000027622 -0.000004259 0.000061888 10 6 0.000019604 0.000103094 -0.000057673 11 6 0.000034212 -0.000103267 0.000024316 12 6 -0.000043943 0.000063838 0.000053759 13 6 -0.000040234 -0.000035395 0.000016060 14 6 -0.000010729 -0.000056225 -0.000052347 15 6 0.000007967 0.000021130 -0.000062972 16 6 -0.000091715 -0.000017566 -0.000105267 17 6 -0.000084467 0.000007720 -0.000094273 18 6 -0.000022217 -0.000025411 0.000043172 19 6 0.000106736 0.000006553 0.000088244 20 6 0.000066966 0.000004834 0.000019344 21 6 -0.000162008 0.000046197 0.000085392 22 6 0.000057345 0.000016968 -0.000029835 23 6 -0.000180954 -0.000021189 -0.000090858 24 6 0.000054676 -0.000005458 0.000066504 25 6 -0.000016129 0.000045988 -0.000042678 26 6 0.000041525 0.000021004 0.000041011 27 6 0.000061737 0.000009491 -0.000191673 28 6 -0.000037155 -0.000026860 0.000083050 29 6 -0.000059223 -0.000006371 -0.000000719 30 6 0.000037443 0.000004678 0.000022948 31 6 -0.000110368 0.000002007 -0.000105373 32 1 0.000020221 0.000027797 -0.000019621 33 1 0.000002938 0.000001925 -0.000001694 34 1 0.000037955 0.000019414 -0.000017195 35 1 0.000010909 0.000012932 0.000005209 36 1 0.000021997 0.000002752 0.000010044 37 1 -0.000008130 0.000017025 -0.000006559 38 1 -0.000011417 -0.000023159 0.000003426 39 1 0.000012670 0.000012410 0.000030568 40 1 -0.000019874 -0.000003771 -0.000002163 41 1 -0.000017345 0.000001873 -0.000017412 42 1 0.000016112 -0.000036010 -0.000010021 43 1 0.000017205 -0.000024462 -0.000000095 44 1 0.000010443 -0.000005572 0.000001893 45 1 -0.000003364 0.000017210 -0.000001143 46 1 0.000035222 0.000010013 0.000009805 47 1 0.000001009 -0.000003951 0.000022341 48 1 -0.000005030 0.000004239 -0.000029115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191673 RMS 0.000051807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155803 RMS 0.000034316 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= -2.51D-06 DEPred=-2.57D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2408D-02 Trust test= 9.77D-01 RLast= 1.75D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00303 0.00348 0.00475 0.00662 0.00883 Eigenvalues --- 0.00971 0.01088 0.01286 0.01498 0.01615 Eigenvalues --- 0.01679 0.01706 0.01760 0.01801 0.01947 Eigenvalues --- 0.02040 0.02044 0.02120 0.02127 0.02144 Eigenvalues --- 0.02165 0.02170 0.02173 0.02190 0.02206 Eigenvalues --- 0.02213 0.02221 0.02232 0.02248 0.02259 Eigenvalues --- 0.02262 0.02273 0.02360 0.02458 0.02492 Eigenvalues --- 0.02549 0.02822 0.03543 0.03917 0.04963 Eigenvalues --- 0.05008 0.05415 0.05561 0.05642 0.05680 Eigenvalues --- 0.05949 0.06683 0.07378 0.09292 0.12770 Eigenvalues --- 0.14890 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16018 0.16137 0.16157 0.16943 Eigenvalues --- 0.17364 0.18840 0.19686 0.21949 0.22282 Eigenvalues --- 0.22388 0.22707 0.23316 0.23555 0.23777 Eigenvalues --- 0.24201 0.24465 0.24736 0.24878 0.24946 Eigenvalues --- 0.24999 0.25000 0.25178 0.25441 0.27113 Eigenvalues --- 0.27692 0.27989 0.28488 0.29258 0.29488 Eigenvalues --- 0.30291 0.32309 0.33077 0.33219 0.34310 Eigenvalues --- 0.34330 0.34516 0.34580 0.34834 0.35213 Eigenvalues --- 0.35327 0.35377 0.35384 0.35469 0.35525 Eigenvalues --- 0.35609 0.35679 0.35808 0.35904 0.36128 Eigenvalues --- 0.36528 0.39416 0.41410 0.41904 0.42216 Eigenvalues --- 0.42899 0.42993 0.44583 0.45072 0.45985 Eigenvalues --- 0.46548 0.46695 0.46929 0.47059 0.47493 Eigenvalues --- 0.47724 0.48091 0.48446 0.50206 0.51078 Eigenvalues --- 0.52321 0.52934 0.54651 0.55810 0.59035 Eigenvalues --- 0.61522 0.64257 1.22156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.17934609D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17326 -0.38544 -0.47068 -0.30689 0.03717 RFO-DIIS coefs: -0.02541 -0.02201 Iteration 1 RMS(Cart)= 0.00813061 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31745 0.00005 -0.00088 0.00046 -0.00042 3.31703 R2 3.23196 0.00004 0.00023 0.00014 0.00037 3.23233 R3 2.56407 0.00007 -0.00020 0.00024 0.00004 2.56411 R4 2.54059 -0.00013 0.00023 -0.00038 -0.00015 2.54044 R5 2.66891 -0.00005 0.00047 -0.00034 0.00013 2.66904 R6 1.84069 -0.00002 0.00004 -0.00006 -0.00002 1.84066 R7 2.57218 0.00001 0.00022 -0.00008 0.00014 2.57232 R8 2.73854 -0.00012 0.00027 -0.00046 -0.00020 2.73834 R9 2.54255 0.00006 -0.00036 0.00028 -0.00008 2.54246 R10 2.45945 -0.00005 0.00009 -0.00018 -0.00008 2.45936 R11 2.60400 0.00004 -0.00027 0.00008 -0.00018 2.60381 R12 2.50929 0.00000 0.00003 0.00002 0.00005 2.50934 R13 2.50488 -0.00007 0.00016 -0.00027 -0.00010 2.50477 R14 2.56172 0.00004 -0.00017 0.00008 -0.00009 2.56163 R15 2.21003 -0.00000 -0.00013 0.00001 -0.00012 2.20991 R16 2.94421 0.00012 -0.00038 0.00054 0.00016 2.94436 R17 2.92131 0.00002 -0.00004 0.00007 0.00004 2.92134 R18 2.88998 0.00016 -0.00054 0.00077 0.00023 2.89022 R19 2.88154 0.00004 -0.00006 0.00017 0.00012 2.88166 R20 2.83734 0.00002 0.00014 -0.00001 0.00013 2.83747 R21 2.07079 -0.00004 0.00032 -0.00013 0.00019 2.07098 R22 2.06692 0.00000 0.00000 0.00003 0.00003 2.06695 R23 2.06123 -0.00004 0.00021 -0.00020 0.00001 2.06124 R24 2.63650 0.00006 0.00002 0.00017 0.00019 2.63669 R25 2.63903 0.00007 -0.00045 0.00026 -0.00019 2.63885 R26 2.06165 0.00000 -0.00015 0.00005 -0.00010 2.06156 R27 2.06554 -0.00003 0.00009 -0.00011 -0.00002 2.06553 R28 2.06395 -0.00002 0.00006 -0.00007 -0.00001 2.06394 R29 2.61754 -0.00006 0.00006 -0.00015 -0.00009 2.61746 R30 2.62899 -0.00003 0.00022 -0.00013 0.00010 2.62908 R31 2.04991 -0.00001 0.00006 -0.00003 0.00003 2.04994 R32 2.60166 -0.00003 0.00008 -0.00009 -0.00001 2.60165 R33 2.76618 0.00005 0.00003 0.00015 0.00018 2.76636 R34 2.62153 0.00006 -0.00005 0.00014 0.00010 2.62162 R35 2.04607 0.00001 -0.00003 0.00005 0.00002 2.04609 R36 2.62020 0.00001 -0.00019 0.00006 -0.00013 2.62006 R37 2.04778 0.00002 -0.00007 0.00008 0.00001 2.04779 R38 2.04347 -0.00000 0.00016 -0.00003 0.00012 2.04360 R39 2.04230 0.00001 -0.00000 0.00003 0.00003 2.04233 R40 2.65426 0.00001 -0.00016 0.00004 -0.00012 2.65414 R41 2.65298 0.00015 -0.00027 0.00039 0.00012 2.65310 R42 2.04283 -0.00000 0.00013 -0.00005 0.00008 2.04291 R43 2.61434 -0.00007 -0.00001 -0.00014 -0.00015 2.61419 R44 2.05129 -0.00000 0.00018 -0.00003 0.00015 2.05143 R45 2.61664 -0.00009 0.00017 -0.00023 -0.00006 2.61658 R46 2.04943 -0.00003 0.00008 -0.00011 -0.00003 2.04939 R47 2.65473 0.00008 -0.00019 0.00021 0.00002 2.65475 R48 2.04985 0.00001 0.00007 0.00004 0.00010 2.04995 R49 2.65250 0.00002 -0.00014 0.00006 -0.00009 2.65241 R50 2.05013 0.00003 0.00003 0.00009 0.00012 2.05025 R51 2.68982 -0.00006 0.00032 -0.00017 0.00014 2.68996 A1 1.55806 0.00000 0.00018 -0.00006 0.00012 1.55817 A2 1.86438 -0.00002 0.00006 -0.00021 -0.00015 1.86423 A3 2.09145 -0.00002 0.00048 -0.00031 0.00017 2.09161 A4 1.91201 0.00005 -0.00012 0.00026 0.00014 1.91215 A5 2.26789 -0.00003 -0.00046 -0.00002 -0.00048 2.26741 A6 1.95048 0.00003 0.00007 0.00015 0.00022 1.95070 A7 1.78039 -0.00002 0.00045 -0.00030 0.00014 1.78053 A8 1.78528 0.00007 0.00059 0.00003 0.00062 1.78590 A9 1.86414 0.00003 0.00039 -0.00002 0.00037 1.86451 A10 1.89931 -0.00004 0.00020 -0.00082 -0.00062 1.89870 A11 1.93317 -0.00001 0.00007 -0.00027 -0.00020 1.93297 A12 1.92276 -0.00002 0.00042 -0.00022 0.00020 1.92296 A13 1.91580 -0.00001 -0.00013 0.00021 0.00008 1.91588 A14 1.92764 0.00005 -0.00090 0.00106 0.00016 1.92780 A15 1.93806 0.00003 -0.00013 0.00024 0.00011 1.93817 A16 1.95793 -0.00000 0.00016 -0.00017 -0.00001 1.95792 A17 1.85025 -0.00002 0.00015 -0.00027 -0.00012 1.85013 A18 1.93010 -0.00002 0.00023 -0.00021 0.00003 1.93012 A19 1.90579 0.00001 -0.00027 0.00038 0.00010 1.90589 A20 1.87843 0.00001 -0.00016 0.00004 -0.00012 1.87831 A21 1.93309 -0.00006 -0.00001 -0.00035 -0.00036 1.93273 A22 1.89990 0.00001 0.00050 -0.00027 0.00023 1.90013 A23 1.87522 0.00003 -0.00060 0.00051 -0.00009 1.87513 A24 1.89856 0.00002 0.00035 -0.00023 0.00012 1.89868 A25 1.95627 0.00002 -0.00043 0.00046 0.00004 1.95631 A26 1.89982 -0.00002 0.00022 -0.00014 0.00007 1.89989 A27 2.13996 0.00008 -0.00077 0.00083 0.00006 2.14002 A28 2.11333 -0.00004 0.00040 -0.00053 -0.00013 2.11320 A29 2.02983 -0.00004 0.00036 -0.00029 0.00007 2.02990 A30 1.92696 -0.00002 -0.00023 -0.00018 -0.00041 1.92655 A31 1.93241 0.00000 -0.00005 0.00007 0.00002 1.93243 A32 1.92709 -0.00000 0.00020 -0.00004 0.00016 1.92725 A33 1.89461 0.00001 0.00002 0.00013 0.00015 1.89476 A34 1.89185 0.00001 0.00000 0.00002 0.00002 1.89188 A35 1.88983 -0.00000 0.00005 0.00002 0.00007 1.88990 A36 1.98703 -0.00003 0.00003 -0.00012 -0.00009 1.98693 A37 2.11115 0.00006 0.00038 0.00019 0.00057 2.11171 A38 2.18501 -0.00003 -0.00041 -0.00006 -0.00047 2.18453 A39 2.07750 0.00004 -0.00021 0.00036 0.00015 2.07765 A40 2.04543 -0.00006 0.00050 -0.00049 0.00001 2.04544 A41 2.16019 0.00002 -0.00029 0.00013 -0.00016 2.16003 A42 2.13354 0.00002 -0.00015 0.00017 0.00003 2.13357 A43 2.05776 -0.00004 0.00014 -0.00041 -0.00027 2.05749 A44 2.09186 0.00002 -0.00000 0.00024 0.00024 2.09211 A45 2.00129 -0.00000 -0.00001 -0.00002 -0.00003 2.00126 A46 2.08184 0.00007 -0.00017 0.00025 0.00008 2.08192 A47 2.20005 -0.00006 0.00018 -0.00023 -0.00005 2.20000 A48 2.04538 0.00002 0.00001 0.00010 0.00011 2.04549 A49 2.11263 0.00001 0.00000 0.00008 0.00008 2.11271 A50 2.12517 -0.00002 -0.00001 -0.00018 -0.00019 2.12498 A51 2.06613 0.00000 -0.00006 0.00005 -0.00001 2.06611 A52 2.12199 0.00001 -0.00007 0.00012 0.00005 2.12204 A53 2.09507 -0.00001 0.00013 -0.00017 -0.00004 2.09503 A54 1.93143 -0.00007 -0.00023 -0.00019 -0.00043 1.93100 A55 2.13699 -0.00000 0.00033 -0.00017 0.00016 2.13715 A56 2.21470 0.00007 -0.00008 0.00036 0.00028 2.21498 A57 1.92789 -0.00001 -0.00026 0.00005 -0.00022 1.92767 A58 2.10433 0.00001 0.00012 0.00006 0.00018 2.10451 A59 2.25094 -0.00000 0.00014 -0.00011 0.00003 2.25097 A60 2.06804 0.00000 -0.00017 0.00008 -0.00009 2.06794 A61 2.08386 0.00001 0.00005 0.00008 0.00013 2.08399 A62 2.13129 -0.00001 0.00012 -0.00016 -0.00003 2.13125 A63 2.12151 -0.00009 0.00021 -0.00038 -0.00017 2.12134 A64 2.09201 0.00006 -0.00002 0.00019 0.00017 2.09217 A65 2.06967 0.00003 -0.00019 0.00019 0.00000 2.06967 A66 2.01544 -0.00003 -0.00069 0.00019 -0.00050 2.01494 A67 2.11551 0.00000 0.00040 -0.00019 0.00021 2.11573 A68 2.15220 0.00003 0.00029 -0.00001 0.00028 2.15248 A69 2.11168 -0.00002 0.00011 -0.00011 -0.00001 2.11168 A70 2.09751 0.00001 -0.00008 0.00004 -0.00004 2.09747 A71 2.07399 0.00001 -0.00003 0.00007 0.00004 2.07404 A72 2.11141 -0.00002 -0.00004 -0.00009 -0.00013 2.11128 A73 2.07336 0.00002 -0.00005 0.00007 0.00001 2.07337 A74 2.09842 -0.00000 0.00009 0.00002 0.00012 2.09853 A75 2.09264 -0.00002 0.00026 -0.00012 0.00015 2.09279 A76 2.09998 -0.00001 0.00001 -0.00004 -0.00003 2.09995 A77 2.09057 0.00003 -0.00027 0.00015 -0.00012 2.09045 A78 2.09268 -0.00003 0.00035 -0.00015 0.00020 2.09288 A79 2.10065 0.00001 -0.00009 0.00004 -0.00005 2.10060 A80 2.08985 0.00002 -0.00026 0.00011 -0.00015 2.08970 A81 2.08829 0.00005 -0.00049 0.00028 -0.00022 2.08808 A82 2.09714 0.00000 0.00024 -0.00002 0.00021 2.09736 A83 2.09775 -0.00006 0.00026 -0.00025 0.00000 2.09775 A84 3.14379 -0.00015 0.00291 -0.00939 -0.00648 3.13731 A85 3.14192 0.00001 -0.00025 0.00048 0.00024 3.14216 D1 0.00737 0.00001 -0.00010 0.00042 0.00032 0.00769 D2 -3.13079 0.00000 0.00018 -0.00008 0.00010 -3.13069 D3 -0.00658 -0.00001 0.00036 -0.00056 -0.00020 -0.00678 D4 3.14137 0.00001 0.00083 0.00039 0.00122 -3.14059 D5 -2.87877 0.00000 -0.00370 0.00072 -0.00298 -2.88175 D6 -0.80340 -0.00003 -0.00287 0.00001 -0.00287 -0.80627 D7 1.31884 -0.00000 -0.00381 0.00062 -0.00320 1.31564 D8 3.00787 -0.00000 -0.00033 0.00009 -0.00023 3.00764 D9 0.01508 0.00000 0.00032 0.00053 0.00086 0.01593 D10 -1.03180 -0.00000 0.00080 -0.00047 0.00033 -1.03147 D11 1.05481 -0.00001 0.00154 -0.00112 0.00041 1.05523 D12 3.10947 -0.00001 0.00173 -0.00115 0.00057 3.11004 D13 1.92656 -0.00001 0.00006 -0.00099 -0.00093 1.92563 D14 -2.27001 -0.00002 0.00080 -0.00165 -0.00085 -2.27086 D15 -0.21535 -0.00002 0.00099 -0.00168 -0.00069 -0.21605 D16 -0.02174 -0.00001 -0.00027 -0.00068 -0.00096 -0.02270 D17 3.13130 -0.00001 -0.00114 -0.00062 -0.00175 3.12954 D18 -2.99480 0.00000 0.00035 -0.00015 0.00020 -2.99461 D19 0.15824 -0.00001 -0.00051 -0.00009 -0.00060 0.15764 D20 -0.00590 -0.00000 -0.00019 -0.00015 -0.00034 -0.00624 D21 3.13210 0.00000 -0.00048 0.00037 -0.00011 3.13199 D22 0.00066 -0.00000 0.00048 -0.00029 0.00018 0.00084 D23 3.14026 -0.00000 -0.00042 -0.00011 -0.00053 3.13972 D24 -0.00413 -0.00000 -0.00027 -0.00024 -0.00051 -0.00464 D25 3.12899 -0.00000 -0.00031 -0.00011 -0.00041 3.12858 D26 0.01768 0.00001 0.00011 0.00049 0.00060 0.01828 D27 -3.13599 0.00001 0.00102 0.00042 0.00144 -3.13455 D28 -0.00826 -0.00000 0.00011 -0.00015 -0.00004 -0.00830 D29 -3.14119 -0.00000 0.00015 -0.00028 -0.00014 -3.14133 D30 -0.95139 -0.00001 0.00084 -0.00007 0.00077 -0.95062 D31 1.21826 -0.00002 0.00117 -0.00028 0.00089 1.21915 D32 -3.01928 -0.00002 0.00115 -0.00049 0.00066 -3.01861 D33 -3.01146 0.00003 0.00015 0.00104 0.00119 -3.01027 D34 -0.84180 0.00002 0.00048 0.00082 0.00130 -0.84050 D35 1.20384 0.00002 0.00046 0.00062 0.00108 1.20492 D36 1.14537 -0.00001 0.00108 -0.00028 0.00080 1.14618 D37 -2.96816 -0.00002 0.00141 -0.00049 0.00092 -2.96724 D38 -0.92251 -0.00002 0.00139 -0.00070 0.00069 -0.92182 D39 1.27824 -0.00002 0.00129 -0.00100 0.00029 1.27853 D40 -0.80918 0.00000 0.00046 -0.00032 0.00015 -0.80903 D41 -2.91086 -0.00000 0.00023 -0.00028 -0.00005 -2.91091 D42 -2.96668 -0.00001 0.00211 -0.00162 0.00049 -2.96619 D43 1.22909 0.00000 0.00129 -0.00094 0.00035 1.22943 D44 -0.87259 -0.00000 0.00106 -0.00090 0.00015 -0.87244 D45 -0.84737 -0.00000 0.00164 -0.00081 0.00083 -0.84654 D46 -2.93478 0.00001 0.00081 -0.00012 0.00069 -2.93410 D47 1.24672 0.00001 0.00058 -0.00009 0.00049 1.24722 D48 -3.06034 0.00003 0.00445 -0.00085 0.00360 -3.05674 D49 0.06940 0.00003 0.00370 -0.00032 0.00338 0.07278 D50 1.16858 0.00001 0.00401 -0.00080 0.00322 1.17180 D51 -1.98486 0.00000 0.00326 -0.00027 0.00299 -1.98187 D52 -0.95485 0.00001 0.00416 -0.00135 0.00281 -0.95204 D53 2.17489 0.00000 0.00341 -0.00083 0.00258 2.17748 D54 1.11673 0.00000 -0.00190 0.00046 -0.00144 1.11529 D55 -0.98192 0.00000 -0.00175 0.00038 -0.00137 -0.98329 D56 -3.07468 -0.00000 -0.00191 0.00034 -0.00157 -3.07625 D57 -1.06863 0.00000 -0.00219 0.00066 -0.00153 -1.07016 D58 3.11590 0.00000 -0.00203 0.00058 -0.00146 3.11445 D59 1.02314 -0.00000 -0.00220 0.00054 -0.00166 1.02148 D60 -3.13240 0.00000 -0.00196 0.00050 -0.00146 -3.13386 D61 1.05213 -0.00000 -0.00181 0.00042 -0.00139 1.05074 D62 -1.04063 -0.00000 -0.00197 0.00038 -0.00159 -1.04222 D63 1.78241 -0.00002 -0.00414 -0.00035 -0.00449 1.77792 D64 -1.35534 -0.00002 -0.00382 -0.00091 -0.00473 -1.36008 D65 -2.32670 -0.00000 -0.00401 -0.00032 -0.00433 -2.33103 D66 0.81873 -0.00001 -0.00370 -0.00088 -0.00458 0.81415 D67 -0.24631 0.00000 -0.00431 0.00005 -0.00426 -0.25058 D68 2.89912 -0.00000 -0.00399 -0.00051 -0.00451 2.89461 D69 -0.00218 0.00002 -0.00058 0.00069 0.00011 -0.00207 D70 3.12721 -0.00000 -0.00078 0.00038 -0.00040 3.12681 D71 -3.13245 0.00002 0.00013 0.00020 0.00033 -3.13212 D72 -0.00306 0.00000 -0.00007 -0.00012 -0.00018 -0.00325 D73 -3.12956 -0.00001 0.00063 -0.00061 0.00002 -3.12954 D74 0.01825 -0.00001 0.00092 -0.00080 0.00012 0.01837 D75 0.00089 -0.00001 -0.00007 -0.00011 -0.00019 0.00071 D76 -3.13448 -0.00001 0.00021 -0.00030 -0.00009 -3.13456 D77 3.13292 -0.00001 -0.00012 -0.00005 -0.00018 3.13274 D78 -0.00667 -0.00001 -0.00016 -0.00006 -0.00023 -0.00689 D79 0.00333 0.00000 0.00007 0.00025 0.00032 0.00365 D80 -3.13626 0.00001 0.00003 0.00024 0.00027 -3.13599 D81 0.00082 0.00001 0.00020 0.00020 0.00040 0.00122 D82 -3.14048 0.00000 -0.00012 0.00008 -0.00005 -3.14053 D83 3.13607 0.00001 -0.00008 0.00038 0.00030 3.13637 D84 -0.00523 0.00000 -0.00041 0.00026 -0.00015 -0.00538 D85 0.00490 0.00001 -0.00055 0.00061 0.00006 0.00495 D86 3.13945 -0.00001 -0.00108 -0.00044 -0.00152 3.13793 D87 -3.13454 0.00001 0.00042 0.00041 0.00083 -3.13371 D88 0.00001 -0.00001 -0.00011 -0.00064 -0.00075 -0.00074 D89 -3.10682 -0.00004 -0.00712 -0.00210 -0.00923 -3.11604 D90 0.03422 -0.00004 -0.00702 -0.00213 -0.00915 0.02507 D91 0.03253 -0.00004 -0.00814 -0.00189 -0.01003 0.02250 D92 -3.10962 -0.00004 -0.00804 -0.00192 -0.00996 -3.11957 D93 3.14129 0.00000 0.00028 -0.00004 0.00023 3.14153 D94 -0.00142 -0.00001 0.00007 -0.00016 -0.00009 -0.00151 D95 -0.00232 -0.00000 0.00032 -0.00003 0.00028 -0.00204 D96 3.13816 -0.00001 0.00010 -0.00015 -0.00004 3.13811 D97 3.13991 -0.00001 -0.00041 -0.00017 -0.00058 3.13933 D98 -0.00055 -0.00000 -0.00020 -0.00005 -0.00025 -0.00081 D99 -0.00197 -0.00000 -0.00009 -0.00005 -0.00014 -0.00211 D100 3.14074 0.00000 0.00012 0.00006 0.00019 3.14093 D101 -3.14118 -0.00000 -0.00030 -0.00018 -0.00048 3.14152 D102 0.00338 -0.00001 -0.00080 -0.00038 -0.00118 0.00220 D103 0.00096 -0.00000 -0.00040 -0.00016 -0.00056 0.00041 D104 -3.13766 -0.00001 -0.00090 -0.00035 -0.00125 -3.13891 D105 -3.14143 0.00000 0.00022 0.00017 0.00040 -3.14103 D106 0.00063 0.00000 0.00026 0.00009 0.00035 0.00098 D107 -0.00037 0.00000 0.00032 0.00015 0.00047 0.00010 D108 -3.14151 0.00000 0.00036 0.00006 0.00042 -3.14109 D109 -0.00090 0.00000 0.00021 0.00006 0.00027 -0.00063 D110 -3.14081 -0.00000 -0.00005 -0.00002 -0.00007 -3.14088 D111 3.13776 0.00001 0.00070 0.00026 0.00095 3.13872 D112 -0.00214 0.00001 0.00044 0.00017 0.00061 -0.00153 D113 -0.00026 -0.00000 -0.00005 -0.00005 -0.00010 -0.00037 D114 3.14158 -0.00000 -0.00011 -0.00011 -0.00022 3.14136 D115 3.14086 0.00000 -0.00009 0.00004 -0.00005 3.14081 D116 -0.00048 -0.00000 -0.00015 -0.00002 -0.00017 -0.00065 D117 0.00024 0.00000 0.00007 0.00004 0.00011 0.00035 D118 -3.14051 -0.00000 -0.00012 0.00002 -0.00010 -3.14061 D119 3.14016 0.00000 0.00033 0.00012 0.00045 3.14061 D120 -0.00059 0.00000 0.00014 0.00010 0.00024 -0.00035 D121 0.00034 -0.00000 -0.00015 -0.00005 -0.00019 0.00014 D122 3.14109 -0.00000 0.00004 -0.00003 0.00002 3.14110 D123 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14159 D124 -0.00076 0.00000 0.00010 0.00003 0.00013 -0.00063 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.052959 0.000006 NO RMS Displacement 0.008130 0.000004 NO Predicted change in Energy=-2.073755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761314 -1.443471 2.594532 2 9 0 -3.559924 -1.051285 1.720055 3 9 0 -6.948999 -0.998866 -1.517803 4 8 0 -0.809109 0.394597 -1.196760 5 7 0 -2.258997 1.998736 0.858574 6 7 0 1.601633 -1.022484 0.199056 7 7 0 -2.035198 2.785945 -0.229140 8 7 0 -3.934850 3.418318 0.838157 9 7 0 8.796370 0.587510 -1.732106 10 6 0 -1.524694 -0.147378 -0.106321 11 6 0 -0.841266 -1.500446 0.253929 12 6 0 -1.431089 0.831514 1.086508 13 6 0 -2.986491 -0.390683 -0.484642 14 6 0 -0.757369 -2.413217 -0.964743 15 6 0 0.517749 -1.304951 0.861743 16 6 0 -3.938839 -0.828319 0.436389 17 6 0 -3.440888 -0.168057 -1.786158 18 6 0 2.690769 -0.891453 1.032820 19 6 0 -5.271527 -1.039960 0.123901 20 6 0 -4.767808 -0.367901 -2.153479 21 6 0 -3.397593 2.381208 1.464753 22 6 0 2.417990 -1.082738 2.368633 23 6 0 -5.661255 -0.801627 -1.186031 24 6 0 3.999258 -0.575773 0.457327 25 6 0 -3.069469 3.617629 -0.186011 26 6 0 5.146501 -0.461431 1.259456 27 6 0 4.125558 -0.380691 -0.927268 28 6 0 6.377493 -0.162720 0.703445 29 6 0 5.352261 -0.081851 -1.495693 30 6 0 6.491460 0.030071 -0.683422 31 6 0 7.755615 0.336476 -1.261592 32 1 0 -1.479357 -1.968902 1.011833 33 1 0 -0.391270 1.151786 1.198592 34 1 0 -1.761475 0.373642 2.019762 35 1 0 -0.119268 -1.968227 -1.729553 36 1 0 -1.749377 -2.579150 -1.392645 37 1 0 -0.337609 -3.382455 -0.686796 38 1 0 -1.071799 1.329734 -1.269273 39 1 0 -2.720323 0.166341 -2.524883 40 1 0 -5.974888 -1.375576 0.875551 41 1 0 -5.108679 -0.192708 -3.167085 42 1 0 -3.779204 1.886949 2.347681 43 1 0 3.091195 -1.038651 3.212954 44 1 0 -3.190901 4.399526 -0.922617 45 1 0 5.078888 -0.609585 2.332742 46 1 0 3.241833 -0.467696 -1.549829 47 1 0 7.256674 -0.077648 1.333180 48 1 0 5.438554 0.066736 -2.566944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426242 0.000000 3 F 8.749737 4.687463 0.000000 4 O 4.496511 4.262085 6.304210 0.000000 5 N 4.897410 3.425959 6.052182 2.983260 0.000000 6 N 2.573260 5.381071 8.721322 3.125395 4.946433 7 N 5.803581 4.566015 6.334895 2.856244 1.361214 8 N 6.983968 4.571178 5.843557 4.801462 2.196386 9 N 9.349160 12.933718 15.826533 9.622319 11.442217 10 C 3.768328 2.880080 5.669251 1.412394 2.464960 11 C 2.837240 3.121277 6.379265 2.386780 3.823589 12 C 3.500903 2.911744 6.370249 2.406465 1.449067 13 C 4.963438 2.371900 4.139901 2.421729 2.835983 14 C 3.989391 4.113065 6.375150 2.817858 5.004468 15 C 1.755297 4.174741 7.842720 2.981015 4.315632 16 C 5.208400 1.356867 3.592912 3.736030 3.315472 17 C 6.202872 3.617705 3.615122 2.755037 3.617522 18 C 2.542924 6.290389 9.972078 4.344433 5.734435 19 C 6.531616 2.340389 2.347508 4.869833 4.341515 20 C 7.366929 4.114640 2.357922 4.143430 4.579035 21 C 5.762038 3.445801 5.738731 4.210764 1.345414 22 C 1.710477 6.013077 10.141592 5.030776 5.800860 23 C 7.480241 3.594893 1.344344 4.997438 4.857756 24 C 3.975528 7.678660 11.133036 5.176680 6.779001 25 C 6.929722 5.066794 6.175472 4.064331 2.090176 26 C 4.687931 8.738531 12.421881 6.498852 7.813741 27 C 4.985048 8.156264 11.107506 5.002463 7.043682 28 C 6.062837 10.028724 13.536192 7.454437 8.904209 29 C 6.297677 9.524068 12.335412 6.186989 8.234237 30 C 6.763939 10.391166 13.505585 7.327666 9.100763 31 C 8.182795 11.783781 14.767344 8.565166 10.370664 32 H 2.793138 2.381670 6.103852 3.303520 4.046416 33 H 3.164246 3.894330 7.416732 2.546692 2.078784 34 H 3.161760 2.314014 6.427173 3.354617 2.058353 35 H 4.443929 4.957690 6.901429 2.518469 5.197465 36 H 4.846742 3.911694 5.435902 3.125003 5.126864 37 H 3.966662 4.648720 7.076903 3.840377 5.919217 38 H 5.097054 4.560274 6.326581 0.974036 2.526803 39 H 6.397007 4.495224 4.500402 2.338536 3.875342 40 H 6.952405 2.578838 2.611311 5.840657 5.019375 41 H 8.319702 5.198070 2.599384 4.765859 5.397132 42 H 5.636394 3.012510 5.772131 4.859182 2.130954 43 H 2.444313 6.816618 11.098970 6.059055 6.587365 44 H 7.882319 6.068875 6.604558 4.667714 3.131274 45 H 4.405149 8.671767 12.635201 6.937887 7.925975 46 H 4.927558 7.569452 10.204716 4.156722 6.491751 47 H 6.756196 10.867218 14.518192 8.466432 9.751135 48 H 7.127280 10.030001 12.477486 6.404544 8.644021 6 7 8 9 10 6 N 0.000000 7 N 5.283372 0.000000 8 N 7.126136 2.268854 0.000000 9 N 7.621398 11.154142 13.292994 0.000000 10 C 3.260825 2.979947 4.406255 10.474139 0.000000 11 C 2.489822 4.475709 5.840019 10.059220 1.558090 12 C 3.663643 2.432217 3.608609 10.611552 1.545908 13 C 4.681612 3.325839 4.142181 11.889022 1.529436 14 C 2.975476 5.404187 6.881397 10.043263 2.541594 15 C 1.301440 4.943985 6.491184 8.879472 2.539428 16 C 5.548951 4.138803 4.265602 12.995865 2.566382 17 C 5.486177 3.623037 4.471366 12.260680 2.548349 18 C 1.377879 6.119687 7.906381 6.863709 4.429607 19 C 6.873592 5.023546 4.708833 14.282826 3.858557 20 C 6.821486 4.595322 4.896852 13.604311 3.841520 21 C 6.178946 2.211155 1.325468 12.733027 3.517069 22 C 2.318865 6.445620 7.934762 7.764632 4.748162 23 C 7.397079 5.189856 4.988561 14.534470 4.324922 24 C 2.452522 6.941689 8.890887 5.399919 5.569135 25 C 6.595311 1.327884 1.355555 12.343831 4.070376 26 C 3.742368 8.021108 9.884377 4.834383 6.816804 27 C 2.837376 6.962031 9.084018 4.837526 5.714344 28 C 4.878775 8.963131 10.917253 3.513647 7.943583 29 C 4.221869 8.025145 10.195512 3.516507 7.016206 30 C 5.079079 8.972463 11.068124 2.592892 8.038858 31 C 6.469293 10.145238 12.270846 1.169433 9.364448 32 H 3.323975 4.945457 5.922984 10.938693 2.137820 33 H 3.114191 2.722388 4.221853 9.660234 2.162238 34 H 4.071195 3.309334 3.922984 11.206709 2.201762 35 H 2.752356 5.340804 7.082844 9.274718 2.815244 36 H 4.023181 5.497243 6.761833 11.016158 2.760186 37 H 3.180386 6.414080 7.843223 10.014133 3.494545 38 H 3.851774 2.032379 4.123167 9.906860 1.933761 39 H 5.245231 3.549953 4.833267 11.551627 2.716136 40 H 7.614853 5.836075 5.210046 15.127579 4.719828 41 H 7.552993 5.191357 5.518998 14.000653 4.713309 42 H 6.483424 3.238790 2.155918 13.284512 3.904283 43 H 3.361940 7.263294 8.652719 7.723150 5.754857 44 H 7.322891 2.102428 2.148617 12.604817 4.910899 45 H 4.100537 8.288732 9.985253 5.636993 7.054782 46 H 2.461025 6.338569 8.503433 5.656816 4.990601 47 H 5.844523 9.847837 11.735291 3.494149 8.898845 48 H 4.853774 8.289535 10.520861 3.499013 7.388324 11 12 13 14 15 11 C 0.000000 12 C 2.545411 0.000000 13 C 2.525678 2.526174 0.000000 14 C 1.524910 3.897410 3.047970 0.000000 15 C 1.501525 2.900512 3.863720 2.488017 0.000000 16 C 3.174902 3.076770 1.395275 3.820579 4.502142 17 C 3.563039 3.645634 1.396418 3.593986 4.896398 18 C 3.667808 4.467797 5.897859 4.265639 2.218618 19 C 4.456025 4.379269 2.452197 4.842375 5.842118 20 C 4.742995 4.803104 2.441030 4.656182 6.156845 21 C 4.802930 2.532146 3.413580 5.988300 5.411219 22 C 3.907583 4.485935 6.150490 4.792126 2.435367 23 C 5.078791 5.072069 2.795565 5.166651 6.528920 24 C 4.932247 5.644909 7.051401 5.293769 3.579966 25 C 5.599386 3.473620 4.020277 6.505638 6.180430 26 C 6.159870 6.705692 8.318200 6.603954 4.721763 27 C 5.226702 6.033329 7.125816 5.289191 4.131719 28 C 7.355410 7.880938 9.441807 7.665106 5.972131 29 C 6.590399 7.315451 8.405497 6.560850 5.515975 30 C 7.549170 8.157312 9.489368 7.654693 6.313084 31 C 8.920619 9.494954 10.794686 8.950968 7.719425 32 H 1.095915 2.801827 2.646066 2.150706 2.109927 33 H 2.851178 1.093782 3.456538 4.186083 2.641086 34 H 2.734439 1.090763 2.890829 4.205006 3.058356 35 H 2.162014 4.182060 3.501346 1.090928 2.749644 36 H 2.167827 4.228491 2.672884 1.093029 3.441759 37 H 2.163468 4.700835 4.001018 1.092189 2.728669 38 H 3.222299 2.434547 2.691008 3.768460 3.742921 39 H 3.745775 3.891880 2.131597 3.597408 4.911114 40 H 5.172628 5.055875 3.427923 5.629021 6.493036 41 H 5.623550 5.715484 3.426131 5.358625 7.008939 42 H 4.948709 2.866731 3.719953 6.212492 5.555181 43 H 4.943009 5.335760 7.143552 5.844145 3.495959 44 H 6.458693 4.456931 4.814531 7.234453 7.034137 45 H 6.337454 6.783042 8.546105 6.941786 4.842660 46 H 4.581682 5.520364 6.319223 4.485643 3.733270 47 H 8.292513 8.738687 10.407925 8.657957 6.865977 48 H 7.060419 7.818222 8.690604 6.863430 6.152377 16 17 18 19 20 16 C 0.000000 17 C 2.371417 0.000000 18 C 6.656683 6.787279 0.000000 19 C 1.385098 2.785638 8.015382 0.000000 20 C 2.758005 1.391251 8.127545 2.427315 0.000000 21 C 3.413437 4.131471 6.925679 4.124792 4.746230 22 C 6.648877 7.240537 1.376734 8.010575 8.520339 23 C 2.366363 2.385706 8.642203 1.387304 1.386478 24 C 7.942141 7.781724 1.463895 9.288385 9.149916 25 C 4.572707 4.126723 7.416045 5.161225 4.758123 26 C 9.129921 9.116199 2.503378 10.495689 10.485724 27 C 8.191119 7.618006 2.482225 9.478649 8.977512 28 C 10.341231 10.129105 3.772463 11.696371 11.507470 29 C 9.519175 8.798367 3.759304 10.789157 10.145457 30 C 10.525300 9.995339 4.270824 11.839112 11.361803 31 C 11.874348 11.220133 5.694277 13.172721 12.574885 32 H 2.771482 3.862564 4.307121 4.003986 4.836974 33 H 4.133645 4.466642 3.701523 5.456704 5.718384 34 H 2.948338 4.195103 4.732547 4.232378 5.196524 35 H 4.536499 3.778489 4.084906 5.553624 4.934540 36 H 3.347315 2.971436 5.333488 4.132137 3.818300 37 H 4.555658 4.601228 4.281733 5.521599 5.555661 38 H 3.973210 2.850110 4.938646 5.019372 4.162243 39 H 3.353098 1.084781 6.561715 3.870382 2.148383 40 H 2.153567 3.868328 8.680595 1.082744 3.412840 41 H 3.841556 2.165431 8.885878 3.402196 1.083643 42 H 3.324335 4.628837 7.163025 3.967244 5.130510 43 H 7.561411 8.271466 2.221485 8.915007 9.540044 44 H 5.453135 4.655213 8.149371 5.917112 5.170108 45 H 9.217560 9.473482 2.733561 10.592227 10.823216 46 H 7.459033 6.693608 2.674568 8.695180 8.032976 47 H 11.256432 11.143441 4.647578 12.623162 12.523147 48 H 9.887196 8.916795 4.628903 11.098254 10.223976 21 22 23 24 25 21 C 0.000000 22 C 6.829123 0.000000 23 C 4.720303 8.831130 0.000000 24 C 8.029449 2.531899 9.801895 0.000000 25 C 2.088403 7.663672 5.219886 8.244114 0.000000 26 C 9.006903 3.010161 11.086196 1.404511 9.286026 27 C 8.363471 3.777780 9.799278 1.403962 8.264651 28 C 10.129337 4.392829 12.202859 2.426353 10.214073 29 C 9.559855 4.954264 11.041354 2.426697 9.291230 30 C 10.389219 5.210234 12.191505 2.807031 10.223960 31 C 11.662244 6.609307 13.465265 4.230496 11.362451 32 H 4.775795 4.220842 4.866354 5.680098 5.930650 33 H 3.258880 3.775451 6.105324 4.776052 3.894902 34 H 2.648629 4.439671 5.183305 6.043893 4.135183 35 H 6.314159 4.900704 5.689463 4.866583 6.502923 36 H 5.957054 5.809768 4.301752 6.362603 6.449704 37 H 6.871134 4.713562 5.937265 5.291020 7.530938 38 H 3.740296 5.588650 5.060902 5.685748 3.224687 39 H 4.613191 7.204787 3.373213 7.388984 4.183733 40 H 4.593805 8.529681 2.162846 10.014899 5.873711 41 H 5.568374 9.385471 2.144923 9.810077 5.250128 42 H 1.081426 6.872022 4.822621 8.375137 3.149377 43 H 7.540292 1.080753 9.798603 2.938081 8.437280 44 H 3.133028 8.505716 5.764028 8.851906 1.081063 45 H 9.030447 2.702876 11.303509 2.164238 9.518886 46 H 7.828534 4.051090 8.916772 2.148033 7.640839 47 H 10.935113 5.049281 13.181178 3.409693 11.072139 48 H 9.984431 5.899578 11.219034 3.410367 9.521772 26 27 28 29 30 26 C 0.000000 27 C 2.414664 0.000000 28 C 1.383372 2.788897 0.000000 29 C 2.788774 1.384634 2.427725 0.000000 30 C 2.413557 2.413644 1.404833 1.403597 0.000000 31 C 3.714809 3.715294 2.451486 2.450696 1.423465 32 H 6.799690 6.139837 8.067682 7.517955 8.390691 33 H 5.768283 5.222021 6.912977 6.462908 7.223032 34 H 6.999682 6.626550 8.262153 7.948027 8.691155 35 H 6.239626 4.602443 7.168490 5.792299 6.984934 36 H 7.685799 6.290044 8.733770 7.528637 8.673085 37 H 6.511201 5.384075 7.575755 6.627436 7.634233 38 H 6.947662 5.482248 7.849268 6.581215 7.696443 39 H 8.752271 7.051079 9.659226 8.141710 9.395025 40 H 11.165498 10.308199 12.412976 11.644777 12.641838 41 H 11.172967 9.503854 12.120810 10.594201 11.865135 42 H 9.293403 8.851709 10.491099 10.101056 10.868400 43 H 2.893722 4.317899 4.226659 5.310296 5.280692 44 H 9.894576 8.739627 10.724381 9.664200 10.625322 45 H 1.085571 3.404246 2.130885 3.874293 3.391425 46 H 3.394095 1.084492 3.873321 2.146092 3.399780 47 H 2.146056 3.873674 1.084787 3.410181 2.159593 48 H 3.873705 2.147717 3.410235 1.084944 2.158150 31 32 33 34 35 31 C 0.000000 32 H 9.786109 0.000000 33 H 8.549209 3.310212 0.000000 34 H 10.066959 2.565740 1.776876 0.000000 35 H 8.218541 3.060236 4.287482 4.715778 0.000000 36 H 9.942983 2.495361 4.741186 4.512610 1.773129 37 H 8.925307 2.487381 4.910897 4.843668 1.770609 38 H 8.883122 4.031197 2.566154 3.493926 3.463485 39 H 10.553205 4.313655 4.501096 4.649319 3.457516 40 H 14.000901 4.536563 6.137484 4.703386 6.436311 41 H 13.015413 5.812933 6.566639 6.199024 5.487548 42 H 12.185354 4.684161 3.652255 2.543395 6.699355 43 H 6.608279 5.157543 4.580745 5.192945 5.966537 44 H 11.681160 6.872289 4.783856 5.187350 7.115783 45 H 4.580298 6.826648 5.857589 6.917749 6.735649 46 H 4.593909 5.577219 4.834871 6.203460 3.685226 47 H 2.674562 8.944180 7.747301 9.055500 8.207262 48 H 2.673102 8.050401 7.024489 8.542393 5.977598 36 37 38 39 40 36 H 0.000000 37 H 1.771048 0.000000 38 H 3.969094 4.804482 0.000000 39 H 3.124487 4.652939 2.376483 0.000000 40 H 4.944517 6.184450 5.996604 4.953045 0.000000 41 H 4.486496 6.252154 4.713376 2.499116 4.300279 42 H 6.168977 6.987077 4.552240 5.274809 4.199079 43 H 6.856808 5.697207 6.559735 8.255212 9.368609 44 H 7.141487 8.291931 3.746249 4.550666 6.658514 45 H 8.023895 6.793000 7.386909 9.220970 11.175693 46 H 5.421726 4.696067 4.681548 6.074540 9.573644 47 H 9.736354 8.524974 8.838380 10.699751 13.302943 48 H 7.748937 6.985408 6.757501 8.159593 12.008235 41 42 43 44 45 41 H 0.000000 42 H 6.041947 0.000000 43 H 10.423936 7.517327 0.000000 44 H 5.459315 4.165813 9.281242 0.000000 45 H 11.584835 9.203190 2.215806 10.201861 0.000000 46 H 8.510122 8.368387 4.799248 8.090941 4.297587 47 H 13.159315 11.255197 4.669935 11.588164 2.454554 48 H 10.567478 10.603480 6.335550 9.795120 4.959203 46 47 48 46 H 0.000000 47 H 4.958107 0.000000 48 H 2.479057 4.305506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935581 0.0605636 0.0593867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7142999948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000171 0.000028 0.000543 Rot= 1.000000 -0.000055 -0.000005 0.000085 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2241 2050. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1465 489. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29002264 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000066719 -0.000008145 0.000152951 2 9 -0.000003762 -0.000008422 0.000044070 3 9 0.000075917 0.000005439 0.000004420 4 8 0.000020140 -0.000098331 0.000047786 5 7 0.000110587 -0.000082636 -0.000140142 6 7 -0.000055271 0.000028664 -0.000074184 7 7 0.000136638 0.000012703 0.000060575 8 7 -0.000179379 0.000040922 0.000053999 9 7 0.000041751 0.000044700 -0.000234424 10 6 -0.000002123 0.000161881 -0.000099980 11 6 -0.000004031 -0.000112054 0.000085634 12 6 -0.000056412 -0.000006093 0.000048583 13 6 0.000007266 -0.000062761 0.000166621 14 6 -0.000021392 0.000001070 0.000008946 15 6 0.000004537 -0.000018952 -0.000154965 16 6 -0.000057378 0.000008905 -0.000155612 17 6 -0.000105889 -0.000019589 -0.000155465 18 6 0.000045391 -0.000015624 0.000044720 19 6 0.000066280 -0.000016052 0.000075468 20 6 0.000107288 0.000047474 -0.000016668 21 6 -0.000123437 0.000169251 -0.000001940 22 6 -0.000032231 -0.000015913 -0.000043102 23 6 -0.000138595 -0.000017013 -0.000003860 24 6 -0.000038673 0.000004601 0.000020622 25 6 0.000009430 -0.000124069 0.000099333 26 6 0.000021851 -0.000003458 0.000102493 27 6 0.000027973 0.000000423 -0.000094383 28 6 0.000160696 0.000010796 0.000101052 29 6 -0.000075097 -0.000002091 -0.000084110 30 6 -0.000093466 0.000021966 -0.000252411 31 6 -0.000040372 -0.000079934 0.000503133 32 1 0.000017342 0.000057267 -0.000040318 33 1 -0.000021681 -0.000002054 -0.000021241 34 1 0.000069313 0.000044679 -0.000014075 35 1 0.000026448 0.000002594 -0.000030385 36 1 0.000020810 0.000013335 0.000008946 37 1 -0.000015662 0.000023466 0.000006777 38 1 0.000014668 0.000012424 0.000027338 39 1 -0.000015751 0.000012074 0.000016170 40 1 -0.000009670 0.000000986 0.000002234 41 1 -0.000007955 0.000000450 -0.000018621 42 1 0.000057035 0.000000093 -0.000032458 43 1 -0.000019090 -0.000024198 0.000000902 44 1 0.000009126 -0.000036758 0.000030071 45 1 0.000020638 0.000027046 -0.000056997 46 1 0.000026288 0.000006128 -0.000004418 47 1 -0.000026569 -0.000005177 0.000009804 48 1 -0.000020244 -0.000000014 0.000007113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503133 RMS 0.000081423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439212 RMS 0.000048905 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.45D-07 DEPred=-2.07D-06 R= 2.63D-01 Trust test= 2.63D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00388 0.00475 0.00700 0.00870 Eigenvalues --- 0.00993 0.01101 0.01285 0.01509 0.01660 Eigenvalues --- 0.01684 0.01759 0.01778 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02127 0.02143 Eigenvalues --- 0.02165 0.02171 0.02173 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02237 0.02257 0.02260 Eigenvalues --- 0.02271 0.02334 0.02422 0.02458 0.02490 Eigenvalues --- 0.02722 0.02827 0.03899 0.04773 0.04998 Eigenvalues --- 0.05386 0.05498 0.05638 0.05680 0.05924 Eigenvalues --- 0.06645 0.06965 0.07643 0.09299 0.12764 Eigenvalues --- 0.14882 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16029 0.16145 0.16246 0.17020 Eigenvalues --- 0.17350 0.18844 0.19451 0.21933 0.22319 Eigenvalues --- 0.22418 0.22798 0.23326 0.23608 0.23902 Eigenvalues --- 0.24226 0.24456 0.24663 0.24894 0.24995 Eigenvalues --- 0.25000 0.25116 0.25430 0.25928 0.27125 Eigenvalues --- 0.27357 0.27986 0.28926 0.29248 0.29670 Eigenvalues --- 0.30493 0.32262 0.33125 0.33525 0.34320 Eigenvalues --- 0.34375 0.34523 0.34607 0.34874 0.35191 Eigenvalues --- 0.35356 0.35373 0.35404 0.35430 0.35507 Eigenvalues --- 0.35620 0.35678 0.35840 0.35904 0.36459 Eigenvalues --- 0.36817 0.39359 0.41410 0.42014 0.42215 Eigenvalues --- 0.42900 0.43160 0.44654 0.45230 0.46018 Eigenvalues --- 0.46696 0.46776 0.47058 0.47097 0.47505 Eigenvalues --- 0.47861 0.48158 0.48429 0.50690 0.51794 Eigenvalues --- 0.52817 0.53338 0.54970 0.56409 0.59986 Eigenvalues --- 0.62741 0.65701 1.23138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.67084188D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69401 1.16436 -0.36299 -0.23259 -0.33964 RFO-DIIS coefs: 0.04387 0.04248 -0.00950 Iteration 1 RMS(Cart)= 0.00339260 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31703 0.00013 -0.00026 0.00025 -0.00001 3.31702 R2 3.23233 -0.00006 0.00023 -0.00021 0.00002 3.23235 R3 2.56411 0.00004 0.00002 -0.00000 0.00001 2.56412 R4 2.54044 -0.00007 -0.00003 -0.00000 -0.00004 2.54040 R5 2.66904 -0.00007 0.00016 -0.00016 -0.00001 2.66903 R6 1.84066 0.00000 0.00003 -0.00004 -0.00001 1.84066 R7 2.57232 -0.00013 0.00017 -0.00024 -0.00006 2.57226 R8 2.73834 -0.00003 0.00013 -0.00018 -0.00004 2.73830 R9 2.54246 0.00016 -0.00015 0.00020 0.00005 2.54252 R10 2.45936 0.00002 -0.00009 0.00010 0.00001 2.45937 R11 2.60381 0.00007 -0.00019 0.00017 -0.00001 2.60380 R12 2.50934 0.00004 0.00002 0.00001 0.00003 2.50937 R13 2.50477 -0.00006 0.00003 -0.00008 -0.00005 2.50472 R14 2.56163 0.00004 -0.00014 0.00013 -0.00001 2.56162 R15 2.20991 0.00014 -0.00010 0.00011 0.00000 2.20991 R16 2.94436 0.00005 -0.00010 0.00012 0.00002 2.94438 R17 2.92134 0.00006 0.00006 0.00000 0.00006 2.92140 R18 2.89022 0.00010 -0.00052 0.00062 0.00010 2.89032 R19 2.88166 -0.00003 -0.00010 0.00008 -0.00002 2.88164 R20 2.83747 -0.00001 0.00006 -0.00005 0.00001 2.83748 R21 2.07098 -0.00006 0.00027 -0.00027 0.00000 2.07098 R22 2.06695 -0.00002 0.00001 -0.00002 -0.00001 2.06694 R23 2.06124 -0.00005 0.00015 -0.00019 -0.00003 2.06121 R24 2.63669 -0.00002 -0.00014 0.00018 0.00003 2.63672 R25 2.63885 0.00014 -0.00027 0.00029 0.00002 2.63887 R26 2.06156 0.00003 -0.00013 0.00014 0.00000 2.06156 R27 2.06553 -0.00003 0.00010 -0.00011 -0.00002 2.06551 R28 2.06394 -0.00002 0.00005 -0.00006 -0.00001 2.06392 R29 2.61746 -0.00004 0.00004 -0.00007 -0.00003 2.61743 R30 2.62908 -0.00006 0.00009 -0.00009 -0.00000 2.62908 R31 2.04994 -0.00002 0.00006 -0.00006 -0.00000 2.04993 R32 2.60165 -0.00001 0.00003 -0.00003 0.00000 2.60165 R33 2.76636 0.00000 -0.00000 0.00003 0.00003 2.76639 R34 2.62162 0.00004 0.00000 0.00003 0.00003 2.62165 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62006 0.00006 -0.00005 0.00005 -0.00000 2.62006 R37 2.04779 0.00002 -0.00004 0.00005 0.00001 2.04780 R38 2.04360 -0.00005 0.00012 -0.00013 -0.00001 2.04359 R39 2.04233 -0.00001 0.00000 -0.00001 -0.00001 2.04232 R40 2.65414 0.00009 -0.00016 0.00018 0.00002 2.65416 R41 2.65310 0.00009 -0.00021 0.00026 0.00005 2.65315 R42 2.04291 -0.00004 0.00010 -0.00012 -0.00002 2.04289 R43 2.61419 -0.00001 0.00002 -0.00005 -0.00002 2.61417 R44 2.05143 -0.00006 0.00014 -0.00015 -0.00001 2.05142 R45 2.61658 -0.00006 0.00011 -0.00014 -0.00002 2.61655 R46 2.04939 -0.00002 0.00007 -0.00008 -0.00001 2.04938 R47 2.65475 0.00006 -0.00016 0.00019 0.00002 2.65477 R48 2.04995 -0.00002 0.00005 -0.00004 0.00001 2.04996 R49 2.65241 0.00008 -0.00011 0.00013 0.00002 2.65243 R50 2.05025 -0.00001 0.00002 -0.00001 0.00001 2.05026 R51 2.68996 -0.00012 0.00025 -0.00028 -0.00003 2.68993 A1 1.55817 -0.00002 0.00002 -0.00003 -0.00001 1.55816 A2 1.86423 -0.00002 0.00028 -0.00039 -0.00011 1.86412 A3 2.09161 0.00002 0.00031 -0.00028 0.00003 2.09164 A4 1.91215 -0.00000 -0.00021 0.00025 0.00005 1.91219 A5 2.26741 -0.00001 -0.00010 0.00002 -0.00007 2.26734 A6 1.95070 -0.00004 0.00014 -0.00015 -0.00001 1.95069 A7 1.78053 -0.00008 0.00047 -0.00058 -0.00012 1.78041 A8 1.78590 -0.00016 0.00053 -0.00065 -0.00012 1.78578 A9 1.86451 -0.00003 0.00052 -0.00061 -0.00009 1.86442 A10 1.89870 0.00000 0.00048 -0.00060 -0.00013 1.89857 A11 1.93297 0.00002 -0.00005 0.00006 0.00001 1.93298 A12 1.92296 0.00000 0.00028 -0.00022 0.00006 1.92302 A13 1.91588 -0.00004 -0.00062 0.00054 -0.00007 1.91581 A14 1.92780 0.00004 -0.00056 0.00077 0.00021 1.92801 A15 1.93817 -0.00000 -0.00028 0.00023 -0.00005 1.93812 A16 1.95792 0.00003 0.00026 -0.00023 0.00003 1.95795 A17 1.85013 -0.00002 0.00003 -0.00008 -0.00006 1.85008 A18 1.93012 -0.00004 0.00016 -0.00022 -0.00006 1.93006 A19 1.90589 0.00002 -0.00016 0.00019 0.00004 1.90593 A20 1.87831 0.00002 -0.00002 0.00012 0.00010 1.87841 A21 1.93273 0.00005 0.00026 -0.00028 -0.00002 1.93272 A22 1.90013 -0.00001 0.00032 -0.00032 -0.00000 1.90013 A23 1.87513 -0.00003 -0.00037 0.00037 -0.00000 1.87512 A24 1.89868 -0.00002 0.00002 -0.00004 -0.00002 1.89866 A25 1.95631 0.00001 -0.00031 0.00039 0.00008 1.95639 A26 1.89989 -0.00001 0.00009 -0.00013 -0.00004 1.89985 A27 2.14002 0.00006 -0.00047 0.00055 0.00008 2.14010 A28 2.11320 -0.00001 0.00021 -0.00026 -0.00004 2.11316 A29 2.02990 -0.00005 0.00026 -0.00029 -0.00003 2.02987 A30 1.92655 0.00003 -0.00034 0.00033 -0.00002 1.92653 A31 1.93243 -0.00001 -0.00003 0.00000 -0.00003 1.93240 A32 1.92725 -0.00003 0.00015 -0.00017 -0.00002 1.92724 A33 1.89476 -0.00000 0.00007 -0.00003 0.00004 1.89479 A34 1.89188 0.00000 0.00008 -0.00007 0.00001 1.89189 A35 1.88990 0.00001 0.00009 -0.00007 0.00002 1.88992 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2.07337 0.00002 -0.00018 0.00021 0.00003 2.07341 A74 2.09853 -0.00001 0.00026 -0.00026 -0.00001 2.09853 A75 2.09279 -0.00007 0.00019 -0.00022 -0.00003 2.09276 A76 2.09995 0.00001 0.00010 -0.00010 -0.00001 2.09994 A77 2.09045 0.00006 -0.00029 0.00032 0.00004 2.09049 A78 2.09288 -0.00005 0.00029 -0.00030 -0.00000 2.09288 A79 2.10060 0.00000 -0.00002 -0.00000 -0.00002 2.10058 A80 2.08970 0.00004 -0.00028 0.00030 0.00002 2.08972 A81 2.08808 0.00009 -0.00037 0.00040 0.00003 2.08811 A82 2.09736 -0.00015 0.00011 -0.00020 -0.00009 2.09727 A83 2.09775 0.00006 0.00026 -0.00020 0.00006 2.09781 A84 3.13731 0.00044 0.00351 0.00081 0.00432 3.14163 A85 3.14216 -0.00001 -0.00018 0.00015 -0.00004 3.14212 D1 0.00769 0.00000 -0.00023 0.00030 0.00007 0.00776 D2 -3.13069 0.00000 0.00035 -0.00016 0.00018 -3.13051 D3 -0.00678 0.00000 0.00040 -0.00043 -0.00003 -0.00681 D4 -3.14059 0.00001 0.00037 -0.00010 0.00027 -3.14032 D5 -2.88175 0.00000 -0.00160 0.00113 -0.00047 -2.88222 D6 -0.80627 -0.00001 -0.00073 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-0.00001 0.00019 -0.00444 D25 3.12858 0.00002 -0.00002 0.00014 0.00012 3.12870 D26 0.01828 -0.00003 -0.00040 0.00017 -0.00023 0.01805 D27 -3.13455 -0.00000 0.00062 -0.00033 0.00029 -3.13427 D28 -0.00830 0.00000 0.00011 -0.00010 0.00001 -0.00829 D29 -3.14133 0.00001 0.00035 -0.00026 0.00009 -3.14124 D30 -0.95062 -0.00000 -0.00140 -0.00037 -0.00177 -0.95239 D31 1.21915 -0.00003 -0.00121 -0.00065 -0.00186 1.21729 D32 -3.01861 -0.00001 -0.00108 -0.00068 -0.00176 -3.02037 D33 -3.01027 0.00001 -0.00242 0.00082 -0.00160 -3.01187 D34 -0.84050 -0.00002 -0.00223 0.00054 -0.00169 -0.84219 D35 1.20492 0.00001 -0.00210 0.00051 -0.00159 1.20333 D36 1.14618 -0.00002 -0.00149 -0.00036 -0.00185 1.14432 D37 -2.96724 -0.00004 -0.00130 -0.00064 -0.00195 -2.96919 D38 -0.92182 -0.00002 -0.00117 -0.00067 -0.00184 -0.92366 D39 1.27853 0.00004 0.00090 0.00009 0.00098 1.27951 D40 -0.80903 0.00004 0.00033 0.00068 0.00101 -0.80803 D41 -2.91091 0.00005 0.00040 0.00063 0.00102 -2.90988 D42 -2.96619 0.00001 0.00196 -0.00113 0.00083 -2.96536 D43 1.22943 0.00000 0.00139 -0.00053 0.00086 1.23029 D44 -0.87244 0.00002 0.00146 -0.00058 0.00087 -0.87157 D45 -0.84654 -0.00001 0.00100 -0.00008 0.00092 -0.84562 D46 -2.93410 -0.00002 0.00043 0.00051 0.00095 -2.93315 D47 1.24722 -0.00000 0.00050 0.00046 0.00096 1.24818 D48 -3.05674 -0.00004 0.00034 -0.00027 0.00007 -3.05667 D49 0.07278 -0.00002 0.00041 -0.00012 0.00029 0.07307 D50 1.17180 0.00001 0.00011 0.00011 0.00023 1.17203 D51 -1.98187 0.00002 0.00018 0.00026 0.00045 -1.98142 D52 -0.95204 0.00001 0.00054 -0.00048 0.00006 -0.95198 D53 2.17748 0.00002 0.00061 -0.00033 0.00028 2.17775 D54 1.11529 0.00002 -0.00023 0.00021 -0.00002 1.11528 D55 -0.98329 0.00001 -0.00007 0.00004 -0.00003 -0.98332 D56 -3.07625 0.00002 -0.00026 0.00024 -0.00003 -3.07628 D57 -1.07016 0.00001 -0.00048 0.00050 0.00003 -1.07013 D58 3.11445 -0.00000 -0.00032 0.00033 0.00001 3.11445 D59 1.02148 0.00001 -0.00051 0.00053 0.00002 1.02150 D60 -3.13386 -0.00000 -0.00046 0.00037 -0.00009 -3.13395 D61 1.05074 -0.00001 -0.00030 0.00019 -0.00011 1.05063 D62 -1.04222 -0.00000 -0.00049 0.00039 -0.00010 -1.04232 D63 1.77792 0.00001 -0.00122 0.00051 -0.00071 1.77722 D64 -1.36008 0.00001 -0.00057 -0.00001 -0.00058 -1.36066 D65 -2.33103 -0.00000 -0.00127 0.00048 -0.00079 -2.33183 D66 0.81415 0.00000 -0.00063 -0.00004 -0.00067 0.81349 D67 -0.25058 0.00001 -0.00138 0.00066 -0.00072 -0.25129 D68 2.89461 0.00001 -0.00074 0.00015 -0.00059 2.89402 D69 -0.00207 0.00001 -0.00051 0.00065 0.00014 -0.00193 D70 3.12681 0.00001 -0.00016 0.00025 0.00009 3.12690 D71 -3.13212 0.00000 -0.00058 0.00051 -0.00007 -3.13219 D72 -0.00325 0.00000 -0.00023 0.00011 -0.00012 -0.00336 D73 -3.12954 -0.00001 0.00012 -0.00024 -0.00012 -3.12966 D74 0.01837 -0.00001 0.00010 -0.00028 -0.00018 0.01819 D75 0.00071 0.00000 0.00018 -0.00009 0.00009 0.00080 D76 -3.13456 -0.00000 0.00016 -0.00014 0.00003 -3.13454 D77 3.13274 -0.00000 0.00042 -0.00039 0.00002 3.13277 D78 -0.00689 0.00000 0.00033 -0.00033 0.00000 -0.00689 D79 0.00365 -0.00000 0.00008 -0.00001 0.00007 0.00372 D80 -3.13599 -0.00000 -0.00001 0.00006 0.00005 -3.13594 D81 0.00122 -0.00000 0.00001 -0.00003 -0.00002 0.00119 D82 -3.14053 0.00000 -0.00021 0.00019 -0.00002 -3.14054 D83 3.13637 0.00000 0.00003 0.00002 0.00004 3.13641 D84 -0.00538 0.00001 -0.00019 0.00024 0.00005 -0.00533 D85 0.00495 -0.00000 -0.00050 0.00050 -0.00000 0.00495 D86 3.13793 -0.00001 -0.00047 0.00013 -0.00034 3.13759 D87 -3.13371 -0.00001 0.00003 0.00004 0.00007 -3.13364 D88 -0.00074 -0.00001 0.00006 -0.00033 -0.00027 -0.00100 D89 -3.11604 -0.00004 -0.00162 -0.00096 -0.00258 -3.11863 D90 0.02507 -0.00004 -0.00158 -0.00100 -0.00258 0.02248 D91 0.02250 -0.00003 -0.00218 -0.00048 -0.00266 0.01984 D92 -3.11957 -0.00003 -0.00213 -0.00053 -0.00266 -3.12223 D93 3.14153 -0.00001 0.00016 -0.00020 -0.00004 3.14148 D94 -0.00151 -0.00000 0.00013 -0.00012 0.00001 -0.00150 D95 -0.00204 -0.00001 0.00025 -0.00027 -0.00002 -0.00206 D96 3.13811 -0.00000 0.00021 -0.00019 0.00003 3.13814 D97 3.13933 0.00001 -0.00020 0.00022 0.00002 3.13935 D98 -0.00081 0.00000 -0.00017 0.00014 -0.00003 -0.00084 D99 -0.00211 0.00000 0.00001 0.00001 0.00001 -0.00210 D100 3.14093 -0.00000 0.00004 -0.00008 -0.00003 3.14090 D101 3.14152 -0.00000 -0.00008 -0.00007 -0.00014 3.14138 D102 0.00220 -0.00001 -0.00015 -0.00021 -0.00036 0.00184 D103 0.00041 -0.00000 -0.00012 -0.00002 -0.00014 0.00026 D104 -3.13891 -0.00001 -0.00019 -0.00017 -0.00037 -3.13928 D105 -3.14103 0.00000 0.00005 0.00008 0.00013 -3.14090 D106 0.00098 0.00000 0.00012 -0.00004 0.00008 0.00106 D107 0.00010 0.00000 0.00009 0.00004 0.00013 0.00023 D108 -3.14109 -0.00000 0.00017 -0.00008 0.00008 -3.14100 D109 -0.00063 0.00000 0.00006 -0.00000 0.00006 -0.00057 D110 -3.14088 -0.00000 0.00001 -0.00005 -0.00004 -3.14092 D111 3.13872 0.00001 0.00013 0.00014 0.00028 3.13900 D112 -0.00153 0.00001 0.00008 0.00010 0.00018 -0.00135 D113 -0.00037 -0.00000 -0.00001 -0.00003 -0.00003 -0.00040 D114 3.14136 -0.00000 -0.00002 -0.00004 -0.00006 3.14130 D115 3.14081 0.00000 -0.00008 0.00010 0.00001 3.14083 D116 -0.00065 0.00000 -0.00009 0.00008 -0.00001 -0.00066 D117 0.00035 0.00000 0.00003 0.00002 0.00004 0.00039 D118 -3.14061 0.00000 -0.00004 0.00003 -0.00001 -3.14062 D119 3.14061 0.00000 0.00008 0.00006 0.00014 3.14075 D120 -0.00035 0.00000 0.00001 0.00008 0.00009 -0.00026 D121 0.00014 -0.00000 -0.00005 -0.00000 -0.00006 0.00009 D122 3.14110 -0.00000 0.00001 -0.00002 -0.00000 3.14110 D123 -3.14159 -0.00000 -0.00004 0.00002 -0.00003 3.14157 D124 -0.00063 -0.00000 0.00002 -0.00000 0.00002 -0.00060 Item Value Threshold Converged? Maximum Force 0.000439 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.016476 0.000006 NO RMS Displacement 0.003393 0.000004 NO Predicted change in Energy=-1.908425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762382 -1.441325 2.595759 2 9 0 -3.562132 -1.051674 1.718672 3 9 0 -6.946444 -0.999161 -1.524107 4 8 0 -0.807581 0.396709 -1.193594 5 7 0 -2.261330 1.998595 0.861410 6 7 0 1.601952 -1.022299 0.199666 7 7 0 -2.037380 2.786949 -0.225400 8 7 0 -3.938946 3.416147 0.840618 9 7 0 8.794709 0.583682 -1.739326 10 6 0 -1.524440 -0.146187 -0.104456 11 6 0 -0.841036 -1.499315 0.255655 12 6 0 -1.432470 0.832028 1.089096 13 6 0 -2.985693 -0.389801 -0.484901 14 6 0 -0.757604 -2.412085 -0.963037 15 6 0 0.518232 -1.303967 0.862967 16 6 0 -3.939222 -0.828266 0.434537 17 6 0 -3.438292 -0.166859 -1.787002 18 6 0 2.691411 -0.890899 1.032939 19 6 0 -5.271357 -1.040270 0.120019 20 6 0 -4.764591 -0.367070 -2.156353 21 6 0 -3.400867 2.379347 1.466968 22 6 0 2.419068 -1.081134 2.368991 23 6 0 -5.659283 -0.801530 -1.190389 24 6 0 3.999817 -0.576020 0.456779 25 6 0 -3.072827 3.617210 -0.182579 26 6 0 5.146751 -0.458353 1.258890 27 6 0 4.126354 -0.385117 -0.928400 28 6 0 6.377707 -0.160613 0.702312 29 6 0 5.353022 -0.087275 -1.497392 30 6 0 6.491924 0.027877 -0.685138 31 6 0 7.756075 0.333269 -1.263813 32 1 0 -1.479004 -1.967638 1.013747 33 1 0 -0.393025 1.153206 1.201981 34 1 0 -1.762926 0.373305 2.021886 35 1 0 -0.119696 -1.967138 -1.728036 36 1 0 -1.749766 -2.577920 -1.390596 37 1 0 -0.337837 -3.381346 -0.685210 38 1 0 -1.070807 1.331701 -1.265997 39 1 0 -2.716768 0.168153 -2.524508 40 1 0 -5.975704 -1.376485 0.870484 41 1 0 -5.104050 -0.191609 -3.170391 42 1 0 -3.782707 1.883790 2.349061 43 1 0 3.092619 -1.036856 3.213023 44 1 0 -3.194555 4.399479 -0.918725 45 1 0 5.078898 -0.602905 2.332645 46 1 0 3.242874 -0.474616 -1.550946 47 1 0 7.256628 -0.072910 1.332053 48 1 0 5.439517 0.058017 -2.569085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429733 0.000000 3 F 8.751846 4.687423 0.000000 4 O 4.494702 4.262236 6.304231 0.000000 5 N 4.897330 3.425073 6.052068 2.983700 0.000000 6 N 2.573271 5.382937 8.720493 3.124197 4.948601 7 N 5.803094 4.565010 6.334050 2.857105 1.361181 8 N 6.984128 4.568850 5.842253 4.802132 2.196425 9 N 9.349432 12.935365 15.821997 9.619603 11.445602 10 C 3.768037 2.880258 5.669312 1.412389 2.464953 11 C 2.837323 3.121724 6.379162 2.386702 3.823551 12 C 3.500792 2.912072 6.370714 2.406379 1.449044 13 C 4.964296 2.371938 4.139906 2.421779 2.835787 14 C 3.989707 4.111892 6.372825 2.818683 5.004387 15 C 1.755291 4.176752 7.842985 2.979852 4.316582 16 C 5.210739 1.356874 3.592893 3.736114 3.314918 17 C 6.203106 3.617732 3.615104 2.755064 3.617805 18 C 2.542937 6.293082 9.971883 4.342618 5.736571 19 C 6.534228 2.340356 2.347500 4.869885 4.341039 20 C 7.367770 4.114658 2.357914 4.143452 4.579256 21 C 5.762321 3.444019 5.738638 4.211243 1.345442 22 C 1.710488 6.016522 10.142768 5.028648 5.802039 23 C 7.482115 3.594892 1.344324 4.997480 4.857640 24 C 3.975547 7.681256 11.132097 5.175037 6.781912 25 C 6.929413 5.064845 6.173774 4.065110 2.090062 26 C 4.687872 8.741172 12.421068 6.496144 7.815002 27 C 4.985136 8.158683 11.105799 5.002529 7.048972 28 C 6.062775 10.031320 13.534885 7.452075 8.906203 29 C 6.297723 9.526442 12.333252 6.187048 8.239730 30 C 6.763911 10.393641 13.503644 7.326482 9.104669 31 C 8.182740 11.786225 14.765067 8.564179 10.374888 32 H 2.793489 2.382296 6.105043 3.303528 4.045521 33 H 3.163727 3.895088 7.416977 2.546159 2.078758 34 H 3.162181 2.315092 6.428576 3.354481 2.058319 35 H 4.444069 4.956636 6.898047 2.519243 5.197967 36 H 4.847037 3.909174 5.432841 3.126490 5.126180 37 H 3.967231 4.647805 7.074760 3.840939 5.919089 38 H 5.095431 4.560200 6.326346 0.974033 2.527440 39 H 6.396252 4.495241 4.500399 2.338496 3.875871 40 H 6.955759 2.578808 2.611278 5.840730 5.018746 41 H 8.320174 5.198092 2.599387 4.765867 5.397543 42 H 5.636939 3.010480 5.772527 4.859340 2.130932 43 H 2.444302 6.820485 11.100657 6.056809 6.588536 44 H 7.881874 6.066799 6.602157 4.668551 3.131140 45 H 4.405052 8.674431 12.634888 6.934279 7.925357 46 H 4.927731 7.571757 10.202847 4.158497 6.498654 47 H 6.756089 10.869822 14.516985 8.463504 9.752136 48 H 7.127358 10.032246 12.474840 6.405695 8.650849 6 7 8 9 10 6 N 0.000000 7 N 5.285432 0.000000 8 N 7.128266 2.268973 0.000000 9 N 7.620670 11.157083 13.297554 0.000000 10 C 3.261042 2.980104 4.406044 10.473316 0.000000 11 C 2.489753 4.476015 5.839605 10.058151 1.558100 12 C 3.665697 2.432187 3.608578 10.613992 1.545939 13 C 4.681364 3.325414 4.141369 11.886930 1.529492 14 C 2.975044 5.404802 6.880581 10.041111 2.541553 15 C 1.301443 4.944825 6.492027 8.878920 2.539463 16 C 5.549542 4.137910 4.263794 12.995086 2.566498 17 C 5.484768 3.623001 4.471350 12.256096 2.548375 18 C 1.377872 6.121392 7.908810 6.863678 4.429635 19 C 6.873794 5.022502 4.706828 14.281057 3.858647 20 C 6.820046 4.595008 4.896556 13.598987 3.841569 21 C 6.181055 2.211186 1.325442 12.737221 3.516912 22 C 2.318860 6.446151 7.936360 7.765222 4.747981 23 C 7.396387 5.189082 4.987319 14.530590 4.325003 24 C 2.452555 6.944255 8.894307 5.399887 5.569305 25 C 6.597327 1.327900 1.355552 12.347638 4.070228 26 C 3.742405 8.021648 9.886182 4.835569 6.816228 27 C 2.837453 6.967627 9.090000 4.836291 5.715544 28 C 4.878831 8.964511 10.919967 3.515319 7.943237 29 C 4.221943 8.031012 10.202006 3.514815 7.017352 30 C 5.079131 8.976238 11.073001 2.592885 8.039253 31 C 6.469356 10.149414 12.276249 1.169435 9.364932 32 H 3.323956 4.945035 5.921692 10.937907 2.137786 33 H 3.117273 2.722212 4.221972 9.663855 2.162244 34 H 4.073156 3.309275 3.922926 11.209577 2.201835 35 H 2.751877 5.341982 7.082684 9.272185 2.815170 36 H 4.022798 5.497474 6.760153 11.013777 2.760119 37 H 3.179763 6.414650 7.842324 10.011793 3.494504 38 H 3.851380 2.033434 4.124193 9.905149 1.933679 39 H 5.243057 3.550430 4.833969 11.545703 2.716083 40 H 7.615531 5.834856 5.207552 15.126746 4.719946 41 H 7.551013 5.191266 5.519199 13.993731 4.713345 42 H 6.485353 3.238783 2.155906 13.288964 3.903885 43 H 3.361936 7.263685 8.654504 7.724360 5.754667 44 H 7.324818 2.102381 2.148569 12.608574 4.910743 45 H 4.100566 8.287105 9.985010 5.638811 7.053519 46 H 2.461143 6.346334 8.510943 5.654940 4.992744 47 H 5.844570 9.847996 11.736946 3.497166 8.898095 48 H 4.853861 8.297223 10.528945 3.496017 7.390047 11 12 13 14 15 11 C 0.000000 12 C 2.545501 0.000000 13 C 2.525667 2.526427 0.000000 14 C 1.524900 3.897558 3.046740 0.000000 15 C 1.501532 2.901525 3.863927 2.487965 0.000000 16 C 3.175068 3.077146 1.395291 3.818951 4.503192 17 C 3.562811 3.645962 1.396430 3.592498 4.895858 18 C 3.667769 4.469679 5.897834 4.265399 2.218609 19 C 4.456104 4.379687 2.452203 4.840336 5.843017 20 C 4.742789 4.803520 2.441055 4.654249 6.156484 21 C 4.802502 2.532108 3.413260 5.987452 5.412112 22 C 3.907601 4.486944 6.150941 4.792190 2.435352 23 C 5.078725 5.072526 2.795590 5.164498 6.529197 24 C 4.932219 5.647315 7.051155 5.293398 3.579990 25 C 5.599264 3.473495 4.019344 6.505518 6.181169 26 C 6.159844 6.706718 8.317581 6.604198 4.721759 27 C 5.226700 6.037570 7.125863 5.287990 4.131807 28 C 7.355398 7.882500 9.441147 7.665192 5.972145 29 C 6.590401 7.319695 8.405404 6.559727 5.516052 30 C 7.549153 8.160305 9.488928 7.654168 6.313116 31 C 8.920621 9.498121 10.794217 8.950428 7.719463 32 H 1.095917 2.801067 2.646815 2.150727 2.110010 33 H 2.851686 1.093775 3.456641 4.187065 2.642540 34 H 2.734257 1.090746 2.891621 4.204621 3.059415 35 H 2.161995 4.182695 3.499616 1.090930 2.749554 36 H 2.167792 4.228155 2.671266 1.093021 3.441703 37 H 2.163441 4.700947 4.000075 1.092181 2.728591 38 H 3.222246 2.434530 2.690811 3.769059 3.742229 39 H 3.745413 3.892079 2.131579 3.596407 4.909923 40 H 5.172805 5.056312 3.427941 5.626974 6.494345 41 H 5.623270 5.715904 3.426160 5.356726 7.008236 42 H 4.947845 2.866588 3.719649 6.210940 5.555929 43 H 4.943029 5.336686 7.144172 5.844222 3.495937 44 H 6.458637 4.456792 4.813422 7.234507 7.034807 45 H 6.337433 6.782577 8.545267 6.942578 4.842635 46 H 4.581718 5.525937 6.319707 4.483664 3.733426 47 H 8.292493 8.739472 10.407059 8.658354 6.865969 48 H 7.060438 7.823400 8.690715 6.861858 6.152481 16 17 18 19 20 16 C 0.000000 17 C 2.371419 0.000000 18 C 6.657875 6.785982 0.000000 19 C 1.385082 2.785625 8.016321 0.000000 20 C 2.758016 1.391250 8.126374 2.427320 0.000000 21 C 3.412407 4.131935 6.928112 4.123928 4.746684 22 C 6.650857 7.239948 1.376734 8.012626 8.520187 23 C 2.366372 2.385699 8.642064 1.387319 1.386476 24 C 7.943076 7.779937 1.463910 9.288897 9.148058 25 C 4.570965 4.126368 7.418017 5.159187 4.757345 26 C 9.130788 9.114022 2.503367 10.496315 10.483651 27 C 8.191916 7.616344 2.482283 9.478680 8.975361 28 C 10.341976 10.126724 3.772454 11.696732 11.505016 29 C 9.519832 8.796442 3.759329 10.788959 10.142909 30 C 10.525941 9.993058 4.270811 11.839087 11.359119 31 C 11.874912 11.217741 5.694250 13.172532 12.571960 32 H 2.772422 3.863394 4.307215 4.005085 4.838020 33 H 4.134091 4.466570 3.704144 5.457115 5.718413 34 H 2.949528 4.195981 4.734696 4.233719 5.197676 35 H 4.534593 3.775918 4.084556 5.551036 4.931402 36 H 3.344565 2.970096 5.333256 4.128914 3.816204 37 H 4.554341 4.599966 4.281438 5.519841 5.553942 38 H 3.973043 2.849932 4.937544 5.019154 4.162042 39 H 3.353087 1.084778 6.559376 3.870366 2.148391 40 H 2.153568 3.868319 8.682227 1.082748 3.412837 41 H 3.841571 2.165439 8.884042 3.402208 1.083647 42 H 3.323423 4.629341 7.165562 3.966715 5.131201 43 H 7.563747 8.271030 2.221494 8.917554 9.540155 44 H 5.451162 4.654542 8.151177 5.914640 5.168823 45 H 9.218464 9.471227 2.733545 10.593147 10.821321 46 H 7.459873 6.692415 2.674670 8.695069 8.031039 47 H 11.257137 11.140854 4.647556 12.623598 12.520592 48 H 9.887769 8.915027 4.628942 11.097763 10.221295 21 22 23 24 25 21 C 0.000000 22 C 6.830828 0.000000 23 C 4.720167 8.832164 0.000000 24 C 8.032733 2.531889 9.801135 0.000000 25 C 2.088281 7.664585 5.218304 8.247076 0.000000 26 C 9.008752 3.010056 11.085447 1.404523 9.287062 27 C 8.368937 3.777838 9.797996 1.403987 8.270615 28 C 10.131959 4.392722 12.201730 2.426357 10.216045 29 C 9.565679 4.954267 11.039713 2.426689 9.297681 30 C 10.393665 5.210160 12.189956 2.807002 10.228408 31 C 11.667088 6.609195 13.463469 4.230452 11.367430 32 H 4.774437 4.221082 4.867521 5.680166 5.929755 33 H 3.258950 3.776513 6.105564 4.779394 3.894826 34 H 2.648582 4.441278 5.184646 6.046485 4.135024 35 H 6.313958 4.900608 5.686364 4.866109 6.503411 36 H 5.955359 5.809823 4.298833 6.362241 6.448987 37 H 6.870197 4.713772 5.935355 5.290485 7.530776 38 H 3.741101 5.586962 5.060682 5.684944 3.225745 39 H 4.614027 7.203045 3.373212 7.386094 4.184184 40 H 4.592587 8.532581 2.162844 10.016132 5.871339 41 H 5.569178 9.384738 2.144924 9.807371 5.249760 42 H 1.081419 6.874095 4.822882 8.378489 3.149266 43 H 7.542182 1.080750 9.800061 2.938070 8.438197 44 H 3.132895 8.506407 5.761874 8.854750 1.081052 45 H 9.030483 2.702724 11.303086 2.164257 9.517686 46 H 7.835317 4.051225 8.915452 2.148070 7.648761 47 H 10.936817 5.049133 13.180075 3.409698 11.072883 48 H 9.991530 5.899608 11.217085 3.410366 9.530124 26 27 28 29 30 26 C 0.000000 27 C 2.414708 0.000000 28 C 1.383358 2.788945 0.000000 29 C 2.788788 1.384621 2.427768 0.000000 30 C 2.413535 2.413641 1.404845 1.403608 0.000000 31 C 3.714737 3.715301 2.451421 2.450731 1.423450 32 H 6.799902 6.139735 8.067852 7.517856 8.390708 33 H 5.769703 5.227786 6.915099 6.468575 7.227039 34 H 7.001247 6.630461 8.264154 7.951991 8.694242 35 H 6.239682 4.601211 7.168428 5.791176 6.984357 36 H 7.685981 6.288942 8.733811 7.527570 8.672560 37 H 6.511845 5.381964 7.576072 6.625437 7.633377 38 H 6.945313 5.483787 7.847394 6.582751 7.696249 39 H 8.748802 7.048545 9.655564 8.138901 9.391643 40 H 11.167042 10.308752 12.414241 11.645124 12.642544 41 H 11.169987 9.500753 12.117323 10.590569 11.861334 42 H 9.295662 8.856801 10.494064 10.106524 10.872847 43 H 2.893572 4.317957 4.226497 5.310286 5.280586 44 H 9.895349 8.745751 10.726155 9.670930 10.629832 45 H 1.085564 3.404290 2.130848 3.874300 3.391392 46 H 3.394140 1.084485 3.873363 2.146071 3.399771 47 H 2.146043 3.873724 1.084790 3.410232 2.159627 48 H 3.873725 2.147699 3.410284 1.084950 2.158177 31 32 33 34 35 31 C 0.000000 32 H 9.786120 0.000000 33 H 8.553378 3.309750 0.000000 34 H 10.070194 2.564561 1.776828 0.000000 35 H 8.217977 3.060245 4.289086 4.715909 0.000000 36 H 9.942440 2.495320 4.741677 4.511645 1.773147 37 H 8.924381 2.487426 4.911893 4.843207 1.770610 38 H 8.883171 4.031066 2.565573 3.493956 3.464163 39 H 10.549742 4.314269 4.500759 4.649903 3.455230 40 H 14.001437 4.537653 6.138040 4.704784 6.433818 41 H 13.011278 5.813971 6.566576 6.200160 5.484220 42 H 12.190179 4.682265 3.652327 2.543250 6.698508 43 H 6.608111 5.157800 4.581525 5.194581 5.966444 44 H 11.686293 6.871517 4.783750 5.187180 7.116428 45 H 4.580198 6.827009 5.856984 6.918100 6.736144 46 H 4.593921 5.576997 4.842331 6.208231 3.683186 47 H 2.674500 8.944416 7.748385 9.056894 8.207460 48 H 2.673189 8.050211 7.031282 8.547023 5.976074 36 37 38 39 40 36 H 0.000000 37 H 1.771047 0.000000 38 H 3.970094 4.804932 0.000000 39 H 3.124383 4.652018 2.376316 0.000000 40 H 4.941101 6.182652 5.996402 4.953034 0.000000 41 H 4.484793 6.250387 4.713198 2.499141 4.300278 42 H 6.166420 6.985383 4.552784 5.275538 4.198192 43 H 6.856885 5.697445 6.557880 8.253501 9.372156 44 H 7.141021 8.291960 3.747288 4.550927 6.655661 45 H 8.024578 6.794718 7.383210 9.217313 11.177681 46 H 5.419969 4.692555 4.685277 6.072751 9.573864 47 H 9.736685 8.525902 8.835665 10.695784 13.304396 48 H 7.747438 6.982552 6.760520 8.157150 12.008151 41 42 43 44 45 41 H 0.000000 42 H 6.042977 0.000000 43 H 10.423425 7.519754 0.000000 44 H 5.458411 4.165698 9.281898 0.000000 45 H 11.582098 9.203910 2.215555 10.200259 0.000000 46 H 8.507281 8.374420 4.799384 8.099198 4.297641 47 H 13.155700 11.257437 4.669712 11.588593 2.454504 48 H 10.563649 10.609949 6.335570 9.804039 4.959216 46 47 48 46 H 0.000000 47 H 4.958152 0.000000 48 H 2.479021 4.305568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934623 0.0605475 0.0593936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6668327040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000013 -0.000006 -0.000371 Rot= 1.000000 -0.000037 -0.000005 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2743 1899. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.29002452 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072064 -0.000002221 0.000149333 2 9 0.000012778 0.000009998 0.000036710 3 9 0.000061998 0.000005227 0.000000971 4 8 -0.000009813 -0.000062908 0.000028126 5 7 0.000120291 -0.000068456 -0.000078230 6 7 -0.000047146 0.000022750 -0.000062471 7 7 0.000081259 -0.000005979 0.000050927 8 7 -0.000138374 0.000044067 0.000044616 9 7 0.000110514 0.000035463 -0.000072801 10 6 0.000005526 0.000143028 -0.000091566 11 6 -0.000012225 -0.000107444 0.000089077 12 6 -0.000067221 -0.000027777 0.000044706 13 6 0.000008894 -0.000054765 0.000185880 14 6 -0.000019277 -0.000002375 0.000012318 15 6 -0.000013243 0.000004122 -0.000163951 16 6 -0.000033140 0.000017628 -0.000145015 17 6 -0.000099797 -0.000008929 -0.000148640 18 6 0.000053798 -0.000009759 0.000043541 19 6 0.000050030 -0.000017054 0.000060014 20 6 0.000106222 0.000047800 -0.000016310 21 6 -0.000128871 0.000100169 -0.000009267 22 6 -0.000038999 -0.000020714 -0.000040343 23 6 -0.000121003 -0.000021942 0.000009269 24 6 -0.000040283 0.000001578 0.000024291 25 6 0.000024686 -0.000068764 0.000052658 26 6 0.000009929 -0.000006182 0.000107204 27 6 0.000033549 -0.000002448 -0.000056384 28 6 0.000121565 0.000007166 0.000077596 29 6 -0.000043957 0.000007023 -0.000117940 30 6 0.000000716 0.000012112 -0.000040290 31 6 -0.000188008 -0.000058980 0.000143594 32 1 0.000013950 0.000050652 -0.000039257 33 1 -0.000014390 -0.000009990 -0.000022459 34 1 0.000054567 0.000030438 -0.000001745 35 1 0.000026087 0.000002005 -0.000035226 36 1 0.000026183 0.000007446 0.000006639 37 1 -0.000009769 0.000019512 0.000003152 38 1 0.000020904 0.000005336 0.000016527 39 1 -0.000017243 0.000009721 0.000010664 40 1 -0.000005861 0.000001429 0.000001440 41 1 -0.000005351 0.000000313 -0.000015700 42 1 0.000056473 -0.000002369 -0.000025138 43 1 -0.000018527 -0.000024494 0.000001592 44 1 0.000007742 -0.000026644 0.000024351 45 1 0.000014221 0.000023463 -0.000052531 46 1 0.000022473 0.000006371 -0.000008031 47 1 -0.000028804 -0.000005570 0.000007551 48 1 -0.000015117 0.000000948 0.000010546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188008 RMS 0.000059894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136408 RMS 0.000032488 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= -1.89D-06 DEPred=-1.91D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-03 DXNew= 5.0454D-01 2.8306D-02 Trust test= 9.89D-01 RLast= 9.44D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00171 0.00393 0.00476 0.00687 0.00850 Eigenvalues --- 0.00992 0.01073 0.01283 0.01504 0.01655 Eigenvalues --- 0.01689 0.01761 0.01771 0.01803 0.01957 Eigenvalues --- 0.02036 0.02044 0.02119 0.02127 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02208 Eigenvalues --- 0.02213 0.02231 0.02240 0.02259 0.02261 Eigenvalues --- 0.02272 0.02333 0.02416 0.02458 0.02515 Eigenvalues --- 0.02696 0.02815 0.03895 0.04930 0.05016 Eigenvalues --- 0.05400 0.05549 0.05659 0.05686 0.05916 Eigenvalues --- 0.06725 0.07414 0.08879 0.09294 0.12759 Eigenvalues --- 0.14945 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16016 0.16030 0.16140 0.16237 0.17017 Eigenvalues --- 0.17391 0.18968 0.19114 0.22008 0.22304 Eigenvalues --- 0.22423 0.22869 0.23307 0.23631 0.24078 Eigenvalues --- 0.24235 0.24439 0.24854 0.24918 0.24997 Eigenvalues --- 0.25009 0.25098 0.25517 0.26136 0.26525 Eigenvalues --- 0.27391 0.27963 0.28787 0.29378 0.29820 Eigenvalues --- 0.30384 0.32229 0.33076 0.33606 0.34318 Eigenvalues --- 0.34389 0.34525 0.34608 0.34923 0.35165 Eigenvalues --- 0.35353 0.35367 0.35403 0.35426 0.35504 Eigenvalues --- 0.35605 0.35667 0.35844 0.35902 0.36494 Eigenvalues --- 0.36757 0.39196 0.41410 0.41994 0.42228 Eigenvalues --- 0.42877 0.43276 0.44642 0.45184 0.45922 Eigenvalues --- 0.46671 0.46734 0.47061 0.47379 0.47491 Eigenvalues --- 0.48013 0.48117 0.48476 0.50023 0.51931 Eigenvalues --- 0.52778 0.53159 0.54853 0.55798 0.59862 Eigenvalues --- 0.62020 0.65048 1.23437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.42982570D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88066 -0.52844 0.42237 -0.48707 -0.23501 RFO-DIIS coefs: -0.16319 0.03365 0.06067 0.01637 Iteration 1 RMS(Cart)= 0.00720369 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31702 0.00013 -0.00012 0.00011 -0.00002 3.31700 R2 3.23235 -0.00006 0.00055 -0.00046 0.00009 3.23244 R3 2.56412 0.00004 0.00023 -0.00017 0.00006 2.56418 R4 2.54040 -0.00006 -0.00041 0.00027 -0.00014 2.54026 R5 2.66903 -0.00005 -0.00001 0.00006 0.00004 2.66907 R6 1.84066 -0.00000 -0.00001 -0.00002 -0.00002 1.84063 R7 2.57226 -0.00010 0.00021 -0.00031 -0.00011 2.57215 R8 2.73830 -0.00004 -0.00025 0.00011 -0.00015 2.73815 R9 2.54252 0.00013 0.00001 0.00011 0.00012 2.54263 R10 2.45937 0.00002 -0.00030 0.00028 -0.00002 2.45936 R11 2.60380 0.00007 -0.00026 0.00019 -0.00006 2.60374 R12 2.50937 0.00003 0.00007 0.00002 0.00009 2.50946 R13 2.50472 -0.00002 -0.00022 0.00013 -0.00009 2.50464 R14 2.56162 0.00004 -0.00017 0.00013 -0.00004 2.56159 R15 2.20991 0.00014 -0.00017 0.00017 -0.00000 2.20991 R16 2.94438 0.00005 0.00033 -0.00028 0.00005 2.94443 R17 2.92140 0.00002 0.00014 -0.00004 0.00010 2.92150 R18 2.89032 0.00005 -0.00002 0.00010 0.00008 2.89040 R19 2.88164 -0.00001 0.00006 -0.00008 -0.00002 2.88162 R20 2.83748 -0.00002 0.00011 -0.00007 0.00004 2.83752 R21 2.07098 -0.00006 0.00034 -0.00025 0.00009 2.07108 R22 2.06694 -0.00002 0.00005 -0.00008 -0.00003 2.06691 R23 2.06121 -0.00003 0.00006 -0.00010 -0.00004 2.06117 R24 2.63672 -0.00006 -0.00002 -0.00002 -0.00004 2.63668 R25 2.63887 0.00014 -0.00022 0.00025 0.00003 2.63890 R26 2.06156 0.00004 -0.00016 0.00017 0.00001 2.06157 R27 2.06551 -0.00003 0.00003 -0.00008 -0.00006 2.06545 R28 2.06392 -0.00002 0.00001 -0.00004 -0.00003 2.06389 R29 2.61743 -0.00003 -0.00010 0.00002 -0.00009 2.61734 R30 2.62908 -0.00006 0.00005 -0.00006 -0.00001 2.62907 R31 2.04993 -0.00002 0.00006 -0.00006 0.00000 2.04994 R32 2.60165 -0.00001 -0.00003 0.00003 0.00000 2.60165 R33 2.76639 -0.00001 0.00018 -0.00011 0.00007 2.76646 R34 2.62165 0.00003 0.00016 -0.00006 0.00010 2.62175 R35 2.04610 0.00001 0.00002 -0.00001 0.00001 2.04611 R36 2.62006 0.00007 -0.00006 0.00008 0.00001 2.62007 R37 2.04780 0.00002 0.00002 0.00000 0.00002 2.04782 R38 2.04359 -0.00004 0.00017 -0.00018 -0.00000 2.04358 R39 2.04232 -0.00001 0.00004 -0.00006 -0.00002 2.04230 R40 2.65416 0.00007 -0.00021 0.00023 0.00003 2.65419 R41 2.65315 0.00008 0.00006 0.00003 0.00009 2.65324 R42 2.04289 -0.00003 0.00012 -0.00013 -0.00002 2.04288 R43 2.61417 0.00000 -0.00014 0.00009 -0.00005 2.61412 R44 2.05142 -0.00006 0.00021 -0.00022 -0.00002 2.05140 R45 2.61655 -0.00004 -0.00004 -0.00001 -0.00005 2.61651 R46 2.04938 -0.00001 -0.00001 -0.00001 -0.00001 2.04937 R47 2.65477 0.00006 -0.00006 0.00011 0.00005 2.65482 R48 2.04996 -0.00002 0.00012 -0.00011 0.00002 2.04997 R49 2.65243 0.00006 -0.00012 0.00015 0.00002 2.65246 R50 2.05026 -0.00001 0.00013 -0.00011 0.00003 2.05029 R51 2.68993 -0.00010 0.00025 -0.00029 -0.00003 2.68990 A1 1.55816 -0.00002 0.00001 -0.00003 -0.00002 1.55814 A2 1.86412 0.00000 0.00018 -0.00029 -0.00010 1.86401 A3 2.09164 -0.00000 0.00028 -0.00016 0.00011 2.09175 A4 1.91219 -0.00001 -0.00006 0.00008 0.00001 1.91221 A5 2.26734 0.00001 -0.00034 0.00013 -0.00020 2.26714 A6 1.95069 -0.00004 0.00039 -0.00036 0.00003 1.95072 A7 1.78041 -0.00004 0.00044 -0.00052 -0.00008 1.78033 A8 1.78578 -0.00012 0.00092 -0.00099 -0.00007 1.78571 A9 1.86442 -0.00002 0.00080 -0.00070 0.00010 1.86452 A10 1.89857 0.00002 -0.00013 0.00008 -0.00005 1.89852 A11 1.93298 0.00001 -0.00024 0.00032 0.00008 1.93306 A12 1.92302 -0.00003 0.00018 -0.00027 -0.00009 1.92294 A13 1.91581 -0.00001 -0.00064 0.00030 -0.00034 1.91547 A14 1.92801 0.00001 0.00006 0.00024 0.00030 1.92831 A15 1.93812 0.00002 -0.00010 0.00016 0.00005 1.93817 A16 1.95795 0.00001 0.00016 -0.00019 -0.00003 1.95792 A17 1.85008 -0.00002 -0.00025 -0.00002 -0.00026 1.84981 A18 1.93006 -0.00003 0.00005 -0.00016 -0.00012 1.92995 A19 1.90593 0.00001 0.00018 0.00001 0.00020 1.90612 A20 1.87841 0.00002 -0.00004 0.00021 0.00017 1.87858 A21 1.93272 0.00002 -0.00002 -0.00004 -0.00006 1.93266 A22 1.90013 -0.00000 0.00037 -0.00027 0.00010 1.90023 A23 1.87512 -0.00001 -0.00018 0.00019 0.00001 1.87513 A24 1.89866 -0.00001 -0.00012 -0.00005 -0.00016 1.89850 A25 1.95639 0.00001 -0.00006 0.00028 0.00022 1.95661 A26 1.89985 -0.00001 0.00003 -0.00013 -0.00010 1.89975 A27 2.14010 0.00000 -0.00003 -0.00003 -0.00006 2.14004 A28 2.11316 0.00003 -0.00012 0.00016 0.00004 2.11320 A29 2.02987 -0.00003 0.00015 -0.00013 0.00002 2.02989 A30 1.92653 0.00003 -0.00076 0.00063 -0.00013 1.92640 A31 1.93240 -0.00000 0.00004 -0.00004 -0.00001 1.93240 A32 1.92724 -0.00002 0.00022 -0.00024 -0.00002 1.92722 A33 1.89479 -0.00001 0.00025 -0.00013 0.00011 1.89491 A34 1.89189 -0.00000 0.00011 -0.00012 -0.00001 1.89188 A35 1.88992 0.00001 0.00016 -0.00011 0.00005 1.88997 A36 1.98695 -0.00000 -0.00014 0.00014 0.00001 1.98695 A37 2.11182 -0.00002 0.00061 -0.00030 0.00031 2.11213 A38 2.18441 0.00002 -0.00047 0.00016 -0.00031 2.18410 A39 2.07768 -0.00003 -0.00004 -0.00005 -0.00009 2.07759 A40 2.04540 -0.00002 0.00019 -0.00011 0.00008 2.04548 A41 2.16004 0.00005 -0.00015 0.00016 0.00001 2.16005 A42 2.13359 0.00000 -0.00005 0.00004 -0.00001 2.13358 A43 2.05745 0.00001 -0.00054 0.00042 -0.00013 2.05732 A44 2.09213 -0.00001 0.00060 -0.00046 0.00014 2.09227 A45 2.00126 0.00001 -0.00009 0.00009 -0.00000 2.00126 A46 2.08195 0.00003 -0.00007 0.00011 0.00004 2.08199 A47 2.19996 -0.00004 0.00016 -0.00020 -0.00004 2.19992 A48 2.04551 -0.00001 0.00015 -0.00013 0.00002 2.04553 A49 2.11273 0.00001 0.00011 -0.00003 0.00008 2.11281 A50 2.12495 0.00000 -0.00026 0.00016 -0.00010 2.12485 A51 2.06611 -0.00000 0.00008 -0.00007 0.00001 2.06612 A52 2.12205 0.00000 0.00012 -0.00010 0.00002 2.12207 A53 2.09502 -0.00000 -0.00020 0.00017 -0.00003 2.09499 A54 1.93105 0.00006 -0.00046 0.00050 0.00004 1.93109 A55 2.13708 -0.00008 0.00008 -0.00032 -0.00024 2.13684 A56 2.21501 0.00001 0.00040 -0.00019 0.00020 2.21521 A57 1.92767 0.00004 -0.00017 0.00016 -0.00001 1.92766 A58 2.10449 -0.00004 0.00026 -0.00033 -0.00008 2.10441 A59 2.25099 -0.00000 -0.00010 0.00018 0.00008 2.25107 A60 2.06794 0.00002 -0.00003 0.00001 -0.00002 2.06792 A61 2.08401 -0.00001 0.00020 -0.00014 0.00006 2.08407 A62 2.13124 -0.00001 -0.00017 0.00013 -0.00004 2.13120 A63 2.12129 -0.00003 -0.00004 -0.00002 -0.00006 2.12123 A64 2.09221 0.00001 0.00002 0.00002 0.00003 2.09224 A65 2.06969 0.00002 0.00002 0.00001 0.00003 2.06972 A66 2.01510 0.00011 -0.00084 0.00094 0.00010 2.01520 A67 2.11564 -0.00006 0.00041 -0.00049 -0.00008 2.11556 A68 2.15242 -0.00005 0.00043 -0.00045 -0.00002 2.15240 A69 2.11168 -0.00001 0.00002 -0.00001 0.00000 2.11169 A70 2.09749 0.00002 -0.00013 0.00018 0.00005 2.09754 A71 2.07401 -0.00001 0.00011 -0.00016 -0.00005 2.07396 A72 2.11125 0.00001 -0.00025 0.00019 -0.00006 2.11120 A73 2.07341 0.00002 -0.00018 0.00022 0.00004 2.07345 A74 2.09853 -0.00002 0.00043 -0.00041 0.00001 2.09854 A75 2.09276 -0.00005 0.00020 -0.00022 -0.00002 2.09273 A76 2.09994 0.00000 0.00011 -0.00012 -0.00001 2.09993 A77 2.09049 0.00005 -0.00030 0.00034 0.00004 2.09052 A78 2.09288 -0.00005 0.00037 -0.00034 0.00003 2.09291 A79 2.10058 0.00001 -0.00002 0.00000 -0.00002 2.10056 A80 2.08972 0.00004 -0.00035 0.00034 -0.00001 2.08971 A81 2.08811 0.00008 -0.00036 0.00038 0.00002 2.08813 A82 2.09727 -0.00006 0.00007 -0.00012 -0.00004 2.09722 A83 2.09781 -0.00003 0.00029 -0.00026 0.00003 2.09783 A84 3.14163 0.00005 0.00323 -0.00167 0.00156 3.14320 A85 3.14212 -0.00001 -0.00007 -0.00021 -0.00027 3.14185 D1 0.00776 -0.00000 0.00002 -0.00010 -0.00007 0.00769 D2 -3.13051 -0.00000 0.00031 -0.00021 0.00010 -3.13041 D3 -0.00681 0.00000 0.00016 0.00011 0.00028 -0.00654 D4 -3.14032 0.00001 0.00138 -0.00022 0.00115 -3.13917 D5 -2.88222 0.00002 -0.00262 0.00080 -0.00182 -2.88404 D6 -0.80678 -0.00001 -0.00203 0.00014 -0.00189 -0.80867 D7 1.31531 0.00003 -0.00220 0.00069 -0.00151 1.31380 D8 3.00731 -0.00001 -0.00055 -0.00004 -0.00060 3.00671 D9 0.01561 -0.00002 0.00022 -0.00033 -0.00011 0.01549 D10 -1.03182 -0.00001 -0.00059 -0.00056 -0.00115 -1.03297 D11 1.05484 -0.00002 -0.00052 -0.00081 -0.00132 1.05351 D12 3.10960 -0.00004 -0.00038 -0.00100 -0.00139 3.10821 D13 1.92528 -0.00001 -0.00149 -0.00022 -0.00171 1.92357 D14 -2.27125 -0.00001 -0.00142 -0.00047 -0.00189 -2.27314 D15 -0.21648 -0.00003 -0.00129 -0.00066 -0.00195 -0.21843 D16 -0.02233 0.00002 -0.00020 0.00041 0.00021 -0.02212 D17 3.12942 0.00001 -0.00169 0.00090 -0.00079 3.12863 D18 -2.99425 0.00001 0.00060 0.00012 0.00072 -2.99353 D19 0.15751 0.00000 -0.00090 0.00061 -0.00028 0.15722 D20 -0.00632 -0.00000 -0.00021 0.00005 -0.00016 -0.00648 D21 3.13179 -0.00000 -0.00051 0.00017 -0.00033 3.13145 D22 0.00090 0.00000 0.00034 0.00004 0.00038 0.00128 D23 3.13971 0.00001 -0.00049 0.00039 -0.00009 3.13962 D24 -0.00444 0.00001 -0.00017 0.00015 -0.00002 -0.00447 D25 3.12870 0.00001 -0.00030 0.00029 -0.00001 3.12869 D26 0.01805 -0.00001 0.00010 -0.00031 -0.00021 0.01784 D27 -3.13427 -0.00001 0.00167 -0.00082 0.00085 -3.13342 D28 -0.00829 0.00000 0.00005 0.00009 0.00014 -0.00815 D29 -3.14124 0.00000 0.00019 -0.00006 0.00013 -3.14111 D30 -0.95239 0.00001 -0.00031 -0.00002 -0.00033 -0.95272 D31 1.21729 -0.00001 -0.00021 -0.00026 -0.00047 1.21682 D32 -3.02037 -0.00000 -0.00033 -0.00011 -0.00044 -3.02081 D33 -3.01187 0.00000 -0.00071 0.00043 -0.00028 -3.01215 D34 -0.84219 -0.00002 -0.00061 0.00019 -0.00042 -0.84261 D35 1.20333 -0.00001 -0.00073 0.00034 -0.00039 1.20294 D36 1.14432 0.00001 -0.00048 0.00011 -0.00037 1.14395 D37 -2.96919 -0.00001 -0.00038 -0.00013 -0.00051 -2.96969 D38 -0.92366 -0.00000 -0.00050 0.00002 -0.00048 -0.92414 D39 1.27951 0.00002 0.00124 0.00020 0.00144 1.28095 D40 -0.80803 0.00002 0.00088 0.00058 0.00146 -0.80657 D41 -2.90988 0.00004 0.00095 0.00060 0.00155 -2.90833 D42 -2.96536 0.00000 0.00223 -0.00075 0.00148 -2.96388 D43 1.23029 0.00000 0.00187 -0.00037 0.00150 1.23179 D44 -0.87157 0.00001 0.00194 -0.00035 0.00159 -0.86997 D45 -0.84562 -0.00002 0.00159 -0.00040 0.00119 -0.84443 D46 -2.93315 -0.00002 0.00122 -0.00001 0.00121 -2.93194 D47 1.24818 -0.00001 0.00130 0.00000 0.00130 1.24948 D48 -3.05667 -0.00002 0.00191 -0.00051 0.00140 -3.05527 D49 0.07307 -0.00001 0.00232 -0.00026 0.00206 0.07513 D50 1.17203 0.00000 0.00146 -0.00002 0.00144 1.17347 D51 -1.98142 0.00001 0.00188 0.00023 0.00211 -1.97931 D52 -0.95198 0.00003 0.00162 -0.00004 0.00158 -0.95040 D53 2.17775 0.00004 0.00204 0.00021 0.00225 2.18000 D54 1.11528 0.00001 -0.00067 0.00004 -0.00064 1.11464 D55 -0.98332 0.00000 -0.00051 -0.00018 -0.00069 -0.98401 D56 -3.07628 0.00001 -0.00088 0.00014 -0.00074 -3.07702 D57 -1.07013 0.00001 -0.00084 0.00028 -0.00055 -1.07069 D58 3.11445 0.00000 -0.00067 0.00007 -0.00061 3.11385 D59 1.02150 0.00001 -0.00105 0.00039 -0.00066 1.02084 D60 -3.13395 -0.00000 -0.00092 0.00011 -0.00081 -3.13476 D61 1.05063 -0.00001 -0.00076 -0.00010 -0.00086 1.04977 D62 -1.04232 -0.00000 -0.00113 0.00022 -0.00092 -1.04324 D63 1.77722 -0.00000 -0.00385 0.00091 -0.00295 1.77427 D64 -1.36066 -0.00000 -0.00353 0.00078 -0.00276 -1.36341 D65 -2.33183 0.00001 -0.00384 0.00085 -0.00299 -2.33481 D66 0.81349 0.00001 -0.00352 0.00072 -0.00280 0.81069 D67 -0.25129 0.00001 -0.00361 0.00090 -0.00271 -0.25401 D68 2.89402 0.00001 -0.00329 0.00077 -0.00252 2.89150 D69 -0.00193 0.00002 0.00002 0.00051 0.00053 -0.00140 D70 3.12690 0.00001 -0.00001 0.00043 0.00041 3.12732 D71 -3.13219 0.00001 -0.00038 0.00027 -0.00011 -3.13230 D72 -0.00336 0.00001 -0.00041 0.00019 -0.00022 -0.00359 D73 -3.12966 -0.00001 -0.00035 -0.00014 -0.00049 -3.13015 D74 0.01819 -0.00001 -0.00044 -0.00016 -0.00059 0.01760 D75 0.00080 -0.00000 0.00003 0.00010 0.00013 0.00093 D76 -3.13454 -0.00000 -0.00005 0.00008 0.00003 -3.13451 D77 3.13277 -0.00001 0.00037 -0.00030 0.00007 3.13284 D78 -0.00689 -0.00001 0.00025 -0.00023 0.00002 -0.00687 D79 0.00372 -0.00000 0.00040 -0.00022 0.00018 0.00390 D80 -3.13594 0.00000 0.00028 -0.00015 0.00013 -3.13581 D81 0.00119 -0.00000 0.00032 -0.00034 -0.00001 0.00118 D82 -3.14054 0.00000 -0.00020 0.00019 -0.00001 -3.14055 D83 3.13641 -0.00000 0.00040 -0.00031 0.00009 3.13650 D84 -0.00533 0.00001 -0.00012 0.00021 0.00009 -0.00523 D85 0.00495 -0.00000 -0.00032 -0.00011 -0.00043 0.00452 D86 3.13759 -0.00001 -0.00166 0.00026 -0.00140 3.13619 D87 -3.13364 -0.00001 0.00057 -0.00049 0.00008 -3.13356 D88 -0.00100 -0.00001 -0.00077 -0.00012 -0.00089 -0.00189 D89 -3.11863 -0.00003 -0.00790 -0.00114 -0.00904 -3.12767 D90 0.02248 -0.00003 -0.00782 -0.00117 -0.00900 0.01348 D91 0.01984 -0.00003 -0.00884 -0.00074 -0.00958 0.01027 D92 -3.12223 -0.00003 -0.00876 -0.00078 -0.00953 -3.13177 D93 3.14148 -0.00001 0.00025 -0.00032 -0.00007 3.14142 D94 -0.00150 -0.00000 -0.00001 -0.00003 -0.00005 -0.00155 D95 -0.00206 -0.00001 0.00037 -0.00039 -0.00002 -0.00208 D96 3.13814 -0.00001 0.00011 -0.00011 0.00000 3.13814 D97 3.13935 0.00001 -0.00060 0.00059 -0.00001 3.13934 D98 -0.00084 0.00001 -0.00033 0.00030 -0.00003 -0.00087 D99 -0.00210 0.00000 -0.00009 0.00007 -0.00002 -0.00212 D100 3.14090 -0.00000 0.00018 -0.00021 -0.00004 3.14086 D101 3.14138 -0.00000 -0.00045 -0.00003 -0.00047 3.14091 D102 0.00184 -0.00001 -0.00102 -0.00023 -0.00125 0.00059 D103 0.00026 -0.00000 -0.00052 0.00001 -0.00051 -0.00025 D104 -3.13928 -0.00001 -0.00110 -0.00019 -0.00129 -3.14057 D105 -3.14090 0.00000 0.00037 0.00005 0.00042 -3.14048 D106 0.00106 0.00000 0.00038 -0.00008 0.00031 0.00136 D107 0.00023 0.00000 0.00044 0.00001 0.00046 0.00068 D108 -3.14100 0.00000 0.00046 -0.00011 0.00035 -3.14066 D109 -0.00057 0.00000 0.00024 -0.00003 0.00022 -0.00036 D110 -3.14092 -0.00000 -0.00004 -0.00009 -0.00014 -3.14105 D111 3.13900 0.00001 0.00081 0.00017 0.00098 3.13998 D112 -0.00135 0.00000 0.00052 0.00011 0.00063 -0.00072 D113 -0.00040 -0.00000 -0.00009 -0.00002 -0.00010 -0.00050 D114 3.14130 -0.00000 -0.00019 0.00001 -0.00018 3.14112 D115 3.14083 0.00000 -0.00010 0.00011 0.00001 3.14083 D116 -0.00066 0.00000 -0.00020 0.00013 -0.00007 -0.00073 D117 0.00039 0.00000 0.00012 0.00002 0.00015 0.00054 D118 -3.14062 0.00000 -0.00007 0.00004 -0.00003 -3.14065 D119 3.14075 0.00000 0.00041 0.00009 0.00050 3.14125 D120 -0.00026 0.00000 0.00022 0.00010 0.00032 0.00006 D121 0.00009 -0.00000 -0.00020 -0.00000 -0.00020 -0.00012 D122 3.14110 -0.00000 -0.00001 -0.00002 -0.00002 3.14107 D123 3.14157 -0.00000 -0.00010 -0.00003 -0.00012 3.14145 D124 -0.00060 -0.00000 0.00010 -0.00004 0.00006 -0.00055 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.048227 0.000006 NO RMS Displacement 0.007205 0.000004 NO Predicted change in Energy=-1.080445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762254 -1.437450 2.595116 2 9 0 -3.562990 -1.049886 1.717575 3 9 0 -6.944541 -1.000539 -1.528144 4 8 0 -0.807263 0.401559 -1.191746 5 7 0 -2.264221 1.998122 0.866203 6 7 0 1.602646 -1.021849 0.198725 7 7 0 -2.041277 2.789594 -0.218477 8 7 0 -3.945225 3.411758 0.847623 9 7 0 8.796692 0.575099 -1.742057 10 6 0 -1.524386 -0.143648 -0.103908 11 6 0 -0.840508 -1.497073 0.254295 12 6 0 -1.433423 0.832555 1.091436 13 6 0 -2.985268 -0.387858 -0.485559 14 6 0 -0.756341 -2.407970 -0.965734 15 6 0 0.518609 -1.302070 0.862106 16 6 0 -3.939239 -0.826984 0.433073 17 6 0 -3.436846 -0.165579 -1.788146 18 6 0 2.691941 -0.889867 1.032063 19 6 0 -5.270902 -1.040002 0.117449 20 6 0 -4.762650 -0.366904 -2.158648 21 6 0 -3.405090 2.374843 1.471911 22 6 0 2.419269 -1.078615 2.368259 23 6 0 -5.657893 -0.801836 -1.193395 24 6 0 4.000723 -0.576540 0.455820 25 6 0 -3.078765 3.617310 -0.174369 26 6 0 5.145462 -0.447823 1.259393 27 6 0 4.129835 -0.398368 -0.930864 28 6 0 6.376889 -0.152244 0.702767 29 6 0 5.357002 -0.102752 -1.499879 30 6 0 6.493774 0.023098 -0.686209 31 6 0 7.758439 0.326242 -1.264901 32 1 0 -1.478635 -1.966577 1.011594 33 1 0 -0.394409 1.155087 1.204286 34 1 0 -1.762565 0.371773 2.023653 35 1 0 -0.118896 -1.961191 -1.730057 36 1 0 -1.748370 -2.574138 -1.393395 37 1 0 -0.335550 -3.377188 -0.689374 38 1 0 -1.072284 1.336073 -1.263611 39 1 0 -2.714822 0.169901 -2.524951 40 1 0 -5.975722 -1.376592 0.867312 41 1 0 -5.101350 -0.191951 -3.173038 42 1 0 -3.786604 1.875655 2.352093 43 1 0 3.092807 -1.034798 3.212313 44 1 0 -3.201744 4.401073 -0.908703 45 1 0 5.075396 -0.581226 2.334438 46 1 0 3.248014 -0.496097 -1.554509 47 1 0 7.254063 -0.055805 1.333681 48 1 0 5.445562 0.032496 -2.572733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430352 0.000000 3 F 8.751392 4.687432 0.000000 4 O 4.492845 4.262027 6.304382 0.000000 5 N 4.894063 3.420817 6.052294 2.984443 0.000000 6 N 2.573261 5.384374 8.719916 3.125245 4.951607 7 N 5.800344 4.561307 6.334220 2.858803 1.361126 8 N 6.980609 4.561710 5.840252 4.802826 2.196471 9 N 9.349525 12.937209 15.821341 9.621273 11.453027 10 C 3.766613 2.880100 5.669285 1.412412 2.464884 11 C 2.837576 3.122991 6.378312 2.386827 3.823321 12 C 3.497852 2.910445 6.371410 2.406399 1.448966 13 C 4.963479 2.371887 4.139832 2.421897 2.835502 14 C 3.990951 4.113614 6.371106 2.819064 5.004332 15 C 1.755282 4.177903 7.842374 2.979697 4.316877 16 C 5.210675 1.356906 3.592818 3.736125 3.312780 17 C 6.201861 3.617734 3.615064 2.755367 3.619699 18 C 2.542966 6.294418 9.971394 4.342526 5.738601 19 C 6.534200 2.340399 2.347468 4.869924 4.339465 20 C 7.366743 4.114700 2.357897 4.143733 4.580962 21 C 5.758639 3.437158 5.737705 4.211606 1.345504 22 C 1.710534 6.017611 10.142436 5.027431 5.801515 23 C 7.481651 3.594982 1.344249 4.997677 4.857851 24 C 3.975605 7.682827 11.131698 5.175701 6.785781 25 C 6.926332 5.059313 6.172639 4.066428 2.089986 26 C 4.687860 8.741255 12.419502 6.493417 7.812852 27 C 4.985261 8.162001 11.106807 5.008280 7.060918 28 C 6.062744 10.031789 13.533554 7.450363 8.906154 29 C 6.297786 9.529708 12.334293 6.192530 8.251973 30 C 6.763920 10.395575 13.503519 7.328297 9.111158 31 C 8.182722 11.788284 14.765069 8.566345 10.382221 32 H 2.794476 2.383960 6.104067 3.303561 4.044394 33 H 3.161254 3.894262 7.417353 2.545431 2.078751 34 H 3.158254 2.314374 6.430504 3.354442 2.058242 35 H 4.444980 4.957664 6.895873 2.519169 5.197994 36 H 4.848042 3.910796 5.430890 3.127478 5.126154 37 H 3.969336 4.650388 7.073243 3.841070 5.918915 38 H 5.093891 4.558935 6.325594 0.974021 2.528860 39 H 6.394429 4.495142 4.500453 2.338779 3.878835 40 H 6.956244 2.578946 2.611175 5.840763 5.016367 41 H 8.318937 5.198144 2.599393 4.766230 5.400109 42 H 5.632747 3.001901 5.770728 4.858830 2.130849 43 H 2.444287 6.821590 11.100516 6.055526 6.587912 44 H 7.878983 6.061418 6.600731 4.670093 3.131040 45 H 4.405028 8.673055 12.632271 6.928601 7.916991 46 H 4.927934 7.576476 10.205064 4.169250 6.516572 47 H 6.756015 10.869416 14.514921 8.460020 9.748584 48 H 7.127466 10.036548 12.476898 6.414137 8.667798 6 7 8 9 10 6 N 0.000000 7 N 5.289549 0.000000 8 N 7.131396 2.269069 0.000000 9 N 7.620445 11.166327 13.308250 0.000000 10 C 3.262078 2.980640 4.405314 10.474960 0.000000 11 C 2.489563 4.476704 5.838487 10.057581 1.558127 12 C 3.667896 2.432152 3.608446 10.618391 1.545993 13 C 4.681788 3.325456 4.139562 11.887836 1.529533 14 C 2.973569 5.405934 6.879424 10.038018 2.541611 15 C 1.301435 4.945947 6.492010 8.878743 2.539479 16 C 5.550259 4.135991 4.258970 12.996190 2.566478 17 C 5.484281 3.625538 4.472479 12.256026 2.548459 18 C 1.377837 6.124185 7.911382 6.863661 4.429976 19 C 6.874052 5.020869 4.701993 14.281579 3.858604 20 C 6.819322 4.597131 4.897360 13.598407 3.841634 21 C 6.183522 2.211203 1.325396 12.745672 3.516113 22 C 2.318831 6.445985 7.936156 7.765371 4.747441 23 C 7.396068 5.189292 4.985315 14.530382 4.325051 24 C 2.452585 6.949194 8.899332 5.399838 5.570235 25 C 6.601258 1.327946 1.355533 12.358769 4.070119 26 C 3.742468 8.019612 9.884660 4.835964 6.814542 27 C 2.837496 6.982350 9.104211 4.835828 5.720048 28 C 4.878901 8.964855 10.921041 3.515912 7.942352 29 C 4.221988 8.046253 10.217337 3.514200 7.021674 30 C 5.079189 8.984396 11.081893 2.592865 8.041006 31 C 6.469416 10.158619 12.286534 1.169435 9.366939 32 H 3.323786 4.944776 5.919244 10.937324 2.137641 33 H 3.120646 2.721772 4.222329 9.669212 2.162159 34 H 4.073965 3.309182 3.922825 11.212485 2.202023 35 H 2.750685 5.343256 7.081935 9.269337 2.814822 36 H 4.021661 5.498714 6.758646 11.010794 2.760476 37 H 3.176939 6.415641 7.841040 10.006325 3.494550 38 H 3.854020 2.035677 4.125478 9.909827 1.933619 39 H 5.242062 3.554755 4.837126 11.545218 2.716045 40 H 7.616069 5.832316 5.201116 15.127529 4.719937 41 H 7.549905 5.194524 5.521690 13.992556 4.713444 42 H 6.486643 3.238716 2.155969 13.296347 3.902199 43 H 3.361913 7.263271 8.654334 7.724756 5.754124 44 H 7.329164 2.102370 2.148532 12.621213 4.910775 45 H 4.100660 8.278094 9.976279 5.639410 7.049407 46 H 2.461195 6.368465 8.531369 5.654243 5.000426 47 H 5.844646 9.844229 11.733895 3.498272 8.895817 48 H 4.853929 8.318465 10.550124 3.494927 7.396371 11 12 13 14 15 11 C 0.000000 12 C 2.545490 0.000000 13 C 2.525419 2.526766 0.000000 14 C 1.524890 3.897613 3.046233 0.000000 15 C 1.501552 2.901662 3.863824 2.487872 0.000000 16 C 3.175392 3.076788 1.395270 3.819296 4.503575 17 C 3.561659 3.647186 1.396447 3.590235 4.895005 18 C 3.667672 4.470894 5.897957 4.264561 2.218596 19 C 4.456011 4.379653 2.452149 4.840030 5.843084 20 C 4.741601 4.804737 2.441055 4.651828 6.155581 21 C 4.801188 2.531973 3.411811 5.986091 5.411743 22 C 3.907697 4.486211 6.150647 4.792410 2.435352 23 C 5.078027 5.073247 2.795591 5.163013 6.528743 24 C 4.932090 5.649734 7.051657 5.291938 3.580025 25 C 5.599149 3.473367 4.018327 6.505683 6.181884 26 C 6.159787 6.704424 8.316082 6.604895 4.721794 27 C 5.226477 6.046049 7.129032 5.283410 4.131872 28 C 7.355305 7.881743 9.440213 7.665192 5.972180 29 C 6.590173 7.328000 8.408543 6.555326 5.516102 30 C 7.548984 8.164294 9.490068 7.651953 6.313157 31 C 8.920444 9.502579 10.795580 8.948010 7.719501 32 H 1.095966 2.800635 2.646463 2.150898 2.110190 33 H 2.852269 1.093761 3.456704 4.187523 2.643541 34 H 2.733753 1.090726 2.892782 4.204271 3.058545 35 H 2.161893 4.182561 3.498606 1.090934 2.749574 36 H 2.167756 4.228373 2.670937 1.092991 3.441604 37 H 2.163406 4.700909 3.999830 1.092165 2.728148 38 H 3.222495 2.435200 2.690132 3.769138 3.742914 39 H 3.743804 3.893502 2.131515 3.593358 4.908557 40 H 5.173078 5.055991 3.427925 5.627232 6.494761 41 H 5.621808 5.717432 3.426182 5.353693 7.007045 42 H 4.945254 2.866143 3.717244 6.208053 5.554535 43 H 4.943129 5.335905 7.143933 5.844451 3.495912 44 H 6.458803 4.456662 4.812460 7.235075 7.035811 45 H 6.337483 6.775586 8.541902 6.945306 4.842694 46 H 4.581455 5.539151 6.325201 4.476245 3.733533 47 H 8.292431 8.736148 10.404989 8.659478 6.865996 48 H 7.060194 7.834964 8.695510 6.855794 6.152564 16 17 18 19 20 16 C 0.000000 17 C 2.371429 0.000000 18 C 6.658475 6.785293 0.000000 19 C 1.385035 2.785619 8.016603 0.000000 20 C 2.758024 1.391244 8.125580 2.427344 0.000000 21 C 3.408254 4.133126 6.930050 4.120314 4.747747 22 C 6.651232 7.239021 1.376734 8.012888 8.519354 23 C 2.366390 2.385708 8.641767 1.387371 1.386484 24 C 7.943943 7.779570 1.463946 9.289366 9.147464 25 C 4.567401 4.128286 7.420996 5.155693 4.758865 26 C 9.130080 9.111705 2.503367 10.495492 10.481423 27 C 8.194754 7.618647 2.482376 9.480744 8.976899 28 C 10.341688 10.124931 3.772448 11.696228 11.503178 29 C 9.522653 8.798796 3.759365 10.791039 10.144511 30 C 10.527260 9.993352 4.270819 11.839918 11.359017 31 C 11.876393 11.218292 5.694239 13.173505 12.572068 32 H 2.772712 3.862219 4.307369 4.004913 4.836749 33 H 4.133908 4.467128 3.706353 5.457088 5.719030 34 H 2.950402 4.197830 4.734724 4.234991 5.199788 35 H 4.534378 3.773114 4.083852 5.550229 4.928478 36 H 3.344913 2.967817 5.332540 4.128493 3.813578 37 H 4.555217 4.597801 4.279698 5.520064 5.551557 38 H 3.972025 2.849780 4.939060 5.018112 4.161733 39 H 3.353041 1.084779 6.558090 3.870360 2.148473 40 H 2.153577 3.868321 8.682882 1.082755 3.412835 41 H 3.841589 2.165454 8.882868 3.402241 1.083657 42 H 3.318161 4.629314 7.166739 3.962049 5.131133 43 H 7.564194 8.270218 2.221529 8.917950 9.539471 44 H 5.447645 4.656501 8.154517 5.910981 5.170337 45 H 9.216248 9.467140 2.733550 10.591100 10.817620 46 H 7.464353 6.697102 2.674813 8.698460 8.034451 47 H 11.255924 11.137926 4.647536 12.622306 12.517769 48 H 9.891818 8.919192 4.629010 11.100898 10.224411 21 22 23 24 25 21 C 0.000000 22 C 6.830299 0.000000 23 C 4.719139 8.831904 0.000000 24 C 8.036739 2.531896 9.800996 0.000000 25 C 2.088169 7.664533 5.217199 8.252555 0.000000 26 C 9.006916 3.009918 11.083951 1.404537 9.285413 27 C 8.380878 3.777961 9.799557 1.404033 8.286246 28 C 10.132367 4.392583 12.200548 2.426350 10.217060 29 C 9.578323 4.954299 11.041311 2.426670 9.314398 30 C 10.400755 5.210100 12.190191 2.806974 10.237864 31 C 11.675242 6.609100 13.463864 4.230405 11.378286 32 H 4.771902 4.221691 4.866703 5.680180 5.928467 33 H 3.259391 3.776380 6.105955 4.782877 3.894740 34 H 2.648508 4.439608 5.186553 6.047552 4.134875 35 H 6.312912 4.900757 5.684417 4.864830 6.503896 36 H 5.953748 5.809979 4.297141 6.360980 6.449032 37 H 6.868704 4.713977 5.934122 5.287566 7.530834 38 H 3.742207 5.586783 5.059980 5.687700 3.227455 39 H 4.616617 7.201472 3.373274 7.385169 4.188356 40 H 4.587696 8.533318 2.162839 10.016929 5.866559 41 H 5.571470 9.383595 2.144921 9.806337 5.252936 42 H 1.081417 6.873197 4.820910 8.381621 3.149192 43 H 7.541705 1.080740 9.799963 2.938123 8.438011 44 H 3.132775 8.506542 5.760553 8.860818 1.081043 45 H 9.022247 2.702508 11.300344 2.164289 9.508532 46 H 7.852726 4.051451 8.918467 2.148131 7.671573 47 H 10.933650 5.048933 13.178060 3.409696 11.069478 48 H 10.008985 5.899697 11.219866 3.410370 9.553387 26 27 28 29 30 26 C 0.000000 27 C 2.414782 0.000000 28 C 1.383334 2.789011 0.000000 29 C 2.788800 1.384596 2.427812 0.000000 30 C 2.413520 2.413649 1.404871 1.403619 0.000000 31 C 3.714685 3.715294 2.451397 2.450745 1.423431 32 H 6.800491 6.139003 8.068236 7.517132 8.390509 33 H 5.767367 5.238403 6.914558 6.478688 7.232043 34 H 6.998333 6.636465 8.262569 7.957932 8.696670 35 H 6.240236 4.597046 7.168413 5.787247 6.982437 36 H 7.686574 6.284998 8.733803 7.523656 8.670564 37 H 6.513091 5.373206 7.575959 6.616947 7.628998 38 H 6.943212 5.493727 7.846777 6.592553 7.700814 39 H 8.745680 7.050771 9.653039 8.141220 9.391527 40 H 11.166784 10.310802 12.414230 11.647184 12.643611 41 H 11.167321 9.501827 12.115007 10.591720 11.860753 42 H 9.293780 8.866735 10.494248 10.117179 10.878853 43 H 2.893412 4.318147 4.226337 5.310371 5.280549 44 H 9.893851 8.762829 10.727523 9.689482 10.640454 45 H 1.085554 3.404368 2.130788 3.874303 3.391359 46 H 3.394213 1.084478 3.873421 2.146051 3.399775 47 H 2.146019 3.873799 1.084798 3.410294 2.159681 48 H 3.873752 2.147677 3.410337 1.084966 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.785856 0.000000 33 H 8.558785 3.310206 0.000000 34 H 10.073042 2.563740 1.776737 0.000000 35 H 8.215906 3.060322 4.289226 4.715369 0.000000 36 H 9.940228 2.495168 4.742181 4.511631 1.773198 37 H 8.919600 2.487922 4.912324 4.842685 1.770595 38 H 8.888274 4.031027 2.565694 3.494634 3.463880 39 H 10.549946 4.312754 4.501346 4.651596 3.451412 40 H 14.002612 4.537917 6.137916 4.705805 6.433544 41 H 13.010906 5.812444 6.567401 6.202488 5.480625 42 H 12.197186 4.678291 3.652899 2.542886 6.696075 43 H 6.608025 5.158435 4.581315 5.192879 5.966595 44 H 11.698578 6.870489 4.783542 5.187023 7.117371 45 H 4.580115 6.828209 5.849000 6.911043 6.738330 46 H 4.593914 5.575698 4.858456 6.217905 3.676057 47 H 2.674506 8.945099 7.744813 9.053092 8.208380 48 H 2.673221 8.049112 7.044951 8.555640 5.970601 36 37 38 39 40 36 H 0.000000 37 H 1.771044 0.000000 38 H 3.970351 4.804930 0.000000 39 H 3.121570 4.648884 2.376735 0.000000 40 H 4.941196 6.183623 5.995256 4.953035 0.000000 41 H 4.481564 6.247173 4.713187 2.499293 4.300270 42 H 6.163095 6.982310 4.553241 5.276730 4.192127 43 H 6.857048 5.697682 6.557660 8.252034 9.373050 44 H 7.141484 8.292437 3.748972 4.555455 6.650608 45 H 8.026969 6.799939 7.376718 9.212240 11.176417 46 H 5.413692 4.678789 4.701748 6.077888 9.576940 47 H 9.737697 8.527987 8.832401 10.691991 13.303729 48 H 7.741966 6.970957 6.774616 8.161681 12.011044 41 42 43 44 45 41 H 0.000000 42 H 6.044057 0.000000 43 H 10.422442 7.519109 0.000000 44 H 5.461829 4.165644 9.281855 0.000000 45 H 11.577996 9.196284 2.215187 10.190796 0.000000 46 H 8.510229 8.388838 4.799675 8.123959 4.297730 47 H 13.152387 11.254512 4.669448 11.585161 2.454419 48 H 10.566366 10.624690 6.335719 9.830024 4.959234 46 47 48 46 H 0.000000 47 H 4.958219 0.000000 48 H 2.478994 4.305641 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935959 0.0605043 0.0593974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6621429028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000103 -0.000011 0.000096 Rot= 1.000000 -0.000083 -0.000013 0.000055 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1630 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1356 388. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002570 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000095360 -0.000029596 0.000142391 2 9 -0.000007626 0.000012713 0.000029860 3 9 0.000017403 0.000001194 -0.000014900 4 8 -0.000056609 -0.000036856 0.000033101 5 7 0.000089486 -0.000024897 -0.000020813 6 7 -0.000038010 0.000022838 -0.000069342 7 7 0.000050303 -0.000007505 0.000018648 8 7 -0.000121545 0.000066695 0.000053784 9 7 0.000142668 0.000023562 -0.000017894 10 6 -0.000023769 0.000111473 -0.000068220 11 6 -0.000008339 -0.000098323 0.000111194 12 6 -0.000059121 -0.000038144 0.000012683 13 6 0.000036949 -0.000041206 0.000169919 14 6 -0.000011911 0.000013032 0.000032291 15 6 -0.000028719 0.000008836 -0.000183785 16 6 -0.000005690 0.000020567 -0.000129001 17 6 -0.000077305 0.000006529 -0.000117821 18 6 0.000093869 -0.000011905 0.000049147 19 6 -0.000000358 -0.000020921 0.000027806 20 6 0.000093923 0.000049282 -0.000026242 21 6 -0.000119680 0.000005935 -0.000024459 22 6 -0.000070787 -0.000002894 -0.000039356 23 6 -0.000051983 -0.000022840 0.000056592 24 6 -0.000055794 -0.000005288 0.000014939 25 6 0.000060509 -0.000059761 0.000009913 26 6 -0.000007974 -0.000009642 0.000102373 27 6 0.000027328 -0.000002897 0.000006211 28 6 0.000118507 0.000010250 0.000048567 29 6 -0.000014937 0.000012768 -0.000147952 30 6 0.000030568 -0.000002123 0.000052315 31 6 -0.000240336 -0.000031087 0.000011943 32 1 0.000036759 0.000046403 -0.000049441 33 1 -0.000013294 0.000000836 -0.000025398 34 1 0.000053647 0.000023410 -0.000003387 35 1 0.000021247 -0.000006473 -0.000037733 36 1 0.000018391 0.000005279 -0.000003109 37 1 -0.000008223 0.000010535 0.000002916 38 1 0.000040328 -0.000001106 0.000028550 39 1 -0.000024306 0.000007885 -0.000003563 40 1 0.000001505 0.000001896 0.000002301 41 1 -0.000000714 0.000000494 -0.000010515 42 1 0.000053287 0.000009210 -0.000009600 43 1 -0.000020332 -0.000019382 0.000002389 44 1 0.000005661 -0.000018610 0.000019703 45 1 0.000009759 0.000018751 -0.000046047 46 1 0.000014791 0.000005934 -0.000013660 47 1 -0.000032281 -0.000005838 0.000002314 48 1 -0.000012606 0.000000988 0.000020389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240336 RMS 0.000055937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139083 RMS 0.000029855 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.18D-06 DEPred=-1.08D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5691D-02 Trust test= 1.09D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00391 0.00474 0.00698 0.00865 Eigenvalues --- 0.00992 0.01051 0.01286 0.01501 0.01667 Eigenvalues --- 0.01718 0.01767 0.01801 0.01803 0.01962 Eigenvalues --- 0.02034 0.02044 0.02118 0.02126 0.02138 Eigenvalues --- 0.02160 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02242 0.02259 0.02262 Eigenvalues --- 0.02272 0.02335 0.02422 0.02460 0.02545 Eigenvalues --- 0.02748 0.02812 0.03902 0.04923 0.05030 Eigenvalues --- 0.05402 0.05640 0.05673 0.05732 0.05931 Eigenvalues --- 0.06704 0.07486 0.09044 0.09294 0.12758 Eigenvalues --- 0.14976 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16060 0.16130 0.16252 0.16998 Eigenvalues --- 0.17366 0.18925 0.19183 0.22018 0.22310 Eigenvalues --- 0.22456 0.22866 0.23317 0.23677 0.24151 Eigenvalues --- 0.24229 0.24465 0.24873 0.24992 0.25000 Eigenvalues --- 0.25084 0.25247 0.25497 0.26144 0.27384 Eigenvalues --- 0.27660 0.28367 0.28879 0.29450 0.30019 Eigenvalues --- 0.31456 0.32204 0.32916 0.33864 0.34336 Eigenvalues --- 0.34476 0.34543 0.34636 0.34980 0.35169 Eigenvalues --- 0.35341 0.35374 0.35415 0.35492 0.35550 Eigenvalues --- 0.35634 0.35669 0.35854 0.35908 0.36488 Eigenvalues --- 0.37207 0.39103 0.41424 0.41987 0.42259 Eigenvalues --- 0.42922 0.43377 0.44689 0.45374 0.45943 Eigenvalues --- 0.46658 0.46765 0.47063 0.47433 0.47520 Eigenvalues --- 0.47990 0.48120 0.49121 0.49959 0.52042 Eigenvalues --- 0.52719 0.53384 0.55116 0.55892 0.59844 Eigenvalues --- 0.61716 0.64958 1.23729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.60087677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21587 0.62651 -0.49112 -0.07942 -0.27257 RFO-DIIS coefs: -0.07926 -0.00483 0.02260 0.04030 0.02192 Iteration 1 RMS(Cart)= 0.00578074 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31700 0.00013 0.00011 -0.00000 0.00011 3.31711 R2 3.23244 -0.00008 0.00039 -0.00036 0.00003 3.23247 R3 2.56418 0.00003 0.00024 -0.00017 0.00008 2.56426 R4 2.54026 -0.00001 -0.00041 0.00027 -0.00014 2.54012 R5 2.66907 -0.00007 -0.00012 0.00010 -0.00002 2.66906 R6 1.84063 -0.00002 -0.00002 -0.00001 -0.00003 1.84060 R7 2.57215 -0.00006 0.00008 -0.00015 -0.00007 2.57208 R8 2.73815 -0.00003 -0.00033 0.00016 -0.00017 2.73798 R9 2.54263 0.00009 0.00013 -0.00001 0.00012 2.54276 R10 2.45936 0.00003 -0.00025 0.00023 -0.00002 2.45934 R11 2.60374 0.00009 -0.00014 0.00014 0.00000 2.60374 R12 2.50946 -0.00000 0.00007 -0.00001 0.00006 2.50951 R13 2.50464 0.00002 -0.00024 0.00018 -0.00005 2.50458 R14 2.56159 0.00007 -0.00009 0.00010 0.00001 2.56160 R15 2.20991 0.00014 -0.00009 0.00011 0.00002 2.20993 R16 2.94443 0.00007 0.00039 -0.00022 0.00017 2.94461 R17 2.92150 -0.00002 0.00013 -0.00009 0.00004 2.92155 R18 2.89040 0.00002 0.00023 -0.00014 0.00009 2.89049 R19 2.88162 -0.00002 0.00008 -0.00009 -0.00000 2.88162 R20 2.83752 -0.00002 0.00006 -0.00004 0.00002 2.83755 R21 2.07108 -0.00007 0.00018 -0.00016 0.00002 2.07110 R22 2.06691 -0.00001 0.00003 -0.00006 -0.00003 2.06688 R23 2.06117 -0.00003 -0.00003 -0.00003 -0.00006 2.06111 R24 2.63668 -0.00004 0.00000 -0.00004 -0.00004 2.63664 R25 2.63890 0.00012 -0.00002 0.00012 0.00009 2.63899 R26 2.06157 0.00003 -0.00007 0.00010 0.00002 2.06159 R27 2.06545 -0.00002 -0.00003 -0.00003 -0.00006 2.06539 R28 2.06389 -0.00001 -0.00002 -0.00001 -0.00003 2.06386 R29 2.61734 -0.00001 -0.00013 0.00005 -0.00008 2.61726 R30 2.62907 -0.00006 -0.00002 -0.00002 -0.00004 2.62903 R31 2.04994 -0.00001 0.00003 -0.00003 -0.00000 2.04993 R32 2.60165 -0.00001 -0.00005 0.00003 -0.00002 2.60163 R33 2.76646 -0.00003 0.00017 -0.00012 0.00004 2.76650 R34 2.62175 -0.00000 0.00017 -0.00009 0.00008 2.62183 R35 2.04611 0.00000 0.00003 -0.00002 0.00001 2.04612 R36 2.62007 0.00006 0.00000 0.00004 0.00004 2.62012 R37 2.04782 0.00001 0.00004 -0.00002 0.00002 2.04784 R38 2.04358 -0.00003 0.00009 -0.00010 -0.00001 2.04357 R39 2.04230 -0.00001 0.00003 -0.00004 -0.00002 2.04229 R40 2.65419 0.00006 -0.00010 0.00014 0.00004 2.65423 R41 2.65324 0.00004 0.00018 -0.00007 0.00011 2.65335 R42 2.04288 -0.00002 0.00005 -0.00006 -0.00002 2.04286 R43 2.61412 0.00003 -0.00013 0.00010 -0.00003 2.61409 R44 2.05140 -0.00005 0.00010 -0.00014 -0.00004 2.05136 R45 2.61651 -0.00002 -0.00011 0.00005 -0.00006 2.61645 R46 2.04937 -0.00000 -0.00004 0.00002 -0.00002 2.04935 R47 2.65482 0.00005 0.00004 0.00003 0.00007 2.65489 R48 2.04997 -0.00003 0.00009 -0.00009 0.00000 2.04997 R49 2.65246 0.00004 -0.00004 0.00008 0.00004 2.65249 R50 2.05029 -0.00002 0.00011 -0.00010 0.00002 2.05030 R51 2.68990 -0.00009 0.00008 -0.00016 -0.00007 2.68982 A1 1.55814 -0.00001 -0.00003 0.00001 -0.00002 1.55812 A2 1.86401 0.00001 0.00007 -0.00011 -0.00004 1.86397 A3 2.09175 -0.00005 0.00012 -0.00010 0.00002 2.09177 A4 1.91221 0.00001 0.00002 0.00000 0.00002 1.91223 A5 2.26714 0.00004 -0.00024 0.00011 -0.00013 2.26701 A6 1.95072 -0.00004 0.00029 -0.00026 0.00003 1.95075 A7 1.78033 -0.00002 0.00017 -0.00021 -0.00004 1.78029 A8 1.78571 -0.00009 0.00054 -0.00055 -0.00001 1.78570 A9 1.86452 -0.00002 0.00050 -0.00041 0.00009 1.86461 A10 1.89852 0.00000 -0.00025 0.00012 -0.00013 1.89839 A11 1.93306 0.00001 -0.00016 0.00016 -0.00000 1.93306 A12 1.92294 -0.00000 -0.00002 -0.00004 -0.00006 1.92288 A13 1.91547 0.00001 -0.00044 0.00024 -0.00020 1.91527 A14 1.92831 0.00000 0.00037 -0.00007 0.00030 1.92860 A15 1.93817 0.00001 0.00002 0.00007 0.00009 1.93826 A16 1.95792 0.00001 0.00004 -0.00005 -0.00001 1.95791 A17 1.84981 -0.00001 -0.00030 0.00008 -0.00022 1.84959 A18 1.92995 -0.00003 -0.00007 -0.00007 -0.00014 1.92981 A19 1.90612 0.00000 0.00028 -0.00012 0.00016 1.90629 A20 1.87858 0.00001 0.00003 0.00010 0.00012 1.87871 A21 1.93266 -0.00003 -0.00009 -0.00006 -0.00015 1.93251 A22 1.90023 0.00000 0.00019 -0.00017 0.00001 1.90024 A23 1.87513 0.00002 0.00002 0.00010 0.00013 1.87526 A24 1.89850 -0.00000 -0.00019 0.00000 -0.00018 1.89832 A25 1.95661 0.00003 0.00013 0.00016 0.00028 1.95690 A26 1.89975 -0.00001 -0.00005 -0.00004 -0.00009 1.89966 A27 2.14004 0.00004 0.00019 -0.00014 0.00005 2.14009 A28 2.11320 -0.00001 -0.00019 0.00017 -0.00002 2.11318 A29 2.02989 -0.00004 0.00000 -0.00003 -0.00003 2.02986 A30 1.92640 0.00004 -0.00055 0.00048 -0.00007 1.92633 A31 1.93240 0.00000 0.00005 -0.00003 0.00002 1.93242 A32 1.92722 -0.00002 0.00011 -0.00016 -0.00005 1.92717 A33 1.89491 -0.00002 0.00022 -0.00013 0.00009 1.89499 A34 1.89188 -0.00001 0.00007 -0.00009 -0.00002 1.89186 A35 1.88997 0.00000 0.00012 -0.00009 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-2.96388 -0.00002 0.00168 -0.00044 0.00124 -2.96264 D43 1.23179 -0.00000 0.00162 -0.00019 0.00143 1.23322 D44 -0.86997 -0.00000 0.00173 -0.00025 0.00148 -0.86849 D45 -0.84443 -0.00001 0.00136 -0.00022 0.00114 -0.84329 D46 -2.93194 0.00001 0.00130 0.00003 0.00133 -2.93061 D47 1.24948 0.00001 0.00142 -0.00003 0.00139 1.25087 D48 -3.05527 -0.00000 0.00157 -0.00021 0.00136 -3.05391 D49 0.07513 -0.00000 0.00212 -0.00024 0.00188 0.07701 D50 1.17347 0.00001 0.00132 0.00005 0.00137 1.17484 D51 -1.97931 0.00002 0.00187 0.00002 0.00189 -1.97742 D52 -0.95040 0.00001 0.00139 -0.00001 0.00139 -0.94901 D53 2.18000 0.00001 0.00194 -0.00004 0.00190 2.18191 D54 1.11464 0.00001 -0.00032 0.00001 -0.00031 1.11433 D55 -0.98401 -0.00000 -0.00026 -0.00013 -0.00039 -0.98440 D56 -3.07702 0.00001 -0.00051 0.00010 -0.00041 -3.07743 D57 -1.07069 0.00001 -0.00033 0.00007 -0.00026 -1.07094 D58 3.11385 -0.00000 -0.00028 -0.00006 -0.00034 3.11351 D59 1.02084 0.00001 -0.00052 0.00017 -0.00036 1.02048 D60 -3.13476 0.00001 -0.00050 0.00007 -0.00043 -3.13519 D61 1.04977 -0.00000 -0.00044 -0.00006 -0.00051 1.04927 D62 -1.04324 0.00001 -0.00069 0.00017 -0.00053 -1.04377 D63 1.77427 0.00001 -0.00291 0.00110 -0.00181 1.77246 D64 -1.36341 0.00001 -0.00283 0.00098 -0.00185 -1.36526 D65 -2.33481 0.00002 -0.00291 0.00110 -0.00181 -2.33662 D66 0.81069 0.00002 -0.00282 0.00098 -0.00185 0.80884 D67 -0.25401 0.00001 -0.00258 0.00097 -0.00162 -0.25562 D68 2.89150 0.00001 -0.00250 0.00085 -0.00165 2.88984 D69 -0.00140 0.00002 0.00041 0.00022 0.00062 -0.00078 D70 3.12732 0.00001 0.00024 0.00021 0.00044 3.12776 D71 -3.13230 0.00002 -0.00012 0.00025 0.00013 -3.13217 D72 -0.00359 0.00001 -0.00029 0.00024 -0.00005 -0.00363 D73 -3.13015 -0.00001 -0.00054 0.00004 -0.00050 -3.13065 D74 0.01760 -0.00001 -0.00065 0.00008 -0.00058 0.01702 D75 0.00093 -0.00001 -0.00002 0.00000 -0.00002 0.00091 D76 -3.13451 -0.00001 -0.00013 0.00004 -0.00009 -3.13460 D77 3.13284 -0.00001 0.00018 -0.00024 -0.00006 3.13278 D78 -0.00687 -0.00001 0.00010 -0.00017 -0.00006 -0.00693 D79 0.00390 -0.00000 0.00034 -0.00023 0.00011 0.00401 D80 -3.13581 -0.00000 0.00027 -0.00016 0.00011 -3.13569 D81 0.00118 -0.00000 0.00026 -0.00024 0.00002 0.00120 D82 -3.14055 0.00001 -0.00007 0.00013 0.00006 -3.14050 D83 3.13650 -0.00000 0.00037 -0.00028 0.00009 3.13659 D84 -0.00523 0.00000 0.00003 0.00009 0.00013 -0.00510 D85 0.00452 0.00000 -0.00015 -0.00002 -0.00017 0.00435 D86 3.13619 -0.00000 -0.00143 0.00021 -0.00123 3.13496 D87 -3.13356 -0.00000 0.00042 -0.00027 0.00015 -3.13341 D88 -0.00189 -0.00001 -0.00085 -0.00005 -0.00090 -0.00280 D89 -3.12767 -0.00003 -0.00714 -0.00080 -0.00794 -3.13561 D90 0.01348 -0.00003 -0.00709 -0.00079 -0.00788 0.00560 D91 0.01027 -0.00002 -0.00774 -0.00054 -0.00828 0.00199 D92 -3.13177 -0.00002 -0.00769 -0.00052 -0.00822 -3.13998 D93 3.14142 -0.00000 0.00011 -0.00017 -0.00006 3.14136 D94 -0.00155 -0.00000 -0.00009 -0.00003 -0.00011 -0.00166 D95 -0.00208 -0.00001 0.00018 -0.00024 -0.00005 -0.00213 D96 3.13814 -0.00001 -0.00001 -0.00010 -0.00011 3.13803 D97 3.13934 0.00001 -0.00040 0.00039 -0.00001 3.13933 D98 -0.00087 0.00001 -0.00020 0.00025 0.00005 -0.00082 D99 -0.00212 -0.00000 -0.00007 0.00003 -0.00004 -0.00216 D100 3.14086 0.00000 0.00013 -0.00011 0.00001 3.14087 D101 3.14091 -0.00000 -0.00042 0.00000 -0.00041 3.14049 D102 0.00059 -0.00001 -0.00098 -0.00013 -0.00111 -0.00052 D103 -0.00025 -0.00000 -0.00046 -0.00001 -0.00047 -0.00072 D104 -3.14057 -0.00001 -0.00102 -0.00014 -0.00117 3.14145 D105 -3.14048 0.00000 0.00036 0.00001 0.00036 -3.14012 D106 0.00136 0.00000 0.00032 -0.00006 0.00026 0.00162 D107 0.00068 0.00000 0.00040 0.00002 0.00042 0.00110 D108 -3.14066 0.00000 0.00036 -0.00005 0.00031 -3.14034 D109 -0.00036 0.00000 0.00020 -0.00001 0.00020 -0.00016 D110 -3.14105 -0.00000 -0.00006 -0.00006 -0.00012 -3.14118 D111 3.13998 0.00001 0.00076 0.00013 0.00089 3.14086 D112 -0.00072 0.00000 0.00049 0.00007 0.00056 -0.00016 D113 -0.00050 -0.00000 -0.00009 -0.00001 -0.00010 -0.00060 D114 3.14112 -0.00000 -0.00018 0.00002 -0.00016 3.14096 D115 3.14083 0.00000 -0.00005 0.00005 0.00001 3.14084 D116 -0.00073 0.00000 -0.00014 0.00009 -0.00005 -0.00078 D117 0.00054 0.00000 0.00012 0.00001 0.00013 0.00067 D118 -3.14065 0.00000 -0.00003 0.00001 -0.00003 -3.14068 D119 3.14125 0.00000 0.00039 0.00006 0.00045 -3.14149 D120 0.00006 0.00000 0.00023 0.00006 0.00029 0.00035 D121 -0.00012 -0.00000 -0.00018 0.00000 -0.00018 -0.00029 D122 3.14107 -0.00000 -0.00002 0.00000 -0.00002 3.14105 D123 3.14145 -0.00000 -0.00008 -0.00003 -0.00012 3.14133 D124 -0.00055 -0.00000 0.00007 -0.00003 0.00004 -0.00051 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.038729 0.000006 NO RMS Displacement 0.005781 0.000004 NO Predicted change in Energy=-6.050348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762328 -1.435736 2.594331 2 9 0 -3.564004 -1.047617 1.717067 3 9 0 -6.943330 -1.001123 -1.530983 4 8 0 -0.807223 0.405118 -1.190475 5 7 0 -2.266096 1.997591 0.869873 6 7 0 1.603111 -1.021685 0.197785 7 7 0 -2.044021 2.791401 -0.213228 8 7 0 -3.949668 3.408221 0.853061 9 7 0 8.798574 0.569112 -1.742857 10 6 0 -1.524384 -0.141823 -0.103543 11 6 0 -0.840184 -1.495612 0.253064 12 6 0 -1.433767 0.832844 1.093111 13 6 0 -2.985090 -0.386245 -0.485931 14 6 0 -0.755540 -2.405025 -0.968036 15 6 0 0.518870 -1.301036 0.861183 16 6 0 -3.939494 -0.825479 0.432168 17 6 0 -3.435903 -0.164617 -1.788946 18 6 0 2.692337 -0.889469 1.031179 19 6 0 -5.270824 -1.039162 0.115768 20 6 0 -4.761339 -0.366695 -2.160270 21 6 0 -3.408060 2.371092 1.475654 22 6 0 2.419487 -1.077531 2.367426 23 6 0 -5.657067 -0.801707 -1.195471 24 6 0 4.001364 -0.576994 0.454972 25 6 0 -3.083015 3.617217 -0.168076 26 6 0 5.144160 -0.438838 1.259780 27 6 0 4.132667 -0.409203 -0.932860 28 6 0 6.375939 -0.144659 0.703231 29 6 0 5.360185 -0.115042 -1.501800 30 6 0 6.495061 0.019915 -0.686910 31 6 0 7.760078 0.321594 -1.265504 32 1 0 -1.478408 -1.966002 1.009746 33 1 0 -0.395052 1.156477 1.205433 34 1 0 -1.761438 0.370584 2.025077 35 1 0 -0.118302 -1.956952 -1.731791 36 1 0 -1.747452 -2.571273 -1.395857 37 1 0 -0.334160 -3.374286 -0.692791 38 1 0 -1.073250 1.339381 -1.261652 39 1 0 -2.713476 0.171014 -2.525282 40 1 0 -5.976058 -1.375719 0.865266 41 1 0 -5.099447 -0.192303 -3.174967 42 1 0 -3.789196 1.869105 2.354397 43 1 0 3.093071 -1.034433 3.211469 44 1 0 -3.206946 4.402145 -0.900992 45 1 0 5.072185 -0.563031 2.335783 46 1 0 3.252315 -0.513944 -1.557423 47 1 0 7.251558 -0.040754 1.335119 48 1 0 5.450501 0.012001 -2.575519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431409 0.000000 3 F 8.751244 4.687412 0.000000 4 O 4.491881 4.261934 6.304385 0.000000 5 N 4.892121 3.416957 6.052513 2.984847 0.000000 6 N 2.573283 5.385905 8.719560 3.126139 4.953635 7 N 5.798850 4.557899 6.334268 2.859899 1.361087 8 N 6.978456 4.555188 5.838493 4.803085 2.196491 9 N 9.349430 12.939019 15.821443 9.623064 11.458352 10 C 3.765872 2.880127 5.669299 1.412404 2.464704 11 C 2.837810 3.124612 6.377753 2.386978 3.823107 12 C 3.496133 2.909186 6.372173 2.406298 1.448877 13 C 4.963123 2.371867 4.139791 2.421930 2.835107 14 C 3.991729 4.115799 6.369976 2.819407 5.004270 15 C 1.755340 4.179309 7.841992 2.979729 4.317065 16 C 5.210998 1.356946 3.592748 3.736103 3.310827 17 C 6.201130 3.617765 3.615014 2.755490 3.621176 18 C 2.542988 6.295813 9.971119 4.342652 5.739965 19 C 6.534483 2.340398 2.347448 4.869902 4.338079 20 C 7.366137 4.114730 2.357877 4.143818 4.582341 21 C 5.756345 3.430768 5.736710 4.211608 1.345568 22 C 1.710547 6.018806 10.142277 5.026785 5.801184 23 C 7.481526 3.595033 1.344175 4.997743 4.858024 24 C 3.975632 7.684345 11.131497 5.176345 6.788349 25 C 6.924585 5.054284 6.171597 4.067198 2.089947 26 C 4.687780 8.741387 12.418210 6.491146 7.810257 27 C 4.985382 8.165074 11.107917 5.013183 7.070126 28 C 6.062653 10.032231 13.532485 7.448905 8.905154 29 C 6.297841 9.532678 12.335415 6.197130 8.261248 30 C 6.763852 10.397285 13.503531 7.329756 9.115518 31 C 8.182606 11.790051 14.765171 8.568037 10.387154 32 H 2.795173 2.386094 6.103414 3.303585 4.043525 33 H 3.160401 3.893849 7.417759 2.544563 2.078673 34 H 3.155351 2.314176 6.432662 3.354325 2.058234 35 H 4.445504 4.959271 6.894559 2.519328 5.198085 36 H 4.848716 3.913015 5.429620 3.128118 5.126114 37 H 3.970571 4.653246 7.072171 3.841273 5.918730 38 H 5.093057 4.557892 6.325214 0.974004 2.529727 39 H 6.393223 4.495107 4.500467 2.338870 3.881187 40 H 6.956947 2.578996 2.611119 5.840745 5.014285 41 H 8.318133 5.198186 2.599381 4.766372 5.402244 42 H 5.629912 2.994022 5.769138 4.858141 2.130764 43 H 2.444231 6.822760 11.100509 6.054892 6.587633 44 H 7.877390 6.056536 6.599452 4.671048 3.130980 45 H 4.404920 8.671874 12.629980 6.923817 7.909238 46 H 4.928163 7.580850 10.207312 4.178418 6.530883 47 H 6.755863 10.869041 14.513156 8.457032 9.744591 48 H 7.127570 10.040438 12.478963 6.421215 8.680966 6 7 8 9 10 6 N 0.000000 7 N 5.292459 0.000000 8 N 7.133499 2.269126 0.000000 9 N 7.620459 11.173190 13.316043 0.000000 10 C 3.262849 2.980914 4.404532 10.476461 0.000000 11 C 2.489449 4.477178 5.837505 10.057457 1.558218 12 C 3.669266 2.432052 3.608317 10.621349 1.546017 13 C 4.682184 3.325269 4.137787 11.888957 1.529583 14 C 2.972542 5.406732 6.878421 10.036280 2.541762 15 C 1.301427 4.946797 6.491918 8.878736 2.539559 16 C 5.551028 4.134148 4.254583 12.997461 2.566540 17 C 5.483916 3.627433 4.473179 12.256546 2.548530 18 C 1.377838 6.126209 7.913160 6.863589 4.430272 19 C 6.874447 5.019333 4.697687 14.282471 3.858642 20 C 6.818773 4.598734 4.897853 13.598573 3.841688 21 C 6.185120 2.211240 1.325367 12.751778 3.515229 22 C 2.318820 6.446030 7.936083 7.765217 4.747142 23 C 7.395927 5.189347 4.983492 14.530806 4.325138 24 C 2.452654 6.952643 8.902770 5.399743 5.570925 25 C 6.604017 1.327976 1.355540 12.367013 4.069873 26 C 3.742535 8.017115 9.882459 4.835962 6.812955 27 C 2.837630 6.993798 9.115173 4.835688 5.723766 28 C 4.878988 8.964154 10.920785 3.515960 7.941410 29 C 4.222108 8.057921 10.228984 3.514070 7.025179 30 C 5.079251 8.990074 11.088034 2.592838 8.042263 31 C 6.469456 10.165018 12.293646 1.169446 9.368359 32 H 3.323670 4.944539 5.917259 10.937092 2.137559 33 H 3.122883 2.721153 4.222536 9.672650 2.162034 34 H 4.074016 3.309111 3.922908 11.213857 2.202222 35 H 2.749773 5.344275 7.081377 9.267782 2.814774 36 H 4.020846 5.499531 6.757347 11.009137 2.760809 37 H 3.175040 6.416330 7.839895 10.002992 3.494663 38 H 3.855840 2.037142 4.126244 9.913515 1.933573 39 H 5.241236 3.558116 4.839512 11.545473 2.715994 40 H 7.616737 5.830004 5.195430 15.128596 4.720009 41 H 7.549014 5.197116 5.523656 13.992343 4.713519 42 H 6.487266 3.238667 2.156071 13.301482 3.900599 43 H 3.361909 7.263282 8.654446 7.724601 5.753864 44 H 7.332250 2.102359 2.148540 12.630652 4.910660 45 H 4.100715 8.269828 9.968106 5.639417 7.045740 46 H 2.461387 6.386183 8.547653 5.654059 5.006905 47 H 5.844716 9.840034 11.730101 3.498446 8.893657 48 H 4.854084 8.335067 10.566581 3.494752 7.401578 11 12 13 14 15 11 C 0.000000 12 C 2.545531 0.000000 13 C 2.525358 2.527085 0.000000 14 C 1.524887 3.897706 3.046111 0.000000 15 C 1.501565 2.901727 3.863845 2.487761 0.000000 16 C 3.175985 3.076614 1.395249 3.820092 4.504134 17 C 3.560774 3.648251 1.396495 3.588547 4.894371 18 C 3.667639 4.471569 5.898139 4.263991 2.218613 19 C 4.456205 4.379796 2.452125 4.840248 5.843353 20 C 4.740684 4.805842 2.441076 4.650015 6.154899 21 C 4.800011 2.531873 3.410224 5.984878 5.411365 22 C 3.907784 4.485641 6.150527 4.792530 2.435378 23 C 5.077610 5.074015 2.795624 5.162104 6.528503 24 C 4.932060 5.651151 7.052108 5.291010 3.580085 25 C 5.598988 3.473233 4.017254 6.505726 6.182407 26 C 6.159758 6.701796 8.314745 6.605718 4.721818 27 C 5.226466 6.052473 7.131812 5.280067 4.132007 28 C 7.355280 7.880293 9.439350 7.665531 5.972219 29 C 6.590151 7.334155 8.411252 6.552176 5.516212 30 C 7.548920 8.166740 9.490977 7.650528 6.313190 31 C 8.920359 9.505326 10.796639 8.946434 7.719509 32 H 1.095977 2.800443 2.646276 2.151024 2.110302 33 H 2.852845 1.093747 3.456733 4.187865 2.644453 34 H 2.733392 1.090694 2.894007 4.204113 3.057576 35 H 2.161850 4.182521 3.498251 1.090946 2.749496 36 H 2.167746 4.228638 2.670967 1.092959 3.441504 37 H 2.163358 4.700906 3.999827 1.092149 2.727794 38 H 3.222712 2.435459 2.689733 3.769314 3.743404 39 H 3.742469 3.894669 2.131494 3.590892 4.907457 40 H 5.173622 5.055895 3.427926 5.627990 6.495359 41 H 5.620616 5.718796 3.426227 5.351281 7.006089 42 H 4.943035 2.865786 3.714923 6.205628 5.553280 43 H 4.943212 5.335393 7.143876 5.844535 3.495916 44 H 6.458865 4.456515 4.811463 7.235430 7.036564 45 H 6.337470 6.769055 8.538911 6.947700 4.842703 46 H 4.581493 5.549642 6.330057 4.470622 3.733749 47 H 8.292391 8.732503 10.403103 8.660711 6.866004 48 H 7.060205 7.843837 8.699666 6.851347 6.152720 16 17 18 19 20 16 C 0.000000 17 C 2.371432 0.000000 18 C 6.659136 6.784825 0.000000 19 C 1.384994 2.785623 8.017002 0.000000 20 C 2.758015 1.391221 8.125018 2.427372 0.000000 21 C 3.404314 4.133789 6.931353 4.116918 4.748345 22 C 6.651722 7.238400 1.376725 8.013259 8.518778 23 C 2.366396 2.385721 8.641656 1.387413 1.386507 24 C 7.944778 7.779342 1.463970 9.289894 9.147058 25 C 4.564143 4.129651 7.423147 5.152566 4.759954 26 C 9.129469 9.109743 2.503350 10.494810 10.479544 27 C 8.197340 7.620759 2.482470 9.482727 8.978401 28 C 10.341429 10.123418 3.772428 11.695825 11.501647 29 C 9.525177 8.800914 3.759406 10.793001 10.146041 30 C 10.528389 9.993628 4.270775 11.840692 11.358997 31 C 11.877620 11.218752 5.694157 13.174368 12.572201 32 H 2.773325 3.861276 4.307494 4.005077 4.835744 33 H 4.133904 4.467480 3.707861 5.457229 5.719482 34 H 2.951585 4.199649 4.734098 4.236583 5.201934 35 H 4.534806 3.771235 4.083284 5.550162 4.926490 36 H 3.345822 2.966038 5.332045 4.128743 3.811562 37 H 4.556357 4.596123 4.278559 5.520618 5.549686 38 H 3.971272 2.849944 4.940091 5.017407 4.161755 39 H 3.353004 1.084777 6.557122 3.870362 2.148513 40 H 2.153585 3.868332 8.683607 1.082762 3.412849 41 H 3.841592 2.165455 8.881982 3.402275 1.083670 42 H 3.313358 4.629054 7.167350 3.957865 5.130895 43 H 7.564731 8.269718 2.221546 8.918415 9.539036 44 H 5.444447 4.657918 8.156960 5.907725 5.171436 45 H 9.214282 9.463598 2.733538 10.589287 10.814399 46 H 7.468443 6.701335 2.674968 8.701684 8.037646 47 H 11.254811 11.135392 4.647493 12.621160 12.515337 48 H 9.895432 8.922896 4.629081 11.103818 10.227293 21 22 23 24 25 21 C 0.000000 22 C 6.829975 0.000000 23 C 4.718008 8.831820 0.000000 24 C 8.039438 2.531867 9.801007 0.000000 25 C 2.088140 7.664656 5.216145 8.256392 0.000000 26 C 9.004597 3.009759 11.082709 1.404559 9.283144 27 C 8.390086 3.778033 9.801118 1.404091 8.298374 28 C 10.131745 4.392414 12.199590 2.426345 10.216784 29 C 9.587920 4.954291 11.042879 2.426675 9.327175 30 C 10.405600 5.209958 12.190485 2.806906 10.244477 31 C 11.680826 6.608906 13.464267 4.230299 11.385875 32 H 4.769802 4.222116 4.866185 5.680231 5.927424 33 H 3.259835 3.776592 6.106360 4.785038 3.894472 34 H 2.648633 4.437835 5.188653 6.047564 4.134865 35 H 6.312066 4.900748 5.683322 4.863935 6.504313 36 H 5.952325 5.810073 4.296115 6.360158 6.448921 37 H 6.867341 4.714083 5.933312 5.285732 7.530779 38 H 3.742807 5.586670 5.059646 5.689552 3.228559 39 H 4.618471 7.200331 3.373324 7.384477 4.191574 40 H 4.583206 8.534083 2.162841 10.017747 5.862329 41 H 5.573155 9.382756 2.144929 9.805570 5.255457 42 H 1.081409 6.872451 4.819102 8.383558 3.149200 43 H 7.541575 1.080732 9.800010 2.938116 8.438199 44 H 3.132742 8.506830 5.759330 8.865111 1.081035 45 H 9.014624 2.702317 11.297945 2.164325 9.500056 46 H 7.866611 4.051625 8.921373 2.148204 7.689810 47 H 10.929968 5.048710 13.176325 3.409688 11.065430 48 H 10.022545 5.899731 11.222510 3.410394 9.571533 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.383317 2.789094 0.000000 29 C 2.788877 1.384566 2.427920 0.000000 30 C 2.413502 2.413616 1.404908 1.403639 0.000000 31 C 3.714612 3.715216 2.451357 2.450709 1.423393 32 H 6.800967 6.138527 8.068582 7.516667 8.390395 33 H 5.764621 5.246321 6.913138 6.486033 7.235081 34 H 6.994865 6.640628 8.260125 7.961923 8.697565 35 H 6.240807 4.593969 7.168605 5.784405 6.981143 36 H 7.687263 6.282095 8.734077 7.520825 8.669250 37 H 6.514704 5.366740 7.576595 6.610804 7.626198 38 H 6.940884 5.501566 7.845607 6.600160 7.703938 39 H 8.743058 7.052810 9.650928 8.143301 9.391464 40 H 11.166585 10.312795 12.414249 11.649151 12.644598 41 H 11.165090 9.502948 12.113099 10.592892 11.860358 42 H 9.291374 8.874270 10.493405 10.125131 10.882785 43 H 2.893232 4.318233 4.226130 5.310366 5.280393 44 H 9.891664 8.776104 10.727471 9.703694 10.647944 45 H 1.085535 3.404465 2.130736 3.874362 3.391324 46 H 3.394311 1.084467 3.873493 2.146004 3.399736 47 H 2.145990 3.873882 1.084799 3.410413 2.159761 48 H 3.873838 2.147656 3.410451 1.084975 2.158243 31 32 33 34 35 31 C 0.000000 32 H 9.785678 0.000000 33 H 8.562050 3.310866 0.000000 34 H 10.074205 2.563326 1.776642 0.000000 35 H 8.214503 3.060392 4.289209 4.715016 0.000000 36 H 9.938753 2.495129 4.742554 4.511930 1.773238 37 H 8.916514 2.488212 4.912715 4.842312 1.770579 38 H 8.891771 4.031000 2.565134 3.494962 3.463924 39 H 10.550121 4.311457 4.501607 4.653168 3.448594 40 H 14.003660 4.538519 6.138026 4.707202 6.433960 41 H 13.010670 5.811175 6.567986 6.204805 5.478006 42 H 12.201812 4.675026 3.653515 2.542797 6.694110 43 H 6.607803 5.158859 4.581623 5.191133 5.966554 44 H 11.707236 6.869648 4.783109 5.186989 7.118150 45 H 4.580022 6.829127 5.841667 6.904099 6.740128 46 H 4.593830 5.574816 4.871033 6.225305 3.670658 47 H 2.674533 8.945656 7.740854 9.048721 8.209298 48 H 2.673226 8.048380 7.055204 8.561900 5.966592 36 37 38 39 40 36 H 0.000000 37 H 1.771025 0.000000 38 H 3.970615 4.805051 0.000000 39 H 3.119126 4.646324 2.377432 0.000000 40 H 4.941977 6.184887 5.994420 4.953044 0.000000 41 H 4.478906 6.244532 4.713501 2.499389 4.300280 42 H 6.160364 6.979669 4.553326 5.277495 4.186736 43 H 6.857113 5.697725 6.557594 8.251024 9.373913 44 H 7.141679 8.292715 3.750100 4.558980 6.646154 45 H 8.029049 6.804702 7.370691 9.207893 11.175265 46 H 5.408916 4.668184 4.715168 6.082481 9.579924 47 H 9.738786 8.530414 8.828954 10.688753 13.303109 48 H 7.737922 6.962321 6.785832 8.165680 12.013784 41 42 43 44 45 41 H 0.000000 42 H 6.044835 0.000000 43 H 10.421761 7.518690 0.000000 44 H 5.464565 4.165677 9.282183 0.000000 45 H 11.574450 9.189108 2.214935 10.182028 0.000000 46 H 8.513038 8.400246 4.799854 8.143763 4.297835 47 H 13.149569 11.250988 4.669165 11.581012 2.454337 48 H 10.568939 10.636019 6.335750 9.850319 4.959302 46 47 48 46 H 0.000000 47 H 4.958291 0.000000 48 H 2.478944 4.305773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937144 0.0604719 0.0593990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6543618978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000097 -0.000034 0.000133 Rot= 1.000000 -0.000101 -0.000008 0.000045 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1628 1464. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002633 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000090992 -0.000029022 0.000118700 2 9 -0.000008460 0.000007912 0.000011356 3 9 -0.000027201 -0.000004989 -0.000028206 4 8 -0.000067414 -0.000032496 0.000019180 5 7 0.000037520 0.000010787 0.000016945 6 7 -0.000020680 0.000034421 -0.000066223 7 7 0.000040133 0.000004096 0.000010070 8 7 -0.000126815 0.000071157 0.000042979 9 7 0.000127358 0.000023781 -0.000000345 10 6 -0.000036800 0.000063072 -0.000044403 11 6 -0.000008340 -0.000062454 0.000103710 12 6 -0.000046189 -0.000053802 -0.000019591 13 6 0.000054201 -0.000032847 0.000136258 14 6 -0.000005658 0.000030782 0.000046438 15 6 -0.000027609 -0.000003090 -0.000174499 16 6 0.000026105 0.000020089 -0.000095908 17 6 -0.000042879 0.000010174 -0.000073315 18 6 0.000109426 -0.000002610 0.000039422 19 6 -0.000048209 -0.000021615 -0.000010668 20 6 0.000066501 0.000043841 -0.000030396 21 6 -0.000066364 -0.000027132 -0.000039908 22 6 -0.000088163 -0.000006855 -0.000033039 23 6 0.000017624 -0.000015661 0.000091715 24 6 -0.000063784 -0.000007149 -0.000002132 25 6 0.000077715 -0.000067881 0.000004323 26 6 -0.000024836 -0.000011486 0.000075952 27 6 0.000011129 -0.000008748 0.000067333 28 6 0.000106616 0.000014122 0.000012324 29 6 0.000011292 0.000015956 -0.000138999 30 6 0.000027933 -0.000001741 0.000082994 31 6 -0.000200601 -0.000028511 -0.000030996 32 1 0.000038603 0.000035291 -0.000042942 33 1 -0.000009478 0.000004663 -0.000022730 34 1 0.000039808 0.000014820 0.000001407 35 1 0.000013456 -0.000011742 -0.000033961 36 1 0.000005647 0.000004243 -0.000012475 37 1 -0.000005618 0.000000856 0.000002517 38 1 0.000045443 -0.000000411 0.000033459 39 1 -0.000026708 0.000005121 -0.000013533 40 1 0.000008825 0.000002339 0.000002440 41 1 0.000003733 0.000001745 -0.000003438 42 1 0.000041414 0.000026337 0.000004983 43 1 -0.000019251 -0.000016478 0.000001129 44 1 0.000001243 -0.000012137 0.000017352 45 1 0.000003900 0.000011754 -0.000032738 46 1 0.000001306 0.000003936 -0.000015270 47 1 -0.000028563 -0.000004367 -0.000004921 48 1 -0.000008302 0.000001934 0.000027647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200601 RMS 0.000049821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118377 RMS 0.000027028 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= -6.28D-07 DEPred=-6.05D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00383 0.00471 0.00713 0.00838 Eigenvalues --- 0.00991 0.01031 0.01291 0.01494 0.01668 Eigenvalues --- 0.01722 0.01761 0.01788 0.01803 0.01965 Eigenvalues --- 0.02032 0.02044 0.02117 0.02125 0.02137 Eigenvalues --- 0.02159 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02233 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02340 0.02420 0.02459 0.02569 Eigenvalues --- 0.02752 0.02827 0.03906 0.04920 0.05025 Eigenvalues --- 0.05404 0.05619 0.05674 0.05712 0.05912 Eigenvalues --- 0.06661 0.07516 0.09098 0.09299 0.12759 Eigenvalues --- 0.15132 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16029 0.16047 0.16101 0.16206 0.16958 Eigenvalues --- 0.17379 0.18905 0.19467 0.22029 0.22328 Eigenvalues --- 0.22483 0.22894 0.23246 0.23633 0.23995 Eigenvalues --- 0.24205 0.24467 0.24881 0.24997 0.25001 Eigenvalues --- 0.25020 0.25274 0.25495 0.26352 0.27022 Eigenvalues --- 0.27471 0.28131 0.28744 0.29273 0.30043 Eigenvalues --- 0.31843 0.32348 0.32958 0.33943 0.34343 Eigenvalues --- 0.34506 0.34559 0.34593 0.34934 0.35139 Eigenvalues --- 0.35309 0.35376 0.35401 0.35485 0.35565 Eigenvalues --- 0.35642 0.35727 0.35837 0.35924 0.36318 Eigenvalues --- 0.37288 0.39025 0.41447 0.41897 0.42281 Eigenvalues --- 0.42919 0.43185 0.44674 0.45301 0.45903 Eigenvalues --- 0.46612 0.46742 0.47064 0.47267 0.47556 Eigenvalues --- 0.47675 0.48130 0.49010 0.50189 0.52137 Eigenvalues --- 0.52455 0.53094 0.54356 0.56136 0.59426 Eigenvalues --- 0.61516 0.64491 1.22777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.19852342D-06. 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: 1.71292 -0.71875 0.33620 -0.44231 -0.21136 RFO-DIIS coefs: 0.07015 0.05644 0.19670 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216562 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000284 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 3.31711 0.00011 0.00039 0.00003 0.00042 3.31753 R2 3.23247 -0.00009 -0.00018 0.00001 -0.00017 3.23230 R3 2.56426 0.00001 0.00006 0.00002 0.00008 2.56434 R4 2.54012 0.00003 -0.00009 0.00002 -0.00007 2.54005 R5 2.66906 -0.00006 -0.00010 -0.00004 -0.00014 2.66892 R6 1.84060 -0.00002 -0.00004 0.00001 -0.00003 1.84057 R7 2.57208 -0.00005 -0.00010 0.00005 -0.00005 2.57203 R8 2.73798 0.00000 -0.00020 0.00012 -0.00008 2.73790 R9 2.54276 0.00006 0.00017 -0.00003 0.00014 2.54290 R10 2.45934 0.00004 0.00005 -0.00005 -0.00000 2.45934 R11 2.60374 0.00008 0.00020 -0.00006 0.00014 2.60388 R12 2.50951 -0.00002 -0.00000 -0.00002 -0.00002 2.50949 R13 2.50458 0.00003 0.00002 0.00001 0.00002 2.50460 R14 2.56160 0.00006 0.00015 -0.00005 0.00010 2.56169 R15 2.20993 0.00012 0.00011 -0.00003 0.00008 2.21001 R16 2.94461 0.00004 0.00033 -0.00008 0.00025 2.94486 R17 2.92155 -0.00002 0.00004 -0.00005 -0.00001 2.92154 R18 2.89049 -0.00002 0.00036 -0.00037 -0.00001 2.89049 R19 2.88162 -0.00002 0.00006 -0.00009 -0.00002 2.88159 R20 2.83755 -0.00002 -0.00001 -0.00004 -0.00005 2.83750 R21 2.07110 -0.00007 -0.00020 0.00007 -0.00013 2.07097 R22 2.06688 -0.00001 -0.00004 0.00001 -0.00002 2.06686 R23 2.06111 -0.00002 -0.00016 0.00009 -0.00007 2.06104 R24 2.63664 -0.00004 -0.00001 -0.00011 -0.00011 2.63652 R25 2.63899 0.00009 0.00031 -0.00010 0.00021 2.63920 R26 2.06159 0.00002 0.00011 -0.00005 0.00006 2.06165 R27 2.06539 -0.00000 -0.00011 0.00007 -0.00004 2.06536 R28 2.06386 -0.00000 -0.00006 0.00004 -0.00002 2.06385 R29 2.61726 0.00002 -0.00009 0.00007 -0.00001 2.61724 R30 2.62903 -0.00005 -0.00012 0.00001 -0.00011 2.62892 R31 2.04993 -0.00001 -0.00005 0.00003 -0.00002 2.04991 R32 2.60163 -0.00001 -0.00006 0.00001 -0.00004 2.60159 R33 2.76650 -0.00005 0.00003 -0.00009 -0.00007 2.76644 R34 2.62183 -0.00003 0.00007 -0.00007 0.00000 2.62184 R35 2.04612 -0.00000 0.00003 -0.00002 0.00000 2.04613 R36 2.62012 0.00005 0.00012 0.00000 0.00012 2.62024 R37 2.04784 0.00000 0.00005 -0.00003 0.00002 2.04786 R38 2.04357 -0.00003 -0.00010 0.00005 -0.00006 2.04351 R39 2.04229 -0.00001 -0.00001 -0.00001 -0.00002 2.04227 R40 2.65423 0.00004 0.00017 -0.00009 0.00008 2.65431 R41 2.65335 -0.00001 0.00028 -0.00021 0.00006 2.65341 R42 2.04286 -0.00002 -0.00007 0.00003 -0.00003 2.04283 R43 2.61409 0.00005 -0.00004 0.00010 0.00005 2.61414 R44 2.05136 -0.00003 -0.00015 0.00006 -0.00008 2.05128 R45 2.61645 0.00001 -0.00015 0.00011 -0.00003 2.61642 R46 2.04935 0.00001 -0.00008 0.00007 -0.00000 2.04934 R47 2.65489 0.00002 0.00019 -0.00012 0.00007 2.65496 R48 2.04997 -0.00003 -0.00004 -0.00001 -0.00005 2.04992 R49 2.65249 0.00003 0.00014 -0.00007 0.00007 2.65256 R50 2.05030 -0.00003 -0.00001 -0.00003 -0.00004 2.05026 R51 2.68982 -0.00005 -0.00028 0.00015 -0.00013 2.68969 A1 1.55812 -0.00000 -0.00002 -0.00004 -0.00006 1.55806 A2 1.86397 0.00001 -0.00006 0.00019 0.00013 1.86410 A3 2.09177 -0.00008 -0.00016 -0.00004 -0.00019 2.09158 A4 1.91223 0.00001 0.00010 -0.00014 -0.00003 1.91220 A5 2.26701 0.00007 0.00004 0.00015 0.00019 2.26720 A6 1.95075 -0.00004 -0.00007 0.00004 -0.00003 1.95073 A7 1.78029 -0.00002 -0.00015 0.00016 0.00001 1.78031 A8 1.78570 -0.00008 -0.00018 0.00009 -0.00009 1.78560 A9 1.86461 -0.00002 -0.00008 0.00002 -0.00006 1.86455 A10 1.89839 -0.00000 -0.00014 0.00013 -0.00001 1.89838 A11 1.93306 0.00000 -0.00000 0.00000 -0.00000 1.93305 A12 1.92288 0.00001 -0.00035 0.00024 -0.00010 1.92277 A13 1.91527 0.00001 0.00006 -0.00012 -0.00006 1.91521 A14 1.92860 0.00000 0.00049 -0.00027 0.00022 1.92882 A15 1.93826 0.00000 0.00027 -0.00019 0.00008 1.93834 A16 1.95791 0.00001 -0.00007 0.00005 -0.00002 1.95790 A17 1.84959 0.00000 -0.00025 0.00017 -0.00008 1.84951 A18 1.92981 -0.00001 -0.00017 0.00004 -0.00013 1.92968 A19 1.90629 -0.00000 0.00013 -0.00005 0.00008 1.90636 A20 1.87871 0.00001 0.00009 -0.00001 0.00008 1.87878 A21 1.93251 -0.00003 -0.00015 0.00012 -0.00004 1.93247 A22 1.90024 -0.00001 -0.00025 0.00002 -0.00022 1.90002 A23 1.87526 0.00002 0.00033 -0.00003 0.00030 1.87556 A24 1.89832 -0.00000 -0.00014 -0.00016 -0.00029 1.89802 A25 1.95690 0.00002 0.00037 -0.00003 0.00034 1.95724 A26 1.89966 -0.00001 -0.00018 0.00008 -0.00010 1.89955 A27 2.14009 0.00004 0.00029 -0.00016 0.00013 2.14022 A28 2.11318 -0.00001 -0.00010 0.00007 -0.00003 2.11316 A29 2.02986 -0.00003 -0.00018 0.00008 -0.00010 2.02976 A30 1.92633 0.00004 0.00021 -0.00008 0.00013 1.92646 A31 1.93242 0.00000 0.00005 0.00001 0.00006 1.93248 A32 1.92717 -0.00002 -0.00017 0.00005 -0.00012 1.92705 A33 1.89499 -0.00002 0.00001 -0.00002 -0.00001 1.89498 A34 1.89186 -0.00001 -0.00005 0.00001 -0.00004 1.89182 A35 1.89000 0.00000 -0.00006 0.00003 -0.00003 1.88997 A36 1.98693 -0.00001 -0.00005 0.00001 -0.00005 1.98688 A37 2.11234 -0.00006 -0.00004 -0.00009 -0.00013 2.11221 A38 2.18391 0.00007 0.00010 0.00008 0.00018 2.18409 A39 2.07754 -0.00001 0.00005 -0.00013 -0.00008 2.07746 A40 2.04548 -0.00003 -0.00022 0.00014 -0.00008 2.04540 A41 2.16010 0.00004 0.00017 -0.00001 0.00016 2.16025 A42 2.13358 -0.00000 0.00007 -0.00008 -0.00001 2.13357 A43 2.05722 0.00003 -0.00001 0.00005 0.00004 2.05726 A44 2.09237 -0.00003 -0.00006 0.00003 -0.00003 2.09234 A45 2.00126 0.00000 0.00003 -0.00004 -0.00001 2.00125 A46 2.08206 0.00000 0.00025 -0.00020 0.00005 2.08211 A47 2.19986 -0.00000 -0.00028 0.00024 -0.00005 2.19982 A48 2.04553 -0.00002 -0.00003 -0.00002 -0.00006 2.04548 A49 2.11287 -0.00000 0.00003 -0.00002 0.00002 2.11289 A50 2.12478 0.00002 0.00000 0.00004 0.00004 2.12482 A51 2.06614 0.00001 -0.00001 0.00005 0.00005 2.06618 A52 2.12209 -0.00001 0.00001 -0.00001 0.00000 2.12209 A53 2.09496 0.00000 -0.00001 -0.00004 -0.00005 2.09491 A54 1.93108 0.00003 0.00001 0.00004 0.00004 1.93112 A55 2.13660 -0.00003 -0.00030 0.00007 -0.00023 2.13637 A56 2.21547 0.00000 0.00029 -0.00011 0.00018 2.21565 A57 1.92768 0.00005 0.00011 0.00003 0.00014 1.92782 A58 2.10431 -0.00004 -0.00015 -0.00001 -0.00016 2.10415 A59 2.25114 -0.00001 0.00004 -0.00003 0.00002 2.25115 A60 2.06793 0.00002 0.00006 0.00002 0.00008 2.06801 A61 2.08410 -0.00002 -0.00004 -0.00000 -0.00005 2.08405 A62 2.13116 0.00000 -0.00002 -0.00002 -0.00004 2.13112 A63 2.12115 0.00002 -0.00028 0.00025 -0.00002 2.12113 A64 2.09227 -0.00002 0.00015 -0.00019 -0.00004 2.09223 A65 2.06977 0.00001 0.00013 -0.00007 0.00006 2.06983 A66 2.01523 0.00007 0.00021 -0.00014 0.00007 2.01530 A67 2.11551 -0.00003 -0.00018 0.00013 -0.00005 2.11545 A68 2.15241 -0.00003 -0.00003 0.00002 -0.00002 2.15240 A69 2.11167 -0.00001 -0.00006 0.00002 -0.00004 2.11163 A70 2.09759 0.00001 0.00013 -0.00008 0.00004 2.09764 A71 2.07392 0.00000 -0.00006 0.00006 -0.00000 2.07392 A72 2.11117 0.00003 0.00004 0.00002 0.00005 2.11122 A73 2.07349 -0.00000 0.00018 -0.00016 0.00002 2.07352 A74 2.09852 -0.00003 -0.00021 0.00014 -0.00007 2.09845 A75 2.09268 -0.00003 -0.00022 0.00011 -0.00011 2.09257 A76 2.09990 0.00000 -0.00009 0.00008 -0.00001 2.09989 A77 2.09060 0.00002 0.00031 -0.00019 0.00012 2.09072 A78 2.09288 -0.00004 -0.00029 0.00012 -0.00016 2.09271 A79 2.10056 0.00002 0.00002 0.00003 0.00005 2.10061 A80 2.08975 0.00003 0.00027 -0.00016 0.00011 2.08986 A81 2.08821 0.00005 0.00041 -0.00020 0.00020 2.08841 A82 2.09717 0.00001 -0.00023 0.00013 -0.00010 2.09707 A83 2.09781 -0.00005 -0.00017 0.00007 -0.00010 2.09770 A84 3.14343 -0.00011 0.00195 -0.00245 -0.00051 3.14292 A85 3.14199 0.00001 0.00010 -0.00031 -0.00022 3.14177 D1 0.00788 0.00001 0.00015 -0.00007 0.00008 0.00796 D2 -3.13025 0.00001 -0.00031 0.00042 0.00010 -3.13014 D3 -0.00654 -0.00001 -0.00013 0.00014 0.00001 -0.00653 D4 -3.13822 -0.00000 0.00036 0.00015 0.00051 -3.13772 D5 -2.88504 0.00003 0.00054 0.00078 0.00133 -2.88371 D6 -0.80976 0.00003 0.00001 0.00116 0.00117 -0.80860 D7 1.31299 0.00003 0.00053 0.00091 0.00144 1.31443 D8 3.00629 0.00000 -0.00001 -0.00027 -0.00028 3.00601 D9 0.01564 -0.00001 0.00008 -0.00016 -0.00008 0.01556 D10 -1.03402 0.00001 -0.00129 0.00031 -0.00098 -1.03500 D11 1.05215 -0.00002 -0.00171 0.00020 -0.00150 1.05065 D12 3.10682 -0.00002 -0.00187 0.00029 -0.00158 3.10524 D13 1.92184 0.00001 -0.00139 0.00013 -0.00126 1.92057 D14 -2.27518 -0.00002 -0.00181 0.00003 -0.00179 -2.27697 D15 -0.22051 -0.00002 -0.00198 0.00011 -0.00186 -0.22237 D16 -0.02228 0.00000 -0.00012 0.00014 0.00002 -0.02227 D17 3.12804 0.00002 0.00020 0.00034 0.00054 3.12858 D18 -2.99307 0.00001 -0.00000 0.00030 0.00030 -2.99277 D19 0.15726 0.00003 0.00032 0.00050 0.00082 0.15808 D20 -0.00680 -0.00001 -0.00013 -0.00003 -0.00015 -0.00695 D21 3.13116 -0.00001 0.00036 -0.00054 -0.00018 3.13099 D22 0.00160 0.00000 0.00003 0.00014 0.00017 0.00177 D23 3.13964 0.00001 0.00015 0.00006 0.00020 3.13984 D24 -0.00456 0.00001 -0.00001 0.00013 0.00012 -0.00444 D25 3.12859 0.00000 0.00006 -0.00005 0.00001 3.12860 D26 0.01794 0.00000 0.00010 -0.00005 0.00005 0.01799 D27 -3.13288 -0.00002 -0.00024 -0.00026 -0.00051 -3.13338 D28 -0.00815 -0.00001 -0.00006 -0.00005 -0.00011 -0.00826 D29 -3.14110 -0.00000 -0.00014 0.00014 0.00000 -3.14110 D30 -0.95283 -0.00000 -0.00005 0.00022 0.00017 -0.95266 D31 1.21659 -0.00001 -0.00011 0.00017 0.00005 1.21664 D32 -3.02103 -0.00000 -0.00020 0.00029 0.00009 -3.02094 D33 -3.01212 0.00001 0.00035 -0.00008 0.00027 -3.01185 D34 -0.84270 -0.00000 0.00029 -0.00013 0.00015 -0.84255 D35 1.20286 0.00001 0.00020 -0.00002 0.00019 1.20305 D36 1.14378 -0.00001 -0.00007 0.00017 0.00010 1.14388 D37 -2.96998 -0.00002 -0.00014 0.00012 -0.00002 -2.97000 D38 -0.92442 -0.00001 -0.00022 0.00023 0.00001 -0.92440 D39 1.28218 -0.00001 0.00032 -0.00034 -0.00003 1.28216 D40 -0.80514 0.00002 0.00080 -0.00034 0.00046 -0.80469 D41 -2.90685 0.00001 0.00088 -0.00032 0.00057 -2.90628 D42 -2.96264 -0.00004 -0.00006 -0.00010 -0.00016 -2.96281 D43 1.23322 -0.00001 0.00042 -0.00010 0.00032 1.23353 D44 -0.86849 -0.00001 0.00051 -0.00008 0.00043 -0.86806 D45 -0.84329 -0.00001 0.00010 -0.00026 -0.00016 -0.84344 D46 -2.93061 0.00001 0.00059 -0.00026 0.00032 -2.93029 D47 1.25087 0.00001 0.00067 -0.00024 0.00043 1.25130 D48 -3.05391 -0.00001 -0.00022 -0.00016 -0.00037 -3.05429 D49 0.07701 -0.00001 0.00020 -0.00023 -0.00003 0.07698 D50 1.17484 0.00001 -0.00015 -0.00011 -0.00026 1.17458 D51 -1.97742 0.00001 0.00027 -0.00018 0.00009 -1.97734 D52 -0.94901 -0.00001 -0.00007 -0.00017 -0.00024 -0.94925 D53 2.18191 -0.00001 0.00034 -0.00024 0.00011 2.18201 D54 1.11433 0.00000 0.00054 0.00011 0.00065 1.11498 D55 -0.98440 -0.00000 0.00035 0.00018 0.00053 -0.98386 D56 -3.07743 0.00001 0.00050 0.00010 0.00060 -3.07682 D57 -1.07094 0.00001 0.00055 0.00015 0.00070 -1.07024 D58 3.11351 -0.00000 0.00037 0.00022 0.00059 3.11410 D59 1.02048 0.00001 0.00051 0.00015 0.00066 1.02114 D60 -3.13519 0.00001 0.00047 0.00017 0.00064 -3.13455 D61 1.04927 0.00000 0.00028 0.00024 0.00053 1.04979 D62 -1.04377 0.00001 0.00043 0.00017 0.00060 -1.04317 D63 1.77246 0.00002 0.00029 0.00113 0.00142 1.77388 D64 -1.36526 0.00003 -0.00023 0.00168 0.00145 -1.36381 D65 -2.33662 0.00002 0.00047 0.00095 0.00142 -2.33520 D66 0.80884 0.00002 -0.00005 0.00149 0.00144 0.81029 D67 -0.25562 0.00001 0.00058 0.00090 0.00148 -0.25414 D68 2.88984 0.00002 0.00006 0.00144 0.00151 2.89135 D69 -0.00078 0.00001 0.00078 -0.00014 0.00064 -0.00014 D70 3.12776 0.00001 0.00056 0.00001 0.00056 3.12833 D71 -3.13217 0.00001 0.00038 -0.00007 0.00031 -3.13187 D72 -0.00363 0.00001 0.00016 0.00008 0.00023 -0.00340 D73 -3.13065 -0.00000 -0.00055 0.00008 -0.00047 -3.13112 D74 0.01702 -0.00000 -0.00069 0.00017 -0.00052 0.01650 D75 0.00091 -0.00000 -0.00015 0.00001 -0.00014 0.00077 D76 -3.13460 -0.00000 -0.00030 0.00010 -0.00019 -3.13479 D77 3.13278 -0.00001 -0.00021 0.00004 -0.00017 3.13261 D78 -0.00693 -0.00000 -0.00016 0.00008 -0.00009 -0.00702 D79 0.00401 -0.00000 0.00001 -0.00010 -0.00009 0.00392 D80 -3.13569 -0.00000 0.00006 -0.00007 -0.00001 -3.13570 D81 0.00120 -0.00000 -0.00002 -0.00006 -0.00008 0.00112 D82 -3.14050 0.00000 0.00018 -0.00004 0.00014 -3.14036 D83 3.13659 -0.00000 0.00013 -0.00016 -0.00003 3.13656 D84 -0.00510 0.00000 0.00032 -0.00013 0.00019 -0.00491 D85 0.00435 0.00000 0.00009 -0.00019 -0.00010 0.00425 D86 3.13496 -0.00000 -0.00045 -0.00020 -0.00065 3.13431 D87 -3.13341 -0.00000 -0.00004 -0.00010 -0.00014 -3.13355 D88 -0.00280 -0.00001 -0.00058 -0.00011 -0.00069 -0.00348 D89 -3.13561 -0.00002 -0.00302 -0.00072 -0.00375 -3.13936 D90 0.00560 -0.00002 -0.00305 -0.00064 -0.00369 0.00191 D91 0.00199 -0.00001 -0.00289 -0.00082 -0.00371 -0.00172 D92 -3.13998 -0.00001 -0.00292 -0.00073 -0.00365 3.13955 D93 3.14136 -0.00000 -0.00014 0.00004 -0.00010 3.14126 D94 -0.00166 -0.00000 -0.00019 0.00005 -0.00015 -0.00181 D95 -0.00213 -0.00001 -0.00019 0.00000 -0.00019 -0.00232 D96 3.13803 -0.00001 -0.00024 0.00001 -0.00023 3.13780 D97 3.13933 0.00001 0.00014 0.00004 0.00019 3.13952 D98 -0.00082 0.00001 0.00020 0.00003 0.00023 -0.00059 D99 -0.00216 0.00000 -0.00005 0.00002 -0.00003 -0.00218 D100 3.14087 -0.00000 0.00001 0.00001 0.00002 3.14089 D101 3.14049 -0.00000 -0.00020 0.00000 -0.00019 3.14030 D102 -0.00052 -0.00001 -0.00053 -0.00004 -0.00058 -0.00110 D103 -0.00072 -0.00000 -0.00017 -0.00008 -0.00025 -0.00097 D104 3.14145 -0.00001 -0.00051 -0.00013 -0.00064 3.14082 D105 -3.14012 0.00000 0.00020 -0.00002 0.00018 -3.13994 D106 0.00162 -0.00000 0.00006 0.00004 0.00011 0.00173 D107 0.00110 0.00000 0.00017 0.00006 0.00024 0.00134 D108 -3.14034 0.00000 0.00004 0.00013 0.00016 -3.14018 D109 -0.00016 0.00000 0.00005 0.00004 0.00009 -0.00007 D110 -3.14118 -0.00000 -0.00008 -0.00001 -0.00008 -3.14126 D111 3.14086 0.00000 0.00039 0.00008 0.00047 3.14133 D112 -0.00016 0.00000 0.00026 0.00004 0.00030 0.00014 D113 -0.00060 -0.00000 -0.00006 0.00000 -0.00006 -0.00066 D114 3.14096 0.00000 -0.00008 0.00002 -0.00006 3.14090 D115 3.14084 0.00000 0.00008 -0.00006 0.00002 3.14086 D116 -0.00078 0.00000 0.00005 -0.00004 0.00001 -0.00077 D117 0.00067 0.00000 0.00007 0.00003 0.00010 0.00077 D118 -3.14068 0.00000 0.00005 0.00000 0.00005 -3.14063 D119 -3.14149 0.00000 0.00020 0.00007 0.00027 -3.14122 D120 0.00035 0.00000 0.00018 0.00004 0.00022 0.00057 D121 -0.00029 -0.00000 -0.00006 -0.00005 -0.00011 -0.00041 D122 3.14105 -0.00000 -0.00004 -0.00002 -0.00006 3.14099 D123 3.14133 -0.00000 -0.00004 -0.00007 -0.00011 3.14122 D124 -0.00051 -0.00000 -0.00002 -0.00004 -0.00006 -0.00057 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.013639 0.000006 NO RMS Displacement 0.002166 0.000004 NO Predicted change in Energy=-5.591667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762451 -1.439577 2.593734 2 9 0 -3.564243 -1.047068 1.717299 3 9 0 -6.943630 -1.000962 -1.530692 4 8 0 -0.807294 0.404298 -1.190687 5 7 0 -2.264413 1.997601 0.870070 6 7 0 1.602536 -1.022184 0.197356 7 7 0 -2.041174 2.791762 -0.212501 8 7 0 -3.947422 3.409056 0.852615 9 7 0 8.797563 0.572521 -1.741657 10 6 0 -1.524456 -0.142209 -0.103630 11 6 0 -0.840780 -1.496462 0.252801 12 6 0 -1.432828 0.832327 1.093045 13 6 0 -2.985343 -0.385996 -0.485720 14 6 0 -0.756643 -2.405878 -0.968315 15 6 0 0.518476 -1.302551 0.860617 16 6 0 -3.939757 -0.825126 0.432326 17 6 0 -3.436315 -0.164202 -1.788771 18 6 0 2.691936 -0.890791 1.030778 19 6 0 -5.271107 -1.038866 0.116083 20 6 0 -4.761736 -0.366214 -2.159962 21 6 0 -3.406723 2.371414 1.475169 22 6 0 2.419378 -1.080756 2.366791 23 6 0 -5.657437 -0.801429 -1.195136 24 6 0 4.000760 -0.577120 0.454849 25 6 0 -3.079863 3.617972 -0.167836 26 6 0 5.142787 -0.435372 1.260195 27 6 0 4.132625 -0.411731 -0.933252 28 6 0 6.374469 -0.140304 0.703834 29 6 0 5.359968 -0.116705 -1.502077 30 6 0 6.494074 0.021621 -0.686616 31 6 0 7.758914 0.324119 -1.264996 32 1 0 -1.479100 -1.966490 1.009529 33 1 0 -0.393873 1.155441 1.204527 34 1 0 -1.759909 0.370392 2.025337 35 1 0 -0.118749 -1.958474 -1.731961 36 1 0 -1.748554 -2.571280 -1.396417 37 1 0 -0.336227 -3.375498 -0.692889 38 1 0 -1.071836 1.339021 -1.261152 39 1 0 -2.714000 0.171543 -2.525149 40 1 0 -5.976272 -1.375366 0.865673 41 1 0 -5.099926 -0.191827 -3.174645 42 1 0 -3.788312 1.869415 2.353672 43 1 0 3.093181 -1.039160 3.210722 44 1 0 -3.202848 4.403217 -0.900546 45 1 0 5.070237 -0.557061 2.336401 46 1 0 3.252837 -0.519103 -1.558161 47 1 0 7.249449 -0.033537 1.336084 48 1 0 5.450728 0.008399 -2.575964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431984 0.000000 3 F 8.751397 4.687412 0.000000 4 O 4.492863 4.261879 6.304362 0.000000 5 N 4.893579 3.417216 6.053934 2.984716 0.000000 6 N 2.573440 5.385764 8.719149 3.125507 4.952266 7 N 5.799957 4.558562 6.336913 2.859946 1.361061 8 N 6.980233 4.555387 5.840006 4.802506 2.196595 9 N 9.349181 12.938380 15.821046 9.622117 11.455098 10 C 3.766813 2.880154 5.669339 1.412332 2.464633 11 C 2.837878 3.124734 6.377394 2.386978 3.823117 12 C 3.497551 2.909424 6.372902 2.406228 1.448833 13 C 4.963772 2.371800 4.139829 2.421867 2.835391 14 C 3.991187 4.116006 6.369370 2.819415 5.004364 15 C 1.755561 4.179446 7.841705 2.979740 4.316893 16 C 5.211525 1.356991 3.592716 3.736038 3.311524 17 C 6.201820 3.617782 3.614973 2.755476 3.621627 18 C 2.543012 6.295674 9.970827 4.342439 5.738818 19 C 6.534764 2.340373 2.347474 4.869907 4.339221 20 C 7.366572 4.114694 2.357869 4.143765 4.583158 21 C 5.758199 3.430664 5.737406 4.211100 1.345643 22 C 1.710458 6.018862 10.142123 5.027171 5.801237 23 C 7.481826 3.595007 1.344137 4.997768 4.859245 24 C 3.975589 7.684003 11.131114 5.175747 6.786309 25 C 6.925925 5.054795 6.174190 4.066754 2.089930 26 C 4.687654 8.740451 12.417343 6.489632 7.806290 27 C 4.985396 8.165222 11.107995 5.013480 7.069579 28 C 6.062556 10.031317 13.531651 7.447383 8.901042 29 C 6.297843 9.532654 12.335366 6.197058 8.260058 30 C 6.763675 10.396665 13.502964 7.328745 9.112566 31 C 8.182354 11.789323 14.764526 8.566906 10.383936 32 H 2.794977 2.386230 6.102954 3.303469 4.043536 33 H 3.162451 3.894256 7.418276 2.544049 2.078465 34 H 3.156162 2.315103 6.434044 3.354315 2.058392 35 H 4.444930 4.959787 6.894661 2.519873 5.198555 36 H 4.848423 3.913461 5.428881 3.127676 5.126183 37 H 3.969480 4.653029 7.070934 3.841427 5.918693 38 H 5.093659 4.558145 6.326622 0.973989 2.529442 39 H 6.394090 4.495141 4.500387 2.338908 3.881254 40 H 6.957061 2.578940 2.611230 5.840732 5.015459 41 H 8.318566 5.198161 2.599332 4.766355 5.403096 42 H 5.631740 2.993501 5.769175 4.857522 2.130675 43 H 2.444036 6.822878 11.100452 6.055549 6.588200 44 H 7.878568 6.057171 6.602703 4.670570 3.130931 45 H 4.404779 8.670504 12.628715 6.921700 7.904019 46 H 4.928238 7.581555 10.207884 4.179997 6.532239 47 H 6.755722 10.867774 14.511989 8.455021 9.739418 48 H 7.127578 10.040709 12.479244 6.421727 8.680753 6 7 8 9 10 6 N 0.000000 7 N 5.290632 0.000000 8 N 7.132131 2.269209 0.000000 9 N 7.620450 11.168775 13.312055 0.000000 10 C 3.262365 2.981113 4.404164 10.475593 0.000000 11 C 2.489540 4.477311 5.837389 10.057644 1.558351 12 C 3.668093 2.431856 3.608397 10.619036 1.546011 13 C 4.681876 3.326297 4.137531 11.888356 1.529580 14 C 2.973066 5.407100 6.878250 10.037518 2.541931 15 C 1.301426 4.946391 6.491807 8.878683 2.539633 16 C 5.550771 4.135493 4.254997 12.996882 2.566575 17 C 5.483690 3.628880 4.472843 12.256131 2.548605 18 C 1.377914 6.124481 7.912112 6.863407 4.430036 19 C 6.874144 5.021369 4.698791 14.281990 3.858713 20 C 6.818446 4.600747 4.898101 13.598190 3.841700 21 C 6.184011 2.211255 1.325380 12.748670 3.514803 22 C 2.318860 6.445593 7.936454 7.764915 4.747387 23 C 7.395605 5.191719 4.984538 14.530431 4.325215 24 C 2.452726 6.949797 8.900642 5.399595 5.570373 25 C 6.602217 1.327966 1.355590 12.362237 4.069689 26 C 3.742639 8.012023 9.878140 4.835736 6.811614 27 C 2.837653 6.992685 9.114544 4.835691 5.723939 28 C 4.879095 8.958779 10.916114 3.515669 7.940089 29 C 4.222115 8.055997 10.227565 3.514184 7.025069 30 C 5.079181 8.986040 11.084620 2.592810 8.041364 31 C 6.469312 10.160646 12.289810 1.169487 9.367347 32 H 3.323827 4.944719 5.917240 10.937340 2.137564 33 H 3.121232 2.720132 4.222599 9.669657 2.161803 34 H 4.072691 3.309088 3.923516 11.211213 2.202430 35 H 2.749859 5.345018 7.081607 9.268583 2.815367 36 H 4.021146 5.499955 6.757040 11.010143 2.760779 37 H 3.176386 6.416596 7.839610 10.005643 3.494748 38 H 3.854192 2.037091 4.125780 9.910773 1.933588 39 H 5.241136 3.559014 4.838606 11.545160 2.716102 40 H 7.616411 5.832016 5.196836 15.128074 4.720052 41 H 7.548700 5.199237 5.523898 13.992064 4.713552 42 H 6.486315 3.238590 2.156151 13.298793 3.900001 43 H 3.361947 7.263334 8.655483 7.724218 5.754305 44 H 7.330217 2.102304 2.148562 12.625037 4.910497 45 H 4.100829 8.263394 9.962424 5.639102 7.043850 46 H 2.461387 6.387423 8.549036 5.654139 5.008018 47 H 5.844805 9.833418 11.724126 3.498064 8.891906 48 H 4.854069 8.334366 10.566213 3.495083 7.401913 11 12 13 14 15 11 C 0.000000 12 C 2.545543 0.000000 13 C 2.525411 2.527274 0.000000 14 C 1.524874 3.897743 3.046297 0.000000 15 C 1.501538 2.901605 3.863864 2.487619 0.000000 16 C 3.175938 3.077076 1.395188 3.820051 4.504133 17 C 3.560862 3.648547 1.396607 3.588719 4.894432 18 C 3.667719 4.470648 5.897973 4.264335 2.218655 19 C 4.455994 4.380435 2.452167 4.839941 5.843213 20 C 4.740547 4.806266 2.441117 4.649841 6.154776 21 C 4.799866 2.532009 3.409686 5.984652 5.411366 22 C 3.907735 4.485734 6.150652 4.792284 2.435402 23 C 5.077379 5.074668 2.795700 5.161733 6.528334 24 C 4.932193 5.649577 7.051726 5.291752 3.580112 25 C 5.598916 3.473091 4.017679 6.505758 6.182014 26 C 6.159856 6.698784 8.313673 6.606998 4.721855 27 C 5.226674 6.052093 7.132070 5.280416 4.132022 28 C 7.355434 7.877270 9.438299 7.666919 5.972273 29 C 6.590341 7.333307 8.411285 6.552720 5.516212 30 C 7.548984 8.164571 9.490303 7.651470 6.313092 31 C 8.920368 9.502987 10.795860 8.947380 7.719341 32 H 1.095909 2.800445 2.646223 2.151017 2.110284 33 H 2.852735 1.093736 3.456687 4.187581 2.644311 34 H 2.733463 1.090657 2.894688 4.204303 3.057179 35 H 2.161959 4.182826 3.499024 1.090979 2.749136 36 H 2.167766 4.228670 2.671045 1.092940 3.441410 37 H 2.163257 4.700839 3.999731 1.092140 2.727821 38 H 3.222639 2.435015 2.690444 3.769531 3.742846 39 H 3.742753 3.894787 2.131607 3.591390 4.907674 40 H 5.173351 5.056530 3.427940 5.627610 6.495158 41 H 5.620479 5.719238 3.426292 5.351077 7.005961 42 H 4.942745 2.865839 3.713999 6.205219 5.553287 43 H 4.943123 5.335895 7.144141 5.844092 3.495922 44 H 6.458776 4.456303 4.812064 7.235489 7.036032 45 H 6.337506 6.765071 8.537330 6.949230 4.842749 46 H 4.581759 5.550740 6.331093 4.470321 3.733766 47 H 8.292494 8.728730 10.401643 8.662319 6.866037 48 H 7.060425 7.843713 8.700113 6.851622 6.152706 16 17 18 19 20 16 C 0.000000 17 C 2.371402 0.000000 18 C 6.658965 6.784781 0.000000 19 C 1.384986 2.785671 8.016773 0.000000 20 C 2.757936 1.391162 8.124853 2.427406 0.000000 21 C 3.404337 4.133222 6.930593 4.117408 4.748141 22 C 6.651775 7.238640 1.376701 8.013177 8.518830 23 C 2.366351 2.385758 8.641453 1.387415 1.386572 24 C 7.944421 7.779102 1.463935 9.289537 9.146751 25 C 4.565165 4.130294 7.421542 5.154445 4.761407 26 C 9.128520 9.108826 2.503339 10.493921 10.478637 27 C 8.197503 7.621158 2.482438 9.482857 8.978672 28 C 10.340501 10.122506 3.772422 11.694969 11.500757 29 C 9.525160 8.801082 3.759383 10.792987 10.146130 30 C 10.527766 9.993093 4.270619 11.840120 11.358452 31 C 11.876893 11.218109 5.693931 13.173707 12.571563 32 H 2.773212 3.861271 4.307566 4.004753 4.835520 33 H 4.134276 4.467409 3.706679 5.457757 5.719568 34 H 2.952742 4.200422 4.732721 4.237897 5.202911 35 H 4.535275 3.772120 4.083212 5.550472 4.927049 36 H 3.345852 2.965890 5.332286 4.128478 3.811113 37 H 4.555868 4.596077 4.279552 5.519721 5.549164 38 H 3.971948 2.851110 4.938722 5.018466 4.163058 39 H 3.352982 1.084766 6.557234 3.870399 2.148433 40 H 2.153589 3.868381 8.683312 1.082763 3.412910 41 H 3.841523 2.165412 8.881849 3.402303 1.083681 42 H 3.312862 4.628103 7.166756 3.957725 5.130155 43 H 7.564887 8.270115 2.221524 8.918414 9.539225 44 H 5.445655 4.658838 8.155061 5.909949 5.173368 45 H 9.212891 9.462178 2.733559 10.587981 10.813020 46 H 7.469211 6.702529 2.674952 8.702349 8.038590 47 H 11.253521 11.134063 4.647475 12.619961 12.514055 48 H 9.895746 8.923509 4.629046 11.104127 10.227796 21 22 23 24 25 21 C 0.000000 22 C 6.830514 0.000000 23 C 4.718386 8.831777 0.000000 24 C 8.037768 2.531786 9.800691 0.000000 25 C 2.088111 7.664465 5.218269 8.253590 0.000000 26 C 9.001021 3.009656 11.081854 1.404599 9.277975 27 C 8.389766 3.777975 9.801315 1.404125 8.297249 28 C 10.127952 4.392336 12.198767 2.426374 10.211211 29 C 9.586950 4.954251 11.042929 2.426724 9.325168 30 C 10.402915 5.209767 12.189964 2.806786 10.240270 31 C 11.677816 6.608645 13.463663 4.230109 11.381226 32 H 4.769692 4.221945 4.865841 5.680395 5.927465 33 H 3.260231 3.777011 6.106786 4.782947 3.893839 34 H 2.649297 4.437213 5.189926 6.045619 4.135101 35 H 6.312241 4.900229 5.683661 4.864219 6.504724 36 H 5.951954 5.809910 4.295609 6.360698 6.448925 37 H 6.866980 4.713899 5.932399 5.287503 7.530726 38 H 3.742324 5.586221 5.060990 5.687485 3.228177 39 H 4.617558 7.200757 3.373341 7.384368 4.191497 40 H 4.583931 8.533879 2.162867 10.017342 5.864363 41 H 5.572962 9.382838 2.144969 9.805313 5.257007 42 H 1.081379 6.873070 4.818825 8.382166 3.149183 43 H 7.542739 1.080722 9.800072 2.938030 8.438601 44 H 3.132700 8.506403 5.761955 8.861875 1.081018 45 H 9.009803 2.702264 11.296657 2.164352 9.493483 46 H 7.868032 4.051587 8.922135 2.148247 7.691000 47 H 10.925070 5.048624 13.175145 3.409698 11.058480 48 H 10.022473 5.899675 11.222916 3.410435 9.570741 26 27 28 29 30 26 C 0.000000 27 C 2.414994 0.000000 28 C 1.383345 2.789190 0.000000 29 C 2.789061 1.384548 2.428129 0.000000 30 C 2.413481 2.413517 1.404947 1.403676 0.000000 31 C 3.714503 3.715037 2.451258 2.450607 1.423323 32 H 6.801216 6.138659 8.068888 7.516829 8.390530 33 H 5.760936 5.245504 6.909421 6.484654 7.232273 34 H 6.991559 6.639798 8.256832 7.960688 8.695088 35 H 6.241521 4.593967 7.169429 5.784574 6.981615 36 H 7.688320 6.282232 8.735227 7.521116 8.669940 37 H 6.517551 5.367712 7.579628 6.612198 7.628465 38 H 6.937376 5.500824 7.842003 6.598885 7.701209 39 H 8.742212 7.053412 9.650070 8.143631 9.391023 40 H 11.165693 10.312833 12.413395 11.649069 12.643999 41 H 11.164241 9.503273 12.112266 10.593040 11.859877 42 H 9.288286 8.874049 10.490140 10.124352 10.880494 43 H 2.893096 4.318175 4.226025 5.310341 5.280206 44 H 9.885867 8.774621 10.721130 9.701204 10.643048 45 H 1.085492 3.404536 2.130724 3.874503 3.391285 46 H 3.394414 1.084466 3.873589 2.145942 3.399645 47 H 2.145986 3.873953 1.084772 3.410604 2.159850 48 H 3.874000 2.147652 3.410642 1.084953 2.158328 31 32 33 34 35 31 C 0.000000 32 H 9.785769 0.000000 33 H 8.559063 3.310920 0.000000 34 H 10.071565 2.563539 1.776537 0.000000 35 H 8.214978 3.060456 4.288953 4.715327 0.000000 36 H 9.939444 2.495387 4.742206 4.512423 1.773242 37 H 8.918845 2.487909 4.912526 4.842242 1.770572 38 H 8.888879 4.030913 2.563768 3.494666 3.464608 39 H 10.549559 4.311625 4.501281 4.653681 3.449848 40 H 14.002976 4.538136 6.138647 4.708526 6.434151 41 H 13.010101 5.810948 6.568045 6.205773 5.478549 42 H 12.199226 4.674755 3.654109 2.543480 6.694089 43 H 6.607545 5.158580 4.582645 5.190804 5.965881 44 H 11.701799 6.869706 4.782231 5.187152 7.118570 45 H 4.579904 6.829414 5.836976 6.899842 6.741001 46 H 4.593658 5.574872 4.871861 6.225775 3.670094 47 H 2.674526 8.945978 7.736365 9.044709 8.210275 48 H 2.673208 8.048508 7.054585 8.561325 5.966574 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.970730 4.805281 0.000000 39 H 3.119166 4.646771 2.378529 0.000000 40 H 4.941747 6.183829 5.995396 4.953082 0.000000 41 H 4.478346 6.244012 4.714919 2.499305 4.300339 42 H 6.159834 6.979078 4.552748 5.276344 4.186874 43 H 6.856786 5.697148 6.557496 8.251628 9.373754 44 H 7.141742 8.292710 3.749740 4.559098 6.648566 45 H 8.030375 6.808086 7.366313 9.206513 11.173989 46 H 5.408466 4.667877 4.716316 6.084012 9.580429 47 H 9.740162 8.533928 8.824587 10.687446 13.301936 48 H 7.737941 6.963159 6.785508 8.166516 12.013992 41 42 43 44 45 41 H 0.000000 42 H 6.044116 0.000000 43 H 10.421990 7.519925 0.000000 44 H 5.466705 4.165676 9.282348 0.000000 45 H 11.573125 9.184877 2.214861 10.174779 0.000000 46 H 8.514034 8.401502 4.799812 8.144788 4.297906 47 H 13.148338 11.246727 4.669059 11.573151 2.454318 48 H 10.569522 10.636003 6.335704 9.849154 4.959421 46 47 48 46 H 0.000000 47 H 4.958360 0.000000 48 H 2.478892 4.305959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936050 0.0604876 0.0594054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6402967806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000022 -0.000132 0.000052 Rot= 1.000000 -0.000118 0.000002 -0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1198 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3326 2932. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002725 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036673 -0.000024884 0.000038372 2 9 -0.000002533 0.000006949 -0.000006918 3 9 -0.000050987 -0.000007093 -0.000026844 4 8 -0.000045561 -0.000019786 -0.000007840 5 7 -0.000027171 0.000048561 0.000054055 6 7 -0.000006382 0.000032263 -0.000017864 7 7 0.000013029 0.000006250 -0.000013808 8 7 -0.000070882 0.000034759 0.000023622 9 7 0.000043122 -0.000003188 0.000015410 10 6 -0.000022253 -0.000008755 -0.000008846 11 6 -0.000003428 0.000006990 0.000051877 12 6 -0.000005784 -0.000042475 -0.000040568 13 6 0.000040727 -0.000011890 0.000032404 14 6 0.000003267 0.000029114 0.000031869 15 6 -0.000005092 -0.000003365 -0.000090226 16 6 0.000041279 0.000014026 -0.000016256 17 6 0.000008047 0.000009381 0.000002658 18 6 0.000068310 0.000004832 0.000010270 19 6 -0.000066589 -0.000011832 -0.000041371 20 6 0.000008404 0.000016685 -0.000017852 21 6 0.000006181 -0.000041182 -0.000049830 22 6 -0.000062990 -0.000009128 -0.000010681 23 6 0.000068470 0.000001532 0.000074296 24 6 -0.000037749 -0.000006296 -0.000017845 25 6 0.000061240 -0.000048735 0.000015125 26 6 -0.000021557 -0.000000860 0.000011636 27 6 -0.000004578 -0.000013859 0.000078016 28 6 0.000032637 0.000004039 -0.000027497 29 6 0.000024536 0.000010594 -0.000053812 30 6 0.000012775 -0.000011801 0.000065186 31 6 -0.000055603 0.000020460 -0.000046795 32 1 0.000020464 0.000007762 -0.000014602 33 1 0.000001775 0.000004160 -0.000005656 34 1 0.000001796 -0.000003529 0.000006225 35 1 -0.000000855 -0.000008511 -0.000014098 36 1 -0.000009294 0.000002837 -0.000017065 37 1 -0.000001815 -0.000008389 -0.000001533 38 1 0.000028563 0.000006018 0.000023326 39 1 -0.000014208 0.000001723 -0.000013404 40 1 0.000011204 0.000000672 0.000000883 41 1 0.000004600 0.000004807 0.000004005 42 1 0.000007760 0.000016445 0.000012743 43 1 -0.000007904 -0.000010502 -0.000001393 44 1 -0.000003837 -0.000001177 0.000011335 45 1 -0.000001590 0.000003373 -0.000003721 46 1 -0.000006991 0.000002603 -0.000008849 47 1 -0.000009676 -0.000002499 -0.000006087 48 1 0.000000453 0.000002900 0.000017950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090226 RMS 0.000028172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066286 RMS 0.000015421 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= -9.19D-07 DEPred=-5.59D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00361 0.00472 0.00607 0.00698 Eigenvalues --- 0.00981 0.01047 0.01291 0.01514 0.01598 Eigenvalues --- 0.01707 0.01758 0.01803 0.01855 0.01971 Eigenvalues --- 0.02035 0.02045 0.02117 0.02126 0.02142 Eigenvalues --- 0.02171 0.02171 0.02179 0.02190 0.02208 Eigenvalues --- 0.02213 0.02231 0.02240 0.02257 0.02261 Eigenvalues --- 0.02272 0.02338 0.02442 0.02458 0.02495 Eigenvalues --- 0.02731 0.02808 0.03913 0.04932 0.05111 Eigenvalues --- 0.05410 0.05637 0.05677 0.05755 0.05971 Eigenvalues --- 0.06726 0.07488 0.08489 0.09291 0.12806 Eigenvalues --- 0.15099 0.15945 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16018 0.16040 0.16138 0.16249 0.17038 Eigenvalues --- 0.17619 0.18936 0.19913 0.21995 0.22237 Eigenvalues --- 0.22462 0.22802 0.23224 0.23434 0.23941 Eigenvalues --- 0.24233 0.24476 0.24789 0.24882 0.25001 Eigenvalues --- 0.25025 0.25303 0.25512 0.26193 0.27227 Eigenvalues --- 0.27777 0.28158 0.28981 0.29305 0.30008 Eigenvalues --- 0.31208 0.32546 0.33066 0.33286 0.34321 Eigenvalues --- 0.34361 0.34525 0.34610 0.34863 0.35277 Eigenvalues --- 0.35345 0.35386 0.35393 0.35460 0.35531 Eigenvalues --- 0.35648 0.35775 0.35878 0.35958 0.36288 Eigenvalues --- 0.36863 0.39513 0.41433 0.42096 0.42255 Eigenvalues --- 0.42926 0.43136 0.44616 0.45128 0.46141 Eigenvalues --- 0.46730 0.46908 0.47029 0.47098 0.47528 Eigenvalues --- 0.47698 0.48227 0.48539 0.51322 0.52009 Eigenvalues --- 0.52871 0.53504 0.54949 0.57818 0.60846 Eigenvalues --- 0.61987 0.65209 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.32729750D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25266 -0.63252 -0.79055 0.40767 -0.18342 RFO-DIIS coefs: -0.26714 0.07275 0.03353 0.10703 0.00000 Iteration 1 RMS(Cart)= 0.00424564 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31753 0.00003 0.00072 -0.00026 0.00046 3.31799 R2 3.23230 -0.00005 -0.00028 0.00006 -0.00022 3.23208 R3 2.56434 -0.00001 0.00015 -0.00006 0.00010 2.56444 R4 2.54005 0.00006 -0.00017 0.00012 -0.00005 2.54000 R5 2.66892 -0.00003 -0.00022 0.00008 -0.00015 2.66877 R6 1.84057 -0.00001 -0.00006 0.00003 -0.00003 1.84054 R7 2.57203 -0.00001 -0.00011 0.00004 -0.00007 2.57196 R8 2.73790 0.00002 -0.00026 0.00016 -0.00010 2.73780 R9 2.54290 -0.00001 0.00028 -0.00013 0.00015 2.54305 R10 2.45934 0.00002 0.00001 -0.00002 -0.00001 2.45933 R11 2.60388 0.00003 0.00028 -0.00011 0.00017 2.60405 R12 2.50949 -0.00003 -0.00002 -0.00002 -0.00003 2.50946 R13 2.50460 0.00002 0.00002 -0.00002 0.00000 2.50461 R14 2.56169 0.00003 0.00020 -0.00008 0.00012 2.56182 R15 2.21001 0.00003 0.00015 -0.00007 0.00008 2.21009 R16 2.94486 -0.00002 0.00054 -0.00034 0.00019 2.94505 R17 2.92154 -0.00002 0.00001 -0.00003 -0.00002 2.92151 R18 2.89049 -0.00005 0.00023 -0.00030 -0.00007 2.89042 R19 2.88159 -0.00002 0.00002 -0.00006 -0.00004 2.88155 R20 2.83750 -0.00002 -0.00006 -0.00003 -0.00009 2.83741 R21 2.07097 -0.00002 -0.00026 0.00014 -0.00013 2.07084 R22 2.06686 0.00000 -0.00004 0.00004 -0.00001 2.06685 R23 2.06104 0.00000 -0.00018 0.00010 -0.00008 2.06096 R24 2.63652 -0.00002 -0.00013 -0.00001 -0.00014 2.63639 R25 2.63920 0.00001 0.00043 -0.00022 0.00022 2.63942 R26 2.06165 0.00000 0.00013 -0.00007 0.00006 2.06171 R27 2.06536 0.00001 -0.00011 0.00009 -0.00002 2.06533 R28 2.06385 0.00001 -0.00006 0.00005 -0.00001 2.06384 R29 2.61724 0.00003 -0.00008 0.00009 0.00001 2.61726 R30 2.62892 -0.00001 -0.00020 0.00009 -0.00012 2.62880 R31 2.04991 -0.00000 -0.00005 0.00003 -0.00002 2.04989 R32 2.60159 0.00000 -0.00009 0.00005 -0.00004 2.60155 R33 2.76644 -0.00003 -0.00005 -0.00003 -0.00008 2.76636 R34 2.62184 -0.00004 0.00006 -0.00009 -0.00003 2.62181 R35 2.04613 -0.00001 0.00002 -0.00002 -0.00000 2.04612 R36 2.62024 0.00002 0.00021 -0.00008 0.00014 2.62038 R37 2.04786 -0.00001 0.00006 -0.00004 0.00002 2.04788 R38 2.04351 -0.00000 -0.00012 0.00007 -0.00005 2.04346 R39 2.04227 -0.00001 -0.00003 -0.00000 -0.00003 2.04224 R40 2.65431 0.00000 0.00018 -0.00010 0.00008 2.65439 R41 2.65341 -0.00004 0.00026 -0.00021 0.00005 2.65346 R42 2.04283 -0.00000 -0.00007 0.00003 -0.00004 2.04279 R43 2.61414 0.00003 0.00003 0.00004 0.00006 2.61421 R44 2.05128 -0.00000 -0.00018 0.00010 -0.00008 2.05120 R45 2.61642 0.00003 -0.00014 0.00012 -0.00002 2.61640 R46 2.04934 0.00001 -0.00005 0.00006 0.00000 2.04935 R47 2.65496 -0.00002 0.00021 -0.00016 0.00005 2.65502 R48 2.04992 -0.00001 -0.00008 0.00002 -0.00006 2.04987 R49 2.65256 -0.00000 0.00016 -0.00009 0.00007 2.65264 R50 2.05026 -0.00002 -0.00004 -0.00001 -0.00005 2.05021 R51 2.68969 0.00001 -0.00032 0.00020 -0.00012 2.68957 A1 1.55806 -0.00000 -0.00007 -0.00001 -0.00008 1.55798 A2 1.86410 0.00000 0.00011 0.00000 0.00012 1.86422 A3 2.09158 -0.00005 -0.00033 0.00004 -0.00029 2.09129 A4 1.91220 0.00001 0.00004 -0.00003 0.00001 1.91221 A5 2.26720 0.00004 0.00021 -0.00005 0.00015 2.26735 A6 1.95073 -0.00002 -0.00005 0.00002 -0.00003 1.95070 A7 1.78031 -0.00002 -0.00006 -0.00001 -0.00007 1.78023 A8 1.78560 -0.00004 -0.00016 -0.00001 -0.00018 1.78543 A9 1.86455 -0.00002 -0.00009 0.00006 -0.00003 1.86452 A10 1.89838 0.00001 -0.00019 0.00023 0.00004 1.89842 A11 1.93305 0.00000 -0.00004 0.00002 -0.00002 1.93303 A12 1.92277 0.00001 -0.00029 0.00010 -0.00019 1.92259 A13 1.91521 0.00002 -0.00003 -0.00005 -0.00008 1.91513 A14 1.92882 -0.00002 0.00060 -0.00033 0.00027 1.92910 A15 1.93834 -0.00001 0.00026 -0.00017 0.00010 1.93844 A16 1.95790 -0.00000 -0.00006 -0.00001 -0.00007 1.95783 A17 1.84951 0.00001 -0.00026 0.00015 -0.00010 1.84941 A18 1.92968 0.00001 -0.00027 0.00020 -0.00006 1.92962 A19 1.90636 -0.00001 0.00018 -0.00011 0.00007 1.90644 A20 1.87878 -0.00000 0.00014 -0.00008 0.00006 1.87885 A21 1.93247 -0.00001 -0.00019 0.00011 -0.00009 1.93239 A22 1.90002 -0.00000 -0.00041 0.00021 -0.00020 1.89982 A23 1.87556 0.00001 0.00059 -0.00032 0.00027 1.87584 A24 1.89802 0.00001 -0.00045 0.00020 -0.00025 1.89777 A25 1.95724 0.00000 0.00067 -0.00031 0.00036 1.95760 A26 1.89955 -0.00000 -0.00023 0.00012 -0.00010 1.89945 A27 2.14022 0.00000 0.00035 -0.00023 0.00012 2.14034 A28 2.11316 0.00001 -0.00011 0.00010 -0.00001 2.11314 A29 2.02976 -0.00001 -0.00023 0.00013 -0.00011 2.02966 A30 1.92646 0.00002 0.00025 -0.00008 0.00017 1.92663 A31 1.93248 0.00000 0.00011 -0.00004 0.00008 1.93256 A32 1.92705 -0.00000 -0.00023 0.00011 -0.00012 1.92693 A33 1.89498 -0.00001 0.00001 -0.00005 -0.00004 1.89495 A34 1.89182 -0.00001 -0.00008 0.00003 -0.00005 1.89177 A35 1.88997 -0.00000 -0.00006 0.00002 -0.00004 1.88993 A36 1.98688 0.00000 -0.00010 0.00006 -0.00004 1.98684 A37 2.11221 -0.00006 -0.00013 -0.00010 -0.00023 2.11198 A38 2.18409 0.00006 0.00023 0.00003 0.00027 2.18436 A39 2.07746 -0.00001 -0.00005 -0.00006 -0.00010 2.07736 A40 2.04540 -0.00000 -0.00024 0.00016 -0.00008 2.04532 A41 2.16025 0.00001 0.00028 -0.00010 0.00019 2.16044 A42 2.13357 -0.00001 0.00004 -0.00006 -0.00003 2.13354 A43 2.05726 0.00002 0.00001 0.00005 0.00006 2.05732 A44 2.09234 -0.00002 -0.00004 0.00001 -0.00004 2.09231 A45 2.00125 -0.00001 0.00001 -0.00005 -0.00004 2.00121 A46 2.08211 -0.00001 0.00022 -0.00015 0.00007 2.08218 A47 2.19982 0.00002 -0.00023 0.00020 -0.00002 2.19979 A48 2.04548 -0.00001 -0.00008 -0.00001 -0.00009 2.04539 A49 2.11289 -0.00000 0.00005 -0.00004 0.00001 2.11290 A50 2.12482 0.00002 0.00003 0.00005 0.00008 2.12489 A51 2.06618 0.00000 0.00005 0.00001 0.00006 2.06624 A52 2.12209 -0.00001 0.00002 -0.00002 -0.00000 2.12209 A53 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1.02200 D60 -3.13455 0.00000 0.00096 -0.00015 0.00081 -3.13374 D61 1.04979 0.00000 0.00071 -0.00002 0.00069 1.05049 D62 -1.04317 0.00001 0.00086 -0.00009 0.00077 -1.04240 D63 1.77388 0.00002 0.00154 0.00025 0.00178 1.77566 D64 -1.36381 0.00002 0.00124 0.00076 0.00200 -1.36181 D65 -2.33520 0.00001 0.00164 0.00018 0.00181 -2.33339 D66 0.81029 0.00002 0.00135 0.00069 0.00203 0.81232 D67 -0.25414 0.00001 0.00179 0.00011 0.00191 -0.25223 D68 2.89135 0.00001 0.00150 0.00062 0.00213 2.89348 D69 -0.00014 0.00000 0.00132 -0.00061 0.00070 0.00057 D70 3.12833 0.00000 0.00101 -0.00043 0.00058 3.12891 D71 -3.13187 0.00001 0.00069 -0.00026 0.00043 -3.13144 D72 -0.00340 0.00000 0.00038 -0.00007 0.00030 -0.00310 D73 -3.13112 0.00000 -0.00093 0.00048 -0.00045 -3.13157 D74 0.01650 0.00000 -0.00106 0.00050 -0.00056 0.01594 D75 0.00077 -0.00000 -0.00030 0.00013 -0.00017 0.00060 D76 -3.13479 -0.00000 -0.00044 0.00015 -0.00029 -3.13508 D77 3.13261 -0.00001 -0.00038 0.00012 -0.00026 3.13234 D78 -0.00702 -0.00000 -0.00025 0.00011 -0.00013 -0.00715 D79 0.00392 -0.00000 -0.00008 -0.00006 -0.00014 0.00378 D80 -3.13570 -0.00000 0.00006 -0.00007 -0.00001 -3.13572 D81 0.00112 -0.00000 -0.00006 -0.00004 -0.00010 0.00102 D82 -3.14036 0.00000 0.00028 -0.00016 0.00012 -3.14024 D83 3.13656 -0.00000 0.00008 -0.00006 0.00001 3.13658 D84 -0.00491 0.00000 0.00042 -0.00018 0.00024 -0.00468 D85 0.00425 0.00000 -0.00004 -0.00005 -0.00008 0.00416 D86 3.13431 -0.00000 -0.00128 -0.00002 -0.00129 3.13302 D87 -3.13355 0.00000 -0.00009 0.00020 0.00010 -3.13345 D88 -0.00348 -0.00000 -0.00134 0.00023 -0.00111 -0.00459 D89 -3.13936 -0.00001 -0.00776 -0.00011 -0.00787 3.13596 D90 0.00191 -0.00001 -0.00768 -0.00016 -0.00785 -0.00593 D91 -0.00172 -0.00001 -0.00770 -0.00036 -0.00806 -0.00978 D92 3.13955 -0.00001 -0.00762 -0.00042 -0.00804 3.13151 D93 3.14126 -0.00000 -0.00019 0.00007 -0.00013 3.14113 D94 -0.00181 -0.00000 -0.00032 0.00016 -0.00016 -0.00197 D95 -0.00232 -0.00000 -0.00033 0.00007 -0.00026 -0.00257 D96 3.13780 -0.00000 -0.00045 0.00016 -0.00029 3.13751 D97 3.13952 0.00000 0.00026 -0.00001 0.00024 3.13976 D98 -0.00059 0.00000 0.00039 -0.00011 0.00028 -0.00031 D99 -0.00218 0.00000 -0.00008 0.00010 0.00002 -0.00216 D100 3.14089 0.00000 0.00005 0.00001 0.00006 3.14095 D101 3.14030 -0.00000 -0.00042 -0.00006 -0.00048 3.13982 D102 -0.00110 -0.00000 -0.00120 0.00001 -0.00120 -0.00229 D103 -0.00097 -0.00000 -0.00049 -0.00000 -0.00050 -0.00147 D104 3.14082 -0.00000 -0.00128 0.00006 -0.00121 3.13960 D105 -3.13994 0.00000 0.00039 0.00003 0.00043 -3.13951 D106 0.00173 0.00000 0.00021 0.00007 0.00029 0.00201 D107 0.00134 0.00000 0.00046 -0.00002 0.00044 0.00178 D108 -3.14018 0.00000 0.00029 0.00002 0.00030 -3.13988 D109 -0.00007 0.00000 0.00018 0.00004 0.00021 0.00014 D110 -3.14126 -0.00000 -0.00017 0.00003 -0.00013 -3.14139 D111 3.14133 0.00000 0.00095 -0.00003 0.00092 -3.14093 D112 0.00014 0.00000 0.00061 -0.00003 0.00058 0.00071 D113 -0.00066 -0.00000 -0.00012 0.00001 -0.00011 -0.00077 D114 3.14090 -0.00000 -0.00016 0.00001 -0.00015 3.14075 D115 3.14086 0.00000 0.00006 -0.00003 0.00003 3.14089 D116 -0.00077 0.00000 0.00003 -0.00003 -0.00000 -0.00077 D117 0.00077 -0.00000 0.00018 -0.00005 0.00013 0.00090 D118 -3.14063 -0.00000 0.00007 -0.00007 0.00000 -3.14063 D119 -3.14122 0.00000 0.00052 -0.00005 0.00047 -3.14075 D120 0.00057 0.00000 0.00041 -0.00007 0.00034 0.00091 D121 -0.00041 -0.00000 -0.00021 0.00002 -0.00018 -0.00059 D122 3.14099 0.00000 -0.00010 0.00005 -0.00005 3.14094 D123 3.14122 -0.00000 -0.00017 0.00003 -0.00014 3.14108 D124 -0.00057 0.00000 -0.00007 0.00005 -0.00002 -0.00058 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.029097 0.000006 NO RMS Displacement 0.004246 0.000004 NO Predicted change in Energy=-5.937658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762545 -1.445129 2.592369 2 9 0 -3.564362 -1.046033 1.717499 3 9 0 -6.944096 -0.999507 -1.530159 4 8 0 -0.807308 0.403710 -1.190978 5 7 0 -2.262342 1.997179 0.871136 6 7 0 1.601846 -1.022595 0.196421 7 7 0 -2.037543 2.792559 -0.210167 8 7 0 -3.945489 3.408640 0.852956 9 7 0 8.796950 0.575090 -1.740089 10 6 0 -1.524406 -0.142587 -0.103876 11 6 0 -0.841475 -1.497512 0.251877 12 6 0 -1.431404 0.831330 1.093182 13 6 0 -2.985526 -0.385380 -0.485564 14 6 0 -0.758133 -2.406580 -0.969526 15 6 0 0.518025 -1.304630 0.859360 16 6 0 -3.939971 -0.824224 0.432477 17 6 0 -3.436731 -0.163196 -1.788590 18 6 0 2.691403 -0.892353 1.029965 19 6 0 -5.271432 -1.037733 0.116517 20 6 0 -4.762221 -0.364804 -2.159516 21 6 0 -3.405665 2.370220 1.474974 22 6 0 2.419130 -1.085173 2.365604 23 6 0 -5.657901 -0.800131 -1.194616 24 6 0 4.000014 -0.577095 0.454520 25 6 0 -3.076262 3.618723 -0.165922 26 6 0 5.140280 -0.427253 1.260968 27 6 0 4.133487 -0.418345 -0.934227 28 6 0 6.371944 -0.131308 0.704951 29 6 0 5.360737 -0.122467 -1.502789 30 6 0 6.493108 0.023560 -0.686196 31 6 0 7.757854 0.326902 -1.264188 32 1 0 -1.479914 -1.967280 1.008570 33 1 0 -0.392179 1.153896 1.203682 34 1 0 -1.757652 0.369376 2.025706 35 1 0 -0.119440 -1.959849 -1.732944 36 1 0 -1.750093 -2.570692 -1.397977 37 1 0 -0.339006 -3.376784 -0.694204 38 1 0 -1.070007 1.339026 -1.260204 39 1 0 -2.714553 0.172618 -2.525055 40 1 0 -5.976515 -1.374048 0.866265 41 1 0 -5.100563 -0.190241 -3.174127 42 1 0 -3.788133 1.867210 2.352482 43 1 0 3.093208 -1.046038 3.209414 44 1 0 -3.198139 4.404825 -0.897867 45 1 0 5.066264 -0.542570 2.337733 46 1 0 3.255021 -0.531692 -1.559944 47 1 0 7.245490 -0.018140 1.338022 48 1 0 5.452754 -0.002676 -2.577146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432471 0.000000 3 F 8.751350 4.687435 0.000000 4 O 4.494036 4.261730 6.304302 0.000000 5 N 4.895107 3.416537 6.055176 2.984725 0.000000 6 N 2.573622 5.385530 8.718643 3.124620 4.950377 7 N 5.801094 4.558712 6.340063 2.860431 1.361022 8 N 6.982136 4.553768 5.839746 4.801609 2.196710 9 N 9.348965 12.937735 15.820997 9.621470 11.452021 10 C 3.767824 2.880111 5.669359 1.412254 2.464507 11 C 2.837874 3.125059 6.376961 2.386974 3.822985 12 C 3.499034 2.909256 6.373668 2.406188 1.448781 13 C 4.964350 2.371709 4.139880 2.421756 2.835528 14 C 3.990481 4.116566 6.368697 2.819431 5.004376 15 C 1.755805 4.179612 7.841310 2.979735 4.316541 16 C 5.211940 1.357043 3.592691 3.735907 3.311673 17 C 6.202425 3.617783 3.614942 2.755429 3.622231 18 C 2.543062 6.295309 9.970384 4.342044 5.737091 19 C 6.534883 2.340364 2.347511 4.869877 4.339904 20 C 7.366855 4.114631 2.357862 4.143672 4.584017 21 C 5.760159 3.428525 5.736408 4.210216 1.345722 22 C 1.710341 6.018617 10.141711 5.027520 5.800906 23 C 7.481939 3.594968 1.344111 4.997750 4.860257 24 C 3.975562 7.683411 11.130630 5.174939 6.783625 25 C 6.927280 5.054252 6.176514 4.066350 2.089823 26 C 4.687565 8.738541 12.415715 6.486628 7.799273 27 C 4.985421 8.165937 11.108813 5.015292 7.071119 28 C 6.062494 10.029564 13.530203 7.444626 8.894323 29 C 6.297867 9.533133 12.336079 6.198296 8.260736 30 C 6.763534 10.395888 13.502495 7.327714 9.109246 31 C 8.182144 11.788468 14.764058 8.565819 10.380451 32 H 2.794581 2.386672 6.102378 3.303332 4.043268 33 H 3.164929 3.894412 7.418803 2.543522 2.078274 34 H 3.156727 2.315723 6.435621 3.354309 2.058516 35 H 4.444228 4.960656 6.894875 2.520576 5.199167 36 H 4.848000 3.914377 5.428052 3.127101 5.126082 37 H 3.968157 4.653132 7.069475 3.841644 5.918530 38 H 5.094319 4.558182 6.328232 0.973971 2.529316 39 H 6.394947 4.495170 4.500302 2.338963 3.881704 40 H 6.956968 2.578890 2.611387 5.840665 5.016001 41 H 8.318850 5.198106 2.599260 4.766309 5.404115 42 H 5.633632 2.990027 5.766548 4.856259 2.130566 43 H 2.443769 6.822686 11.100143 6.056339 6.588674 44 H 7.879767 6.056906 6.605966 4.670214 3.130790 45 H 4.404708 8.667518 12.626089 6.917088 7.893650 46 H 4.928338 7.583546 10.209883 4.184929 6.538092 47 H 6.755610 10.865241 14.509785 8.451115 9.730281 48 H 7.127596 10.041959 12.480854 6.424561 8.684053 6 7 8 9 10 6 N 0.000000 7 N 5.288276 0.000000 8 N 7.130204 2.269371 0.000000 9 N 7.620511 11.164411 13.308744 0.000000 10 C 3.261602 2.981558 4.403224 10.474858 0.000000 11 C 2.489667 4.477585 5.836654 10.057975 1.558453 12 C 3.666310 2.431572 3.608443 10.616606 1.545999 13 C 4.681360 3.327734 4.136152 11.887938 1.529544 14 C 2.973945 5.407824 6.877316 10.039110 2.542084 15 C 1.301422 4.945884 6.491373 8.878687 2.539625 16 C 5.550389 4.136827 4.253701 12.996434 2.566565 17 C 5.483256 3.631203 4.471534 12.256034 2.548661 18 C 1.378003 6.122045 7.910640 6.863256 4.429537 19 C 6.873759 5.023534 4.697947 14.281721 3.858764 20 C 6.817953 4.603561 4.897032 13.598178 3.841677 21 C 6.182318 2.211296 1.325381 12.746096 3.513702 22 C 2.318884 6.444636 7.936677 7.764649 4.747450 23 C 7.395161 5.194570 4.983840 14.530365 4.325258 24 C 2.452813 6.946112 8.898082 5.399485 5.569545 25 C 6.599835 1.327947 1.355656 12.357787 4.069344 26 C 3.742753 8.003285 9.870753 4.835522 6.808955 27 C 2.837726 6.993981 9.116452 4.835723 5.725145 28 C 4.879224 8.950191 10.908830 3.515376 7.937675 29 C 4.222180 8.056227 10.228593 3.514322 7.025850 30 C 5.079163 8.981423 11.081158 2.592791 8.040351 31 C 6.469231 10.155797 12.286076 1.169530 9.366274 32 H 3.324043 4.944930 5.916401 10.937674 2.137526 33 H 3.118946 2.718714 4.222901 9.666484 2.161600 34 H 4.070638 3.308970 3.924169 11.208174 2.202641 35 H 2.750222 5.346340 7.081399 9.269735 2.816067 36 H 4.021717 5.500725 6.755655 11.011499 2.760675 37 H 3.178416 6.417173 7.838521 10.008840 3.494810 38 H 3.851988 2.037513 4.125184 9.908115 1.933585 39 H 5.240827 3.561058 4.837148 11.545253 2.716231 40 H 7.616020 5.833936 5.196089 15.127706 4.720057 41 H 7.548225 5.202331 5.523001 13.992251 4.713556 42 H 6.484709 3.238519 2.156234 13.296730 3.898389 43 H 3.361969 7.263123 8.656807 7.723880 5.754692 44 H 7.327633 2.102217 2.148557 12.619762 4.910271 45 H 4.100955 8.250997 9.951298 5.638778 7.039772 46 H 2.461461 6.394042 8.555446 5.654237 5.011433 47 H 5.844903 9.821996 11.713929 3.497673 8.888511 48 H 4.854112 8.337894 10.570225 3.495444 7.403878 11 12 13 14 15 11 C 0.000000 12 C 2.545450 0.000000 13 C 2.525393 2.527473 0.000000 14 C 1.524852 3.897707 3.046432 0.000000 15 C 1.501493 2.901254 3.863769 2.487508 0.000000 16 C 3.175943 3.077385 1.395116 3.820152 4.504082 17 C 3.560794 3.648976 1.396720 3.588667 4.894344 18 C 3.667815 4.469074 5.897574 4.264991 2.218705 19 C 4.455809 4.380991 2.452230 4.839742 5.843018 20 C 4.740263 4.806779 2.441144 4.649478 6.154501 21 C 4.798999 2.532124 3.407867 5.983546 5.410993 22 C 3.907610 4.485383 6.150543 4.792099 2.435392 23 C 5.077071 5.075329 2.795776 5.161306 6.528048 24 C 4.932368 5.647288 7.051119 5.292909 3.580147 25 C 5.598633 3.472817 4.017866 6.505673 6.181384 26 C 6.159960 6.693222 8.311489 6.609395 4.721898 27 C 5.227016 6.053106 7.133213 5.280366 4.132072 28 C 7.355624 7.872080 9.436320 7.669337 5.972344 29 C 6.590678 7.333620 8.412132 6.553023 5.516259 30 C 7.549156 8.161898 9.489573 7.652866 6.313038 31 C 8.920504 9.500216 10.795082 8.948786 7.719227 32 H 1.095842 2.800309 2.646075 2.151003 2.110244 33 H 2.852677 1.093732 3.456642 4.187332 2.644122 34 H 2.733335 1.090614 2.895481 4.204329 3.056365 35 H 2.162083 4.183171 3.499908 1.091010 2.748766 36 H 2.167791 4.228615 2.671025 1.092927 3.441343 37 H 2.163148 4.700671 3.999512 1.092138 2.727982 38 H 3.222509 2.434500 2.691255 3.769792 3.742101 39 H 3.742874 3.895126 2.131738 3.591590 4.907758 40 H 5.173137 5.056996 3.427961 5.627412 6.494914 41 H 5.620168 5.719813 3.426344 5.350620 7.005670 42 H 4.941325 2.865842 3.711179 6.203380 5.552746 43 H 4.942933 5.336203 7.144252 5.843581 3.495882 44 H 6.458588 4.455951 4.812615 7.235607 7.035311 45 H 6.337515 6.756938 8.533876 6.952417 4.842809 46 H 4.582225 5.555132 6.334045 4.468691 3.733847 47 H 8.292602 8.721814 10.398750 8.665298 6.866073 48 H 7.060823 7.845923 8.702054 6.851154 6.152740 16 17 18 19 20 16 C 0.000000 17 C 2.371360 0.000000 18 C 6.658586 6.784538 0.000000 19 C 1.384993 2.785745 8.016375 0.000000 20 C 2.757823 1.391099 8.124507 2.427438 0.000000 21 C 3.402463 4.131587 6.929405 4.115900 4.746590 22 C 6.651560 7.238680 1.376679 8.012827 8.518653 23 C 2.366283 2.385810 8.641074 1.387402 1.386645 24 C 7.943861 7.778691 1.463894 9.289034 9.146312 25 C 4.565507 4.131090 7.419294 5.155689 4.762915 26 C 9.126606 9.106846 2.503333 10.492197 10.476790 27 C 8.198374 7.622548 2.482406 9.483681 8.979856 28 C 10.338761 10.120715 3.772427 11.693420 11.499101 29 C 9.525801 8.802203 3.759376 10.793650 10.147132 30 C 10.527075 9.992590 4.270487 11.839556 11.357990 31 C 11.876147 11.217572 5.693737 13.173111 12.571091 32 H 2.773147 3.861082 4.307646 4.004426 4.835105 33 H 4.134555 4.467406 3.704834 5.458230 5.719687 34 H 2.953909 4.201404 4.730492 4.239293 5.204089 35 H 4.535984 3.772993 4.083388 5.551020 4.927631 36 H 3.346084 2.965360 5.332787 4.128375 3.810354 37 H 4.555428 4.595729 4.281185 5.518809 5.548332 38 H 3.972595 2.852585 4.936814 5.019593 4.164642 39 H 3.352959 1.084754 6.557186 3.870462 2.148344 40 H 2.153599 3.868452 8.682835 1.082761 3.412980 41 H 3.841419 2.165360 8.881559 3.402319 1.083690 42 H 3.309576 4.625420 7.165796 3.954544 5.127267 43 H 7.564799 8.270402 2.221501 8.918143 9.539248 44 H 5.446382 4.660164 8.152505 5.911764 5.175661 45 H 9.209865 9.458932 2.733601 10.585223 10.809994 46 H 7.471494 6.705789 2.674952 8.704424 8.041362 47 H 11.250970 11.131333 4.647456 12.617645 12.511517 48 H 9.897275 8.925835 4.629020 11.105644 10.229920 21 22 23 24 25 21 C 0.000000 22 C 6.830901 0.000000 23 C 4.717033 8.831470 0.000000 24 C 8.035676 2.531715 9.800241 0.000000 25 C 2.088015 7.663850 5.220090 8.250063 0.000000 26 C 8.994711 3.009607 11.080147 1.404641 9.269170 27 C 8.391612 3.777905 9.802288 1.404149 8.298717 28 C 10.121869 4.392308 12.197248 2.426416 10.202439 29 C 9.588033 4.954222 11.043758 2.426790 9.325593 30 C 10.400153 5.209613 12.189503 2.806695 10.235660 31 C 11.674858 6.608428 13.463192 4.229956 11.376307 32 H 4.768643 4.221635 4.865372 5.680598 5.927157 33 H 3.261003 3.777162 6.107200 4.780056 3.893005 34 H 2.650024 4.435849 5.191355 6.042777 4.135242 35 H 6.311855 4.899744 5.684126 4.864865 6.505292 36 H 5.950409 5.809796 4.295021 6.361596 6.448685 37 H 6.865696 4.713940 5.931290 5.290078 7.530523 38 H 3.741638 5.585455 5.062516 5.684797 3.227930 39 H 4.615985 7.201062 3.373367 7.384128 4.191894 40 H 4.582503 8.533365 2.162898 10.016776 5.865546 41 H 5.571605 9.382714 2.145007 9.804960 5.258831 42 H 1.081351 6.873635 4.815875 8.380461 3.149113 43 H 7.544167 1.080707 9.799891 2.937967 8.438913 44 H 3.132581 8.505530 5.764551 8.857872 1.080997 45 H 9.000127 2.702316 11.293873 2.164388 9.480791 46 H 7.873790 4.051541 8.924444 2.148288 7.697688 47 H 10.916507 5.048587 13.172823 3.409709 11.046592 48 H 10.026061 5.899615 11.224704 3.410485 9.574584 26 27 28 29 30 26 C 0.000000 27 C 2.415076 0.000000 28 C 1.383378 2.789263 0.000000 29 C 2.789238 1.384539 2.428319 0.000000 30 C 2.413467 2.413423 1.404975 1.403714 0.000000 31 C 3.714412 3.714876 2.451165 2.450517 1.423261 32 H 6.801643 6.138723 8.069365 7.516965 8.390754 33 H 5.754252 5.246356 6.903177 6.484607 7.228864 34 H 6.985765 6.639821 8.251389 7.960129 8.691895 35 H 6.243157 4.593645 7.171121 5.784573 6.982506 36 H 7.690355 6.282052 8.737299 7.521216 8.671052 37 H 6.522653 5.367790 7.584696 6.612977 7.631526 38 H 6.931357 5.501906 7.836221 6.599188 7.698094 39 H 8.740264 7.055184 9.648303 8.145085 9.390668 40 H 11.164019 10.313451 12.411884 11.649556 12.643375 41 H 11.162487 9.504571 12.110704 10.594186 11.859542 42 H 9.282915 8.875713 10.485018 10.125401 10.878259 43 H 2.893068 4.318095 4.226013 5.310323 5.280070 44 H 9.876172 8.775934 10.711304 9.701374 10.637695 45 H 1.085450 3.404590 2.130708 3.874637 3.391244 46 H 3.394503 1.084469 3.873664 2.145873 3.399552 47 H 2.145978 3.873995 1.084743 3.410775 2.159925 48 H 3.874148 2.147657 3.410809 1.084924 2.158407 31 32 33 34 35 31 C 0.000000 32 H 9.785962 0.000000 33 H 8.555544 3.311039 0.000000 34 H 10.068270 2.563526 1.776433 0.000000 35 H 8.215882 3.060529 4.288772 4.715557 0.000000 36 H 9.940574 2.495710 4.741847 4.512833 1.773235 37 H 8.921957 2.487531 4.912420 4.841920 1.770563 38 H 8.885693 4.030759 2.562119 3.494321 3.465493 39 H 10.549166 4.311612 4.501089 4.654438 3.451010 40 H 14.002319 4.537796 6.139149 4.709844 6.434623 41 H 13.009773 5.810502 6.568166 6.206972 5.479061 42 H 12.196830 4.673039 3.655278 2.544237 6.693011 43 H 6.607345 5.158085 4.583732 5.189933 5.965154 44 H 11.696043 6.869536 4.781052 5.187209 7.119327 45 H 4.579790 6.830001 5.827407 6.891650 6.743191 46 H 4.593491 5.574745 4.876567 6.228620 3.668317 47 H 2.674522 8.946527 7.728240 9.037679 8.212385 48 H 2.673194 8.048534 7.056597 8.562396 5.965949 36 37 38 39 40 36 H 0.000000 37 H 1.770945 0.000000 38 H 3.970818 4.805579 0.000000 39 H 3.118692 4.646880 2.380102 0.000000 40 H 4.941800 6.182841 5.996370 4.953142 0.000000 41 H 4.477377 6.243116 4.716688 2.499201 4.300402 42 H 6.157477 6.976980 4.551778 5.273953 4.183732 43 H 6.856398 5.696552 6.557315 8.252233 9.373249 44 H 7.141763 8.292741 3.749580 4.559952 6.650331 45 H 8.033153 6.814864 7.357947 9.203224 11.171372 46 H 5.406933 4.664878 4.721790 6.087964 9.582135 47 H 9.742778 8.540200 8.817039 10.684672 13.299716 48 H 7.737322 6.962368 6.788293 8.169354 12.015237 41 42 43 44 45 41 H 0.000000 42 H 6.041440 0.000000 43 H 10.422086 7.521582 0.000000 44 H 5.469479 4.165615 9.282387 0.000000 45 H 11.570183 9.176470 2.215008 10.161014 0.000000 46 H 8.516922 8.406416 4.799741 8.151737 4.297978 47 H 13.145879 11.239417 4.669061 11.559896 2.454276 48 H 10.571853 10.639159 6.335641 9.853121 4.959527 46 47 48 46 H 0.000000 47 H 4.958406 0.000000 48 H 2.478828 4.306122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935467 0.0605028 0.0594145 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6866578476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000061 -0.000201 0.000118 Rot= 1.000000 -0.000208 -0.000003 0.000011 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2094 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3282 2865. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002778 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024019 -0.000017921 -0.000053592 2 9 -0.000001654 -0.000000379 -0.000025112 3 9 -0.000065902 -0.000006460 -0.000020377 4 8 -0.000026323 0.000012110 -0.000032363 5 7 -0.000073479 0.000053444 0.000092006 6 7 0.000012889 0.000016714 0.000030172 7 7 -0.000021052 0.000032827 -0.000010013 8 7 0.000020094 0.000003014 -0.000002582 9 7 -0.000053903 0.000013282 0.000035799 10 6 0.000001182 -0.000089737 0.000035111 11 6 0.000001407 0.000071684 -0.000009467 12 6 0.000019917 -0.000021132 -0.000051109 13 6 0.000015567 0.000015365 -0.000077903 14 6 0.000013838 0.000016295 0.000014287 15 6 0.000023213 -0.000005154 0.000008253 16 6 0.000045157 -0.000002259 0.000065955 17 6 0.000055822 0.000012394 0.000079066 18 6 0.000009448 0.000017494 -0.000018161 19 6 -0.000068687 0.000001810 -0.000061141 20 6 -0.000053266 -0.000013419 -0.000003480 21 6 0.000083622 -0.000067235 -0.000039946 22 6 -0.000017090 -0.000012950 0.000017407 23 6 0.000109196 0.000017965 0.000038356 24 6 -0.000003010 -0.000003756 -0.000026872 25 6 0.000007397 -0.000009984 -0.000023710 26 6 -0.000013447 0.000004018 -0.000051563 27 6 -0.000019523 -0.000018106 0.000070274 28 6 -0.000046703 -0.000001867 -0.000055919 29 6 0.000032011 0.000009414 0.000042299 30 6 -0.000009783 0.000014411 0.000038975 31 6 0.000106608 -0.000016243 -0.000068124 32 1 0.000001851 -0.000021947 0.000013898 33 1 0.000004036 0.000005642 0.000008108 34 1 -0.000029816 -0.000026637 0.000010852 35 1 -0.000013691 -0.000002195 0.000006081 36 1 -0.000020632 0.000001948 -0.000018312 37 1 0.000001655 -0.000015136 -0.000007323 38 1 0.000014273 0.000007856 0.000007500 39 1 0.000000543 -0.000002830 -0.000011551 40 1 0.000011794 -0.000001898 -0.000000766 41 1 0.000004832 0.000007468 0.000009884 42 1 -0.000025734 0.000010060 0.000022993 43 1 0.000007504 -0.000001668 -0.000004129 44 1 -0.000008608 0.000015376 0.000002780 45 1 -0.000009460 -0.000009496 0.000026143 46 1 -0.000016501 0.000000717 -0.000001353 47 1 0.000010982 0.000001380 -0.000005520 48 1 0.000007446 0.000005717 0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109196 RMS 0.000033440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070945 RMS 0.000018197 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.33D-07 DEPred=-5.94D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00335 0.00472 0.00519 0.00708 Eigenvalues --- 0.00982 0.01055 0.01287 0.01523 0.01586 Eigenvalues --- 0.01711 0.01781 0.01803 0.01963 0.02032 Eigenvalues --- 0.02039 0.02102 0.02125 0.02139 0.02152 Eigenvalues --- 0.02171 0.02172 0.02187 0.02203 0.02208 Eigenvalues --- 0.02213 0.02231 0.02243 0.02260 0.02262 Eigenvalues --- 0.02271 0.02355 0.02456 0.02467 0.02522 Eigenvalues --- 0.02740 0.02812 0.03913 0.04930 0.05117 Eigenvalues --- 0.05412 0.05638 0.05677 0.05786 0.05997 Eigenvalues --- 0.06758 0.07497 0.08331 0.09292 0.12822 Eigenvalues --- 0.14981 0.15940 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16023 0.16057 0.16136 0.16280 0.17052 Eigenvalues --- 0.17570 0.18950 0.19790 0.21973 0.22218 Eigenvalues --- 0.22465 0.22808 0.23245 0.23391 0.23895 Eigenvalues --- 0.24243 0.24486 0.24660 0.24897 0.25002 Eigenvalues --- 0.25027 0.25257 0.25518 0.26111 0.27332 Eigenvalues --- 0.27645 0.28216 0.28995 0.29249 0.29828 Eigenvalues --- 0.31086 0.32406 0.33268 0.33395 0.34328 Eigenvalues --- 0.34361 0.34525 0.34606 0.34868 0.35281 Eigenvalues --- 0.35366 0.35392 0.35421 0.35460 0.35530 Eigenvalues --- 0.35643 0.35739 0.35856 0.35925 0.36427 Eigenvalues --- 0.36862 0.39573 0.41430 0.42090 0.42249 Eigenvalues --- 0.42928 0.43283 0.44731 0.45159 0.46145 Eigenvalues --- 0.46724 0.46825 0.47050 0.47336 0.47513 Eigenvalues --- 0.47735 0.48261 0.48552 0.51207 0.51891 Eigenvalues --- 0.52827 0.53363 0.54750 0.56767 0.60561 Eigenvalues --- 0.62834 0.67204 1.23478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.32626913D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89774 0.98605 -1.31015 0.38957 0.18770 RFO-DIIS coefs: -0.05571 -0.05820 -0.00520 -0.03180 0.00000 Iteration 1 RMS(Cart)= 0.00166025 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31799 -0.00005 0.00022 -0.00025 -0.00003 3.31796 R2 3.23208 0.00000 -0.00009 0.00004 -0.00005 3.23202 R3 2.56444 -0.00002 0.00003 -0.00006 -0.00003 2.56441 R4 2.54000 0.00007 -0.00001 0.00011 0.00010 2.54010 R5 2.66877 0.00002 -0.00008 0.00008 0.00000 2.66878 R6 1.84054 0.00000 -0.00001 0.00002 0.00001 1.84054 R7 2.57196 0.00005 0.00001 0.00002 0.00003 2.57199 R8 2.73780 0.00004 -0.00001 0.00009 0.00008 2.73788 R9 2.54305 -0.00007 0.00005 -0.00011 -0.00007 2.54298 R10 2.45933 -0.00001 -0.00000 -0.00000 -0.00000 2.45933 R11 2.60405 -0.00002 0.00009 -0.00007 0.00001 2.60406 R12 2.50946 -0.00002 -0.00003 -0.00000 -0.00004 2.50942 R13 2.50461 0.00002 0.00003 -0.00001 0.00002 2.50462 R14 2.56182 -0.00001 0.00005 -0.00004 0.00001 2.56183 R15 2.21009 -0.00006 0.00004 -0.00005 -0.00001 2.21008 R16 2.94505 -0.00005 0.00014 -0.00027 -0.00013 2.94492 R17 2.92151 -0.00001 -0.00002 -0.00002 -0.00004 2.92147 R18 2.89042 -0.00005 -0.00001 -0.00009 -0.00010 2.89032 R19 2.88155 -0.00001 -0.00000 -0.00001 -0.00002 2.88154 R20 2.83741 -0.00001 -0.00003 -0.00001 -0.00004 2.83737 R21 2.07084 0.00002 -0.00009 0.00009 -0.00000 2.07084 R22 2.06685 0.00001 -0.00000 0.00002 0.00001 2.06687 R23 2.06096 0.00003 -0.00003 0.00006 0.00003 2.06099 R24 2.63639 0.00001 -0.00005 0.00006 0.00001 2.63640 R25 2.63942 -0.00007 0.00010 -0.00015 -0.00005 2.63937 R26 2.06171 -0.00002 0.00003 -0.00004 -0.00001 2.06170 R27 2.06533 0.00002 -0.00001 0.00005 0.00004 2.06538 R28 2.06384 0.00001 -0.00000 0.00003 0.00003 2.06387 R29 2.61726 0.00004 0.00001 0.00005 0.00006 2.61732 R30 2.62880 0.00003 -0.00005 0.00007 0.00002 2.62882 R31 2.04989 0.00001 -0.00001 0.00001 0.00000 2.04989 R32 2.60155 0.00001 -0.00003 0.00004 0.00002 2.60156 R33 2.76636 -0.00002 -0.00005 0.00001 -0.00004 2.76632 R34 2.62181 -0.00004 -0.00002 -0.00005 -0.00007 2.62174 R35 2.04612 -0.00001 -0.00000 -0.00001 -0.00001 2.04611 R36 2.62038 -0.00003 0.00006 -0.00008 -0.00002 2.62036 R37 2.04788 -0.00001 0.00001 -0.00002 -0.00002 2.04786 R38 2.04346 0.00002 -0.00002 0.00004 0.00002 2.04347 R39 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R40 2.65439 -0.00003 0.00003 -0.00005 -0.00002 2.65436 R41 2.65346 -0.00007 0.00002 -0.00010 -0.00008 2.65338 R42 2.04279 0.00001 -0.00001 0.00001 0.00001 2.04279 R43 2.61421 0.00001 0.00003 -0.00001 0.00002 2.61423 R44 2.05120 0.00003 -0.00003 0.00006 0.00003 2.05123 R45 2.61640 0.00004 -0.00001 0.00006 0.00005 2.61645 R46 2.04935 0.00001 0.00000 0.00002 0.00002 2.04937 R47 2.65502 -0.00005 0.00003 -0.00009 -0.00006 2.65496 R48 2.04987 0.00001 -0.00003 0.00002 -0.00000 2.04986 R49 2.65264 -0.00003 0.00003 -0.00005 -0.00002 2.65261 R50 2.05021 -0.00000 -0.00002 0.00001 -0.00002 2.05019 R51 2.68957 0.00006 -0.00006 0.00012 0.00006 2.68963 A1 1.55798 0.00000 -0.00002 0.00001 -0.00001 1.55797 A2 1.86422 0.00001 0.00010 -0.00006 0.00003 1.86425 A3 2.09129 -0.00002 -0.00013 0.00004 -0.00009 2.09120 A4 1.91221 -0.00000 -0.00002 0.00002 0.00000 1.91221 A5 2.26735 0.00002 0.00015 -0.00012 0.00003 2.26738 A6 1.95070 0.00001 -0.00001 -0.00001 -0.00002 1.95068 A7 1.78023 0.00001 0.00005 -0.00007 -0.00003 1.78021 A8 1.78543 0.00003 0.00001 -0.00006 -0.00005 1.78538 A9 1.86452 -0.00001 -0.00005 0.00004 -0.00001 1.86451 A10 1.89842 0.00001 -0.00003 0.00012 0.00008 1.89850 A11 1.93303 -0.00000 -0.00002 -0.00002 -0.00004 1.93299 A12 1.92259 0.00001 -0.00001 0.00003 0.00001 1.92260 A13 1.91513 0.00002 0.00005 0.00006 0.00011 1.91523 A14 1.92910 -0.00003 0.00006 -0.00021 -0.00015 1.92895 A15 1.93844 -0.00002 0.00003 -0.00007 -0.00004 1.93840 A16 1.95783 -0.00000 -0.00000 0.00001 0.00000 1.95783 A17 1.84941 0.00002 0.00002 0.00008 0.00011 1.84951 A18 1.92962 0.00003 -0.00004 0.00016 0.00012 1.92973 A19 1.90644 -0.00001 -0.00000 -0.00010 -0.00010 1.90634 A20 1.87885 -0.00001 -0.00000 -0.00009 -0.00009 1.87876 A21 1.93239 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89982 -0.00001 -0.00016 0.00015 -0.00001 1.89981 A23 1.87584 0.00001 0.00017 -0.00022 -0.00005 1.87578 A24 1.89777 0.00001 -0.00014 0.00028 0.00014 1.89791 A25 1.95760 -0.00002 0.00014 -0.00028 -0.00014 1.95746 A26 1.89945 0.00001 -0.00003 0.00009 0.00006 1.89951 A27 2.14034 -0.00002 0.00008 -0.00011 -0.00003 2.14032 A28 2.11314 0.00001 -0.00002 0.00004 0.00001 2.11315 A29 2.02966 0.00002 -0.00006 0.00007 0.00001 2.02967 A30 1.92663 -0.00000 0.00008 -0.00002 0.00006 1.92669 A31 1.93256 -0.00000 0.00004 -0.00005 -0.00001 1.93254 A32 1.92693 0.00001 -0.00005 0.00009 0.00003 1.92697 A33 1.89495 -0.00000 -0.00003 -0.00004 -0.00007 1.89488 A34 1.89177 -0.00000 -0.00002 0.00003 0.00001 1.89178 A35 1.88993 -0.00000 -0.00002 -0.00000 -0.00002 1.88991 A36 1.98684 0.00001 -0.00003 0.00006 0.00003 1.98687 A37 2.11198 -0.00005 -0.00012 -0.00010 -0.00021 2.11176 A38 2.18436 0.00004 0.00015 0.00004 0.00019 2.18455 A39 2.07736 0.00000 -0.00002 0.00003 0.00001 2.07737 A40 2.04532 0.00001 -0.00006 0.00005 -0.00001 2.04531 A41 2.16044 -0.00002 0.00008 -0.00008 -0.00001 2.16043 A42 2.13354 -0.00001 -0.00000 -0.00001 -0.00001 2.13353 A43 2.05732 0.00001 0.00004 0.00003 0.00007 2.05739 A44 2.09231 -0.00001 -0.00004 -0.00002 -0.00006 2.09225 A45 2.00121 -0.00001 -0.00000 -0.00002 -0.00002 2.00119 A46 2.08218 -0.00002 0.00002 -0.00006 -0.00004 2.08214 A47 2.19979 0.00003 -0.00002 0.00008 0.00006 2.19985 A48 2.04539 -0.00000 -0.00003 0.00001 -0.00003 2.04537 A49 2.11290 -0.00001 -0.00001 -0.00004 -0.00005 2.11285 A50 2.12489 0.00001 0.00004 0.00004 0.00007 2.12497 A51 2.06624 0.00000 0.00002 -0.00002 0.00000 2.06624 A52 2.12209 -0.00000 -0.00000 -0.00001 -0.00001 2.12208 A53 2.09485 0.00000 -0.00002 0.00003 0.00001 2.09486 A54 1.93119 -0.00001 -0.00001 0.00004 0.00003 1.93122 A55 2.13610 0.00003 -0.00005 0.00013 0.00008 2.13619 A56 2.21585 -0.00003 0.00006 -0.00018 -0.00012 2.21573 A57 1.92801 -0.00001 0.00007 -0.00004 0.00002 1.92804 A58 2.10393 0.00001 -0.00006 0.00006 0.00000 2.10393 A59 2.25117 -0.00000 -0.00001 -0.00002 -0.00003 2.25115 A60 2.06811 -0.00000 0.00005 -0.00004 0.00001 2.06812 A61 2.08398 -0.00001 -0.00003 -0.00001 -0.00004 2.08394 A62 2.13109 0.00001 -0.00001 0.00004 0.00003 2.13112 A63 2.12112 0.00003 -0.00000 0.00006 0.00006 2.12117 A64 2.09220 -0.00001 -0.00003 0.00002 -0.00001 2.09220 A65 2.06986 -0.00002 0.00003 -0.00008 -0.00005 2.06982 A66 2.01547 -0.00003 -0.00003 0.00007 0.00004 2.01551 A67 2.11536 0.00003 0.00001 0.00001 0.00002 2.11538 A68 2.15232 0.00001 0.00002 -0.00008 -0.00006 2.15226 A69 2.11159 0.00001 -0.00003 0.00004 0.00002 2.11161 A70 2.09769 -0.00001 0.00001 -0.00003 -0.00002 2.09767 A71 2.07390 0.00000 0.00002 -0.00001 0.00001 2.07391 A72 2.11130 0.00000 0.00003 -0.00000 0.00003 2.11133 A73 2.07354 -0.00001 -0.00000 -0.00002 -0.00002 2.07353 A74 2.09835 0.00001 -0.00003 0.00002 -0.00001 2.09833 A75 2.09247 0.00003 -0.00005 0.00010 0.00005 2.09252 A76 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A77 2.09084 -0.00003 0.00005 -0.00010 -0.00005 2.09080 A78 2.09254 0.00002 -0.00009 0.00011 0.00003 2.09257 A79 2.10067 -0.00000 0.00003 -0.00003 0.00000 2.10067 A80 2.08997 -0.00002 0.00006 -0.00008 -0.00003 2.08995 A81 2.08860 -0.00004 0.00010 -0.00017 -0.00007 2.08853 A82 2.09698 0.00003 -0.00004 0.00009 0.00005 2.09702 A83 2.09760 0.00002 -0.00005 0.00008 0.00002 2.09763 A84 3.14239 -0.00002 -0.00034 0.00010 -0.00024 3.14215 A85 3.14276 -0.00004 -0.00034 -0.00046 -0.00081 3.14196 D1 0.00808 0.00000 0.00001 0.00009 0.00010 0.00818 D2 -3.12983 0.00000 0.00002 0.00015 0.00016 -3.12967 D3 -0.00654 -0.00000 -0.00001 -0.00012 -0.00013 -0.00667 D4 -3.13664 0.00000 0.00008 -0.00006 0.00002 -3.13662 D5 -2.88207 0.00001 0.00104 -0.00017 0.00087 -2.88121 D6 -0.80718 0.00003 0.00098 -0.00006 0.00092 -0.80625 D7 1.31620 -0.00001 0.00103 -0.00026 0.00077 1.31697 D8 3.00544 -0.00001 -0.00006 -0.00024 -0.00030 3.00514 D9 0.01575 -0.00000 -0.00008 0.00012 0.00004 0.01579 D10 -1.03683 -0.00000 -0.00018 -0.00006 -0.00024 -1.03707 D11 1.04833 0.00001 -0.00045 0.00037 -0.00008 1.04825 D12 3.10285 0.00001 -0.00047 0.00044 -0.00004 3.10281 D13 1.91779 -0.00001 -0.00018 -0.00049 -0.00067 1.91712 D14 -2.28024 -0.00000 -0.00045 -0.00006 -0.00051 -2.28074 D15 -0.22572 0.00001 -0.00047 0.00001 -0.00047 -0.22619 D16 -0.02242 -0.00000 0.00002 -0.00015 -0.00013 -0.02255 D17 3.12892 0.00000 0.00049 -0.00039 0.00010 3.12902 D18 -2.99202 0.00001 0.00003 0.00024 0.00027 -2.99175 D19 0.15932 0.00001 0.00051 -0.00000 0.00050 0.15983 D20 -0.00714 -0.00000 -0.00002 -0.00002 -0.00004 -0.00718 D21 3.13059 -0.00000 -0.00002 -0.00008 -0.00010 3.13049 D22 0.00195 0.00000 0.00001 -0.00008 -0.00007 0.00188 D23 3.13985 -0.00000 0.00011 -0.00025 -0.00015 3.13970 D24 -0.00461 0.00001 0.00012 -0.00006 0.00006 -0.00455 D25 3.12857 -0.00000 0.00002 -0.00006 -0.00005 3.12852 D26 0.01804 0.00001 0.00005 0.00010 0.00015 0.01819 D27 -3.13386 0.00000 -0.00045 0.00036 -0.00009 -3.13395 D28 -0.00818 -0.00001 -0.00011 -0.00002 -0.00013 -0.00831 D29 -3.14116 0.00000 -0.00001 -0.00002 -0.00003 -3.14118 D30 -0.95247 -0.00000 0.00015 0.00002 0.00017 -0.95230 D31 1.21678 0.00001 0.00011 0.00018 0.00029 1.21707 D32 -3.02083 0.00001 0.00012 0.00013 0.00025 -3.02058 D33 -3.01159 -0.00002 0.00022 -0.00016 0.00006 -3.01152 D34 -0.84235 -0.00000 0.00019 0.00000 0.00019 -0.84216 D35 1.20323 -0.00001 0.00019 -0.00005 0.00014 1.20338 D36 1.14398 -0.00000 0.00012 0.00005 0.00017 1.14415 D37 -2.96996 0.00002 0.00009 0.00020 0.00029 -2.96967 D38 -0.92438 0.00001 0.00009 0.00015 0.00025 -0.92413 D39 1.28240 -0.00001 -0.00058 0.00016 -0.00042 1.28198 D40 -0.80399 -0.00001 -0.00031 -0.00020 -0.00050 -0.80449 D41 -2.90550 -0.00002 -0.00027 -0.00032 -0.00058 -2.90609 D42 -2.96268 -0.00001 -0.00067 0.00030 -0.00038 -2.96306 D43 1.23411 -0.00000 -0.00040 -0.00006 -0.00045 1.23366 D44 -0.86741 -0.00001 -0.00035 -0.00018 -0.00054 -0.86794 D45 -0.84337 0.00000 -0.00058 0.00025 -0.00033 -0.84370 D46 -2.92976 0.00001 -0.00030 -0.00011 -0.00041 -2.93017 D47 1.25191 0.00000 -0.00026 -0.00023 -0.00049 1.25141 D48 -3.05438 0.00001 -0.00042 0.00017 -0.00025 -3.05463 D49 0.07718 -0.00000 -0.00040 -0.00022 -0.00062 0.07656 D50 1.17459 0.00000 -0.00038 0.00010 -0.00028 1.17431 D51 -1.97704 -0.00000 -0.00036 -0.00029 -0.00065 -1.97769 D52 -0.94913 -0.00000 -0.00044 0.00017 -0.00027 -0.94940 D53 2.18243 -0.00001 -0.00041 -0.00023 -0.00064 2.18178 D54 1.11581 -0.00000 0.00044 -0.00010 0.00035 1.11616 D55 -0.98315 0.00000 0.00040 0.00001 0.00041 -0.98274 D56 -3.07603 -0.00000 0.00044 -0.00001 0.00042 -3.07561 D57 -1.06935 -0.00000 0.00046 -0.00017 0.00029 -1.06906 D58 3.11488 0.00000 0.00041 -0.00007 0.00035 3.11523 D59 1.02200 -0.00000 0.00045 -0.00009 0.00036 1.02236 D60 -3.13374 0.00000 0.00049 -0.00010 0.00039 -3.13335 D61 1.05049 0.00001 0.00044 0.00001 0.00045 1.05093 D62 -1.04240 0.00001 0.00048 -0.00002 0.00047 -1.04193 D63 1.77566 0.00002 0.00130 0.00022 0.00152 1.77718 D64 -1.36181 0.00002 0.00130 0.00029 0.00159 -1.36022 D65 -2.33339 0.00001 0.00130 0.00025 0.00155 -2.33184 D66 0.81232 0.00001 0.00130 0.00032 0.00162 0.81394 D67 -0.25223 0.00000 0.00127 0.00017 0.00144 -0.25079 D68 2.89348 0.00001 0.00127 0.00024 0.00151 2.89499 D69 0.00057 -0.00001 0.00024 -0.00052 -0.00028 0.00029 D70 3.12891 -0.00001 0.00019 -0.00046 -0.00027 3.12864 D71 -3.13144 -0.00000 0.00022 -0.00014 0.00008 -3.13136 D72 -0.00310 -0.00000 0.00017 -0.00008 0.00009 -0.00301 D73 -3.13157 0.00001 -0.00014 0.00046 0.00032 -3.13125 D74 0.01594 0.00001 -0.00013 0.00045 0.00032 0.01626 D75 0.00060 0.00000 -0.00012 0.00009 -0.00003 0.00057 D76 -3.13508 0.00000 -0.00011 0.00008 -0.00003 -3.13511 D77 3.13234 -0.00000 -0.00012 0.00004 -0.00009 3.13226 D78 -0.00715 -0.00000 -0.00007 0.00003 -0.00004 -0.00719 D79 0.00378 -0.00000 -0.00008 -0.00002 -0.00009 0.00369 D80 -3.13572 -0.00000 -0.00002 -0.00003 -0.00005 -3.13577 D81 0.00102 -0.00000 -0.00002 0.00000 -0.00001 0.00100 D82 -3.14024 -0.00000 0.00008 -0.00012 -0.00004 -3.14028 D83 3.13658 -0.00000 -0.00003 0.00001 -0.00002 3.13656 D84 -0.00468 -0.00000 0.00007 -0.00011 -0.00005 -0.00472 D85 0.00416 0.00000 -0.00000 0.00014 0.00014 0.00430 D86 3.13302 -0.00000 -0.00010 0.00008 -0.00002 3.13300 D87 -3.13345 0.00001 -0.00010 0.00033 0.00023 -3.13322 D88 -0.00459 0.00000 -0.00020 0.00026 0.00006 -0.00453 D89 3.13596 -0.00000 -0.00025 0.00006 -0.00019 3.13577 D90 -0.00593 -0.00000 -0.00021 -0.00004 -0.00025 -0.00619 D91 -0.00978 -0.00000 -0.00014 -0.00014 -0.00028 -0.01006 D92 3.13151 -0.00001 -0.00011 -0.00024 -0.00035 3.13116 D93 3.14113 0.00000 -0.00003 0.00004 0.00002 3.14115 D94 -0.00197 0.00000 -0.00007 0.00012 0.00004 -0.00193 D95 -0.00257 0.00000 -0.00008 0.00005 -0.00003 -0.00260 D96 3.13751 0.00000 -0.00013 0.00013 -0.00000 3.13751 D97 3.13976 -0.00000 0.00007 -0.00004 0.00004 3.13980 D98 -0.00031 -0.00000 0.00012 -0.00011 0.00001 -0.00030 D99 -0.00216 0.00000 -0.00002 0.00008 0.00006 -0.00210 D100 3.14095 0.00000 0.00003 0.00001 0.00004 3.14099 D101 3.13982 -0.00000 -0.00000 -0.00006 -0.00007 3.13976 D102 -0.00229 0.00000 -0.00006 0.00001 -0.00005 -0.00234 D103 -0.00147 -0.00000 -0.00004 0.00003 -0.00000 -0.00147 D104 3.13960 0.00000 -0.00009 0.00011 0.00002 3.13962 D105 -3.13951 0.00000 0.00001 0.00004 0.00005 -3.13946 D106 0.00201 0.00000 -0.00000 0.00006 0.00005 0.00207 D107 0.00178 -0.00000 0.00004 -0.00005 -0.00001 0.00177 D108 -3.13988 0.00000 0.00003 -0.00004 -0.00001 -3.13989 D109 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D110 -3.14139 0.00000 -0.00002 0.00004 0.00002 -3.14138 D111 -3.14093 -0.00000 0.00006 -0.00007 -0.00002 -3.14095 D112 0.00071 -0.00000 0.00004 -0.00004 0.00000 0.00072 D113 -0.00077 0.00000 -0.00001 0.00004 0.00003 -0.00074 D114 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D115 3.14089 0.00000 0.00000 0.00003 0.00003 3.14092 D116 -0.00077 -0.00000 0.00001 -0.00002 -0.00001 -0.00078 D117 0.00090 0.00000 0.00003 -0.00001 0.00002 0.00092 D118 -3.14063 0.00000 0.00004 -0.00000 0.00004 -3.14059 D119 -3.14075 0.00000 0.00005 -0.00005 0.00000 -3.14075 D120 0.00091 0.00000 0.00006 -0.00004 0.00002 0.00093 D121 -0.00059 -0.00000 -0.00003 -0.00001 -0.00004 -0.00062 D122 3.14094 -0.00000 -0.00004 -0.00002 -0.00006 3.14088 D123 3.14108 -0.00000 -0.00004 0.00004 -0.00000 3.14108 D124 -0.00058 -0.00000 -0.00005 0.00003 -0.00002 -0.00060 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007827 0.000006 NO RMS Displacement 0.001660 0.000004 NO Predicted change in Energy=-1.973592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762547 -1.448399 2.591915 2 9 0 -3.563733 -1.046363 1.717925 3 9 0 -6.945019 -0.997454 -1.528123 4 8 0 -0.807304 0.402020 -1.191784 5 7 0 -2.260850 1.997016 0.869969 6 7 0 1.601527 -1.022773 0.196396 7 7 0 -2.035280 2.791953 -0.211521 8 7 0 -3.943396 3.409183 0.850670 9 7 0 8.796037 0.579231 -1.738964 10 6 0 -1.524245 -0.143592 -0.104232 11 6 0 -0.841725 -1.498574 0.251791 12 6 0 -1.430623 0.830693 1.092450 13 6 0 -2.985551 -0.385824 -0.485346 14 6 0 -0.758946 -2.407994 -0.969376 15 6 0 0.517867 -1.305959 0.859104 16 6 0 -3.939811 -0.824209 0.433115 17 6 0 -3.437251 -0.163158 -1.788088 18 6 0 2.691095 -0.893080 1.030022 19 6 0 -5.271574 -1.036932 0.117756 20 6 0 -4.763058 -0.363912 -2.158385 21 6 0 -3.404272 2.370670 1.473161 22 6 0 2.418931 -1.087443 2.365469 23 6 0 -5.658507 -0.798872 -1.193119 24 6 0 3.999551 -0.576876 0.454793 25 6 0 -3.073684 3.618520 -0.167957 26 6 0 5.139832 -0.427296 1.261246 27 6 0 4.132907 -0.416990 -0.933792 28 6 0 6.371370 -0.130518 0.705363 29 6 0 5.360039 -0.120249 -1.502221 30 6 0 6.492440 0.025484 -0.685635 31 6 0 7.757083 0.329641 -1.263503 32 1 0 -1.480146 -1.968026 1.008694 33 1 0 -0.391212 1.152669 1.202996 34 1 0 -1.757343 0.369203 2.025056 35 1 0 -0.119992 -1.961904 -1.732940 36 1 0 -1.751028 -2.571546 -1.397819 37 1 0 -0.340489 -3.378438 -0.693829 38 1 0 -1.069055 1.337619 -1.260808 39 1 0 -2.715286 0.172341 -2.524907 40 1 0 -5.976443 -1.372955 0.867827 41 1 0 -5.101797 -0.188942 -3.172784 42 1 0 -3.787334 1.868211 2.350735 43 1 0 3.093053 -1.049022 3.209276 44 1 0 -3.194963 4.404468 -0.900171 45 1 0 5.065932 -0.543498 2.337938 46 1 0 3.254433 -0.530137 -1.559552 47 1 0 7.244930 -0.017582 1.338452 48 1 0 5.451940 0.000412 -2.576482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431950 0.000000 3 F 8.751265 4.687464 0.000000 4 O 4.494981 4.261704 6.304221 0.000000 5 N 4.896622 3.417409 6.054679 2.984566 0.000000 6 N 2.573626 5.384749 8.718834 3.124028 4.948816 7 N 5.802385 4.559780 6.340235 2.860178 1.361039 8 N 6.983833 4.555015 5.838394 4.801013 2.196713 9 N 9.349051 12.936635 15.821227 9.620549 11.448641 10 C 3.768440 2.880062 5.669333 1.412256 2.464520 11 C 2.837672 3.124639 6.377258 2.386912 3.822984 12 C 3.500378 2.909418 6.373232 2.406244 1.448821 13 C 4.964558 2.371710 4.139911 2.421675 2.835488 14 C 3.989806 4.116121 6.369405 2.819216 5.004299 15 C 1.755788 4.179045 7.841473 2.979834 4.316367 16 C 5.211736 1.357028 3.592735 3.735844 3.311957 17 C 6.202787 3.617758 3.614978 2.755290 3.621537 18 C 2.543067 6.294409 9.970441 4.341947 5.735855 19 C 6.534630 2.340375 2.347529 4.869824 4.339945 20 C 7.367073 4.114596 2.357872 4.143544 4.583225 21 C 5.761881 3.429497 5.734881 4.209722 1.345687 22 C 1.710314 6.017746 10.141583 5.028036 5.800927 23 C 7.481865 3.594928 1.344164 4.997631 4.859773 24 C 3.975554 7.682394 11.130698 5.174486 6.781586 25 C 6.928724 5.055475 6.176124 4.065781 2.089800 26 C 4.687638 8.737496 12.415687 6.486413 7.797466 27 C 4.985353 8.164924 11.109034 5.014282 7.068317 28 C 6.062572 10.028475 13.530198 7.444200 8.892059 29 C 6.297846 9.532090 12.336313 6.197198 8.257605 30 C 6.763604 10.394833 13.502648 7.326952 9.106422 31 C 8.182249 11.787415 14.764247 8.564993 10.377418 32 H 2.793971 2.386169 6.102646 3.303322 4.043550 33 H 3.166355 3.894327 7.418519 2.543930 2.078311 34 H 3.158298 2.315426 6.434658 3.354357 2.058524 35 H 4.443752 4.960447 6.895877 2.520592 5.199178 36 H 4.847421 3.914070 5.428839 3.126525 5.125869 37 H 3.967096 4.652358 7.070004 3.841580 5.918509 38 H 5.095109 4.558469 6.328584 0.973973 2.528910 39 H 6.395622 4.495189 4.500293 2.338881 3.880867 40 H 6.956447 2.578857 2.611459 5.840594 5.016208 41 H 8.319165 5.198062 2.599244 4.766158 5.403077 42 H 5.635555 2.990851 5.764421 4.855897 2.130590 43 H 2.443747 6.821798 11.099933 6.057032 6.589005 44 H 7.881154 6.058216 6.605907 4.669641 3.130781 45 H 4.404823 8.666510 12.625983 6.917213 7.892456 46 H 4.928222 7.582594 10.210200 4.183524 6.535091 47 H 6.755716 10.864142 14.509723 8.450836 9.728203 48 H 7.127537 10.040918 12.481162 6.423147 8.680529 6 7 8 9 10 6 N 0.000000 7 N 5.286293 0.000000 8 N 7.128568 2.269390 0.000000 9 N 7.620564 11.160047 13.304434 0.000000 10 C 3.260949 2.981626 4.402992 10.473922 0.000000 11 C 2.489766 4.477482 5.836531 10.058172 1.558384 12 C 3.664994 2.431561 3.608476 10.614363 1.545977 13 C 4.681000 3.328101 4.135757 11.887333 1.529489 14 C 2.974844 5.407662 6.876978 10.040591 2.541981 15 C 1.301421 4.945470 6.491186 8.878738 2.539554 16 C 5.549945 4.137562 4.253936 12.995745 2.566503 17 C 5.483284 3.630945 4.469994 12.255892 2.548597 18 C 1.378009 6.120418 7.909368 6.863329 4.429149 19 C 6.873566 5.024180 4.697782 14.281354 3.858732 20 C 6.818141 4.603317 4.895151 13.598326 3.841613 21 C 6.180907 2.211283 1.325390 12.742626 3.513429 22 C 2.318880 6.444423 7.936842 7.764770 4.747517 23 C 7.395200 5.194740 4.982610 14.530346 4.325181 24 C 2.452775 6.943498 8.895830 5.399577 5.568892 25 C 6.597875 1.327928 1.355663 12.352959 4.069190 26 C 3.742739 8.000927 9.868747 4.835514 6.808446 27 C 2.837637 6.990388 9.113209 4.835859 5.724185 28 C 4.879197 8.947250 10.906190 3.515322 7.937024 29 C 4.222116 8.052178 10.224818 3.514455 7.024834 30 C 5.079158 8.977758 11.077740 2.592816 8.039518 31 C 6.469249 10.151848 12.282284 1.169523 9.365410 32 H 3.324160 4.945149 5.916667 10.937919 2.137547 33 H 3.117178 2.718652 4.223032 9.663824 2.161690 34 H 4.069841 3.308964 3.924218 11.206506 2.202535 35 H 2.750988 5.346232 7.081104 9.271082 2.816181 36 H 4.022418 5.500474 6.755095 11.012917 2.760391 37 H 3.180108 6.417060 7.838253 10.011571 3.494728 38 H 3.850572 2.037076 4.124506 9.905747 1.933612 39 H 5.241056 3.560411 4.835279 11.545294 2.716258 40 H 7.615713 5.834742 5.196385 15.127212 4.719989 41 H 7.548590 5.201763 5.520560 13.992702 4.713485 42 H 6.483733 3.238541 2.156187 13.293921 3.898177 43 H 3.361961 7.263246 8.657380 7.724008 5.754875 44 H 7.325553 2.102215 2.148532 12.614281 4.910160 45 H 4.100975 8.249375 9.950057 5.638735 7.039499 46 H 2.461329 6.390190 8.551968 5.654402 5.010303 47 H 5.844886 9.819277 11.711502 3.497515 8.887950 48 H 4.854013 8.333319 10.565862 3.495633 7.402697 11 12 13 14 15 11 C 0.000000 12 C 2.545386 0.000000 13 C 2.525386 2.527282 0.000000 14 C 1.524843 3.897610 3.046510 0.000000 15 C 1.501472 2.901093 3.863694 2.487583 0.000000 16 C 3.175812 3.077247 1.395122 3.820112 4.503825 17 C 3.561067 3.648533 1.396692 3.589275 4.894545 18 C 3.667845 4.468092 5.897284 4.265600 2.218694 19 C 4.455855 4.380749 2.452260 4.839988 5.842910 20 C 4.740597 4.806260 2.441121 4.650261 6.154743 21 C 4.798899 2.532145 3.407248 5.983257 5.410899 22 C 3.907497 4.485408 6.150434 4.792071 2.435350 23 C 5.077277 5.074871 2.795755 5.161883 6.528120 24 C 4.932411 5.645763 7.050674 5.293820 3.580105 25 C 5.598435 3.472787 4.017869 6.505317 6.180985 26 C 6.160004 6.691928 8.311086 6.610175 4.721899 27 C 5.227083 6.051053 7.132638 5.281628 4.131980 28 C 7.355680 7.870505 9.435832 7.670270 5.972336 29 C 6.590767 7.331419 8.411506 6.554363 5.516194 30 C 7.549271 8.159955 9.489025 7.654078 6.313041 31 C 8.920649 9.498184 10.794517 8.950078 7.719255 32 H 1.095842 2.800410 2.646084 2.150921 2.110158 33 H 2.852514 1.093739 3.456596 4.187212 2.643773 34 H 2.733388 1.090630 2.894940 4.204312 3.056499 35 H 2.162113 4.183202 3.500278 1.091004 2.748785 36 H 2.167791 4.228396 2.670962 1.092950 3.441409 37 H 2.163175 4.700635 3.999444 1.092151 2.728286 38 H 3.222363 2.434241 2.691571 3.769710 3.741771 39 H 3.743293 3.894747 2.131760 3.592363 4.908175 40 H 5.173066 5.056778 3.427965 5.627513 6.494662 41 H 5.620593 5.719213 3.426308 5.351594 7.006031 42 H 4.941398 2.865975 3.710375 6.203241 5.552934 43 H 4.942802 5.336471 7.144193 5.843444 3.495842 44 H 6.458378 4.455929 4.812778 7.235234 7.034851 45 H 6.337553 6.756098 8.533590 6.952975 4.842849 46 H 4.582285 5.552902 6.333414 4.470107 3.733710 47 H 8.292657 8.720396 10.398297 8.666151 6.866081 48 H 7.060900 7.843475 8.701338 6.852614 6.152637 16 17 18 19 20 16 C 0.000000 17 C 2.371349 0.000000 18 C 6.658075 6.784627 0.000000 19 C 1.385026 2.785761 8.016048 0.000000 20 C 2.757804 1.391110 8.124676 2.427419 0.000000 21 C 3.402316 4.130026 6.928343 4.115300 4.744720 22 C 6.651081 7.238867 1.376688 8.012405 8.518786 23 C 2.366262 2.385812 8.641012 1.387365 1.386635 24 C 7.943242 7.778669 1.463874 9.288649 9.146440 25 C 4.566104 4.130144 7.417706 5.156121 4.761885 26 C 9.125966 9.106841 2.503344 10.491740 10.476885 27 C 8.197746 7.622438 2.482347 9.483373 8.980014 28 C 10.338074 10.120642 3.772442 11.692947 11.499174 29 C 9.525140 8.802039 3.759359 10.793324 10.147267 30 C 10.526416 9.992485 4.270533 11.839180 11.358118 31 C 11.875487 11.217448 5.693815 13.172748 12.571227 32 H 2.773005 3.861320 4.307577 4.004452 4.835399 33 H 4.134407 4.467251 3.703461 5.458025 5.719435 34 H 2.953248 4.200662 4.729910 4.238494 5.203168 35 H 4.536205 3.773955 4.083938 5.551527 4.928757 36 H 3.346084 2.965804 5.333303 4.128711 3.811094 37 H 4.555129 4.596234 4.282426 5.518779 5.549001 38 H 3.972923 2.852842 4.935854 5.019970 4.164914 39 H 3.352978 1.084756 6.557561 3.870480 2.148319 40 H 2.153594 3.868461 8.682328 1.082755 3.412980 41 H 3.841391 2.165355 8.881923 3.402288 1.083681 42 H 3.309024 4.623729 7.165128 3.953355 5.125092 43 H 7.564310 8.270627 2.221494 8.917659 9.539374 44 H 5.447157 4.659432 8.150788 5.912472 5.174889 45 H 9.209264 9.459010 2.733624 10.584740 10.810098 46 H 7.470899 6.705635 2.674878 8.704194 8.041541 47 H 11.250276 11.131282 4.647476 12.617133 12.511578 48 H 9.896598 8.925584 4.628981 11.105349 10.230041 21 22 23 24 25 21 C 0.000000 22 C 6.831138 0.000000 23 C 4.715572 8.831298 0.000000 24 C 8.033784 2.531743 9.800152 0.000000 25 C 2.087986 7.663756 5.219733 8.247412 0.000000 26 C 8.993065 3.009718 11.079987 1.404629 9.266773 27 C 8.388894 3.777876 9.802290 1.404107 8.294986 28 C 10.119714 4.392429 12.197084 2.426427 10.199363 29 C 9.584922 4.954251 11.043751 2.426796 9.321284 30 C 10.397365 5.209733 12.189447 2.806762 10.231746 31 C 11.671802 6.608588 13.463155 4.230055 11.372003 32 H 4.768886 4.221264 4.865553 5.680597 5.927340 33 H 3.261142 3.777082 6.106904 4.778067 3.893018 34 H 2.650063 4.436097 5.190388 6.041739 4.135229 35 H 6.311638 4.899772 5.684998 4.865707 6.504967 36 H 5.949894 5.809772 4.295658 6.362392 6.448170 37 H 6.865482 4.714059 5.931675 5.291882 7.530226 38 H 3.740991 5.585415 5.062830 5.683251 3.227285 39 H 4.614315 7.201598 3.373346 7.384374 4.190443 40 H 4.582272 8.532687 2.162904 10.016227 5.866317 41 H 5.569382 9.383011 2.144998 9.805322 5.257280 42 H 1.081359 6.874142 4.813888 8.379059 3.149077 43 H 7.544774 1.080707 9.799667 2.937999 8.439212 44 H 3.132547 8.505369 5.764514 8.854984 1.081000 45 H 8.999142 2.702452 11.293678 2.164375 9.479200 46 H 7.870856 4.051474 8.924516 2.148249 7.693696 47 H 10.914549 5.048726 13.172622 3.409714 11.043745 48 H 10.022486 5.899615 11.224731 3.410473 9.569638 26 27 28 29 30 26 C 0.000000 27 C 2.414994 0.000000 28 C 1.383390 2.789195 0.000000 29 C 2.789179 1.384565 2.428234 0.000000 30 C 2.413484 2.413454 1.404944 1.403703 0.000000 31 C 3.714474 3.714944 2.451200 2.450552 1.423293 32 H 6.801598 6.138838 8.069371 7.517121 8.390886 33 H 5.752575 5.243791 6.901211 6.481929 7.226488 34 H 6.984901 6.638368 8.250290 7.958541 8.690506 35 H 6.243870 4.594839 7.171964 5.785816 6.983610 36 H 7.691058 6.283162 8.738154 7.522435 8.672170 37 H 6.524221 5.370198 7.586551 6.615535 7.633850 38 H 6.930077 5.499637 7.834614 6.596735 7.696020 39 H 8.740561 7.055262 9.648507 8.145083 9.390778 40 H 11.163361 10.313034 12.411226 11.649130 12.642861 41 H 11.162813 9.504991 12.111027 10.594599 11.859942 42 H 9.281737 8.873584 10.483388 10.122929 10.876072 43 H 2.893210 4.318075 4.226179 5.310372 5.280220 44 H 9.873524 8.771845 10.707874 9.696577 10.633311 45 H 1.085463 3.404520 2.130733 3.874591 3.391262 46 H 3.394438 1.084480 3.873607 2.145897 3.399579 47 H 2.145988 3.873926 1.084742 3.410686 2.159867 48 H 3.874081 2.147674 3.410718 1.084916 2.158372 31 32 33 34 35 31 C 0.000000 32 H 9.786141 0.000000 33 H 8.553110 3.310932 0.000000 34 H 10.066801 2.563683 1.776490 0.000000 35 H 8.217046 3.060492 4.288804 4.715666 0.000000 36 H 9.941785 2.495780 4.741636 4.512662 1.773203 37 H 8.924406 2.487300 4.912376 4.841964 1.770576 38 H 8.883509 4.030747 2.562032 3.494062 3.465614 39 H 10.549237 4.311969 4.501069 4.653877 3.452212 40 H 14.001826 4.537691 6.138886 4.709045 6.434973 41 H 13.010191 5.810873 6.567875 6.206000 5.480413 42 H 12.194403 4.673425 3.655538 2.544397 6.692950 43 H 6.607544 5.157643 4.583962 5.190384 5.965108 44 H 11.691173 6.869719 4.781060 5.187203 7.118964 45 H 4.579852 6.829883 5.826276 6.891153 6.743717 46 H 4.593552 5.574912 4.873831 6.227048 3.669708 47 H 2.674516 8.946504 7.726480 9.036700 8.213155 48 H 2.673197 8.048730 7.053692 8.560603 5.967300 36 37 38 39 40 36 H 0.000000 37 H 1.770959 0.000000 38 H 3.970571 4.805566 0.000000 39 H 3.119141 4.647638 2.380315 0.000000 40 H 4.942056 6.182614 5.996729 4.953153 0.000000 41 H 4.478276 6.244050 4.716890 2.499140 4.300399 42 H 6.157081 6.976922 4.551243 5.272300 4.182866 43 H 6.856276 5.696457 6.557504 8.252841 9.372464 44 H 7.141245 8.292420 3.749014 4.558592 6.651396 45 H 8.033666 6.816001 7.357149 9.203643 11.170643 46 H 5.408155 4.667521 4.719143 6.087933 9.581836 47 H 9.743571 8.541902 8.815615 10.684920 13.298994 48 H 7.738667 6.965145 6.785463 8.169199 12.014881 41 42 43 44 45 41 H 0.000000 42 H 6.038953 0.000000 43 H 10.422380 7.522438 0.000000 44 H 5.468108 4.165561 9.282632 0.000000 45 H 11.570500 9.175882 2.215182 10.159237 0.000000 46 H 8.517365 8.404100 4.799688 8.147381 4.297923 47 H 13.146189 11.237962 4.669254 11.556700 2.454301 48 H 10.572266 10.636274 6.335665 9.847571 4.959472 46 47 48 46 H 0.000000 47 H 4.958348 0.000000 48 H 2.478844 4.306024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935400 0.0605208 0.0594158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7557685686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000084 -0.000029 0.000028 Rot= 1.000000 -0.000055 -0.000001 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1196 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1624 1462. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002806 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028564 -0.000001581 -0.000046940 2 9 -0.000003519 -0.000003860 -0.000015945 3 9 -0.000033110 -0.000000887 -0.000008569 4 8 -0.000013527 0.000015402 -0.000022972 5 7 -0.000034367 0.000018768 0.000070356 6 7 0.000005469 0.000011567 0.000027702 7 7 -0.000027233 0.000029787 -0.000003932 8 7 0.000029275 -0.000018566 -0.000017978 9 7 -0.000041284 -0.000014137 0.000019045 10 6 0.000016164 -0.000064468 0.000023794 11 6 -0.000000503 0.000047456 -0.000012672 12 6 0.000005103 -0.000007679 -0.000022147 13 6 -0.000004658 0.000011205 -0.000059839 14 6 0.000009568 -0.000002940 0.000001164 15 6 0.000022735 -0.000010804 0.000015733 16 6 0.000017879 -0.000009850 0.000046367 17 6 0.000032105 0.000010616 0.000049987 18 6 -0.000010518 0.000013214 -0.000011456 19 6 -0.000028608 0.000004932 -0.000029975 20 6 -0.000038675 -0.000011239 0.000000476 21 6 0.000058560 -0.000046346 -0.000003852 22 6 0.000008246 -0.000019234 0.000015525 23 6 0.000059560 0.000012356 0.000004570 24 6 0.000007502 -0.000002478 -0.000011338 25 6 -0.000005043 0.000027081 -0.000027455 26 6 -0.000001051 0.000006589 -0.000033321 27 6 -0.000010267 -0.000005479 0.000020506 28 6 -0.000038921 -0.000007509 -0.000024762 29 6 0.000013855 0.000000459 0.000040689 30 6 -0.000005532 -0.000006577 0.000005439 31 6 0.000071599 0.000034471 -0.000027226 32 1 -0.000001347 -0.000015195 0.000010971 33 1 -0.000001286 0.000003341 0.000005300 34 1 -0.000016404 -0.000019680 0.000005834 35 1 -0.000008038 0.000002761 0.000004449 36 1 -0.000010296 0.000002226 -0.000011114 37 1 0.000000027 -0.000007126 -0.000007886 38 1 0.000009049 0.000006055 0.000000730 39 1 0.000003414 -0.000000972 -0.000003529 40 1 0.000005700 -0.000002726 -0.000001137 41 1 0.000002124 0.000006387 0.000004417 42 1 -0.000017369 0.000003498 0.000017164 43 1 0.000008635 -0.000003148 -0.000004564 44 1 -0.000005111 0.000013244 0.000001733 45 1 -0.000006341 -0.000006421 0.000018629 46 1 -0.000008630 0.000002920 0.000000765 47 1 0.000009667 -0.000000080 -0.000000067 48 1 0.000003964 0.000004649 -0.000002669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071599 RMS 0.000021871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055277 RMS 0.000012178 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= -2.73D-07 DEPred=-1.97D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00245 0.00461 0.00490 0.00710 Eigenvalues --- 0.00982 0.01037 0.01277 0.01462 0.01559 Eigenvalues --- 0.01713 0.01771 0.01803 0.01964 0.02031 Eigenvalues --- 0.02041 0.02105 0.02120 0.02128 0.02153 Eigenvalues --- 0.02171 0.02172 0.02191 0.02208 0.02213 Eigenvalues --- 0.02232 0.02239 0.02258 0.02262 0.02271 Eigenvalues --- 0.02326 0.02394 0.02459 0.02482 0.02708 Eigenvalues --- 0.02811 0.03385 0.03910 0.04943 0.05059 Eigenvalues --- 0.05411 0.05638 0.05665 0.05794 0.05937 Eigenvalues --- 0.06679 0.07523 0.08451 0.09296 0.12620 Eigenvalues --- 0.14878 0.15924 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16017 0.16049 0.16104 0.16140 0.16936 Eigenvalues --- 0.17307 0.18946 0.19240 0.22006 0.22229 Eigenvalues --- 0.22467 0.22882 0.23164 0.23510 0.23849 Eigenvalues --- 0.23910 0.24275 0.24498 0.24910 0.24996 Eigenvalues --- 0.25006 0.25079 0.25518 0.26051 0.26853 Eigenvalues --- 0.27616 0.28153 0.28929 0.29354 0.30049 Eigenvalues --- 0.32060 0.32514 0.33380 0.33839 0.34363 Eigenvalues --- 0.34413 0.34529 0.34594 0.34895 0.35246 Eigenvalues --- 0.35339 0.35376 0.35409 0.35468 0.35543 Eigenvalues --- 0.35608 0.35694 0.35815 0.35919 0.36569 Eigenvalues --- 0.36740 0.39163 0.41435 0.41858 0.42252 Eigenvalues --- 0.42928 0.43073 0.44820 0.45320 0.45756 Eigenvalues --- 0.46370 0.46748 0.47045 0.47231 0.47564 Eigenvalues --- 0.47741 0.48085 0.48698 0.49825 0.51965 Eigenvalues --- 0.52498 0.53126 0.54323 0.55586 0.59826 Eigenvalues --- 0.62626 0.65326 1.22606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.17472482D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74170 -0.01645 -1.18917 -0.31756 1.14982 RFO-DIIS coefs: -0.56820 0.19986 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00295499 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31796 -0.00004 0.00003 -0.00010 -0.00007 3.31788 R2 3.23202 0.00001 -0.00011 0.00009 -0.00003 3.23200 R3 2.56441 -0.00001 -0.00003 -0.00001 -0.00004 2.56438 R4 2.54010 0.00003 0.00014 -0.00002 0.00012 2.54022 R5 2.66878 0.00002 -0.00001 0.00004 0.00002 2.66880 R6 1.84054 0.00000 0.00001 -0.00001 0.00000 1.84054 R7 2.57199 0.00006 0.00002 0.00009 0.00011 2.57210 R8 2.73788 0.00003 0.00011 -0.00001 0.00010 2.73798 R9 2.54298 -0.00005 -0.00007 -0.00004 -0.00010 2.54287 R10 2.45933 -0.00002 -0.00000 -0.00002 -0.00002 2.45930 R11 2.60406 -0.00002 0.00004 -0.00004 0.00000 2.60406 R12 2.50942 -0.00001 -0.00006 0.00003 -0.00003 2.50939 R13 2.50462 0.00002 0.00002 0.00003 0.00005 2.50467 R14 2.56183 -0.00001 0.00003 -0.00003 0.00001 2.56184 R15 2.21008 -0.00005 -0.00000 -0.00002 -0.00003 2.21005 R16 2.94492 -0.00002 -0.00019 0.00007 -0.00012 2.94480 R17 2.92147 0.00000 -0.00005 0.00004 -0.00001 2.92146 R18 2.89032 -0.00001 -0.00019 0.00015 -0.00004 2.89028 R19 2.88154 0.00000 -0.00003 0.00003 -0.00000 2.88153 R20 2.83737 0.00000 -0.00008 0.00005 -0.00003 2.83735 R21 2.07084 0.00002 -0.00002 0.00002 0.00000 2.07084 R22 2.06687 0.00000 0.00003 -0.00003 -0.00001 2.06686 R23 2.06099 0.00002 0.00004 0.00001 0.00004 2.06104 R24 2.63640 0.00002 -0.00003 0.00008 0.00005 2.63645 R25 2.63937 -0.00004 -0.00004 -0.00003 -0.00008 2.63929 R26 2.06170 -0.00001 -0.00001 -0.00000 -0.00002 2.06168 R27 2.06538 0.00001 0.00006 -0.00001 0.00005 2.06543 R28 2.06387 0.00001 0.00004 -0.00001 0.00003 2.06389 R29 2.61732 0.00002 0.00010 -0.00003 0.00006 2.61738 R30 2.62882 0.00002 0.00001 0.00003 0.00004 2.62886 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60156 0.00001 0.00002 0.00000 0.00002 2.60158 R33 2.76632 -0.00000 -0.00007 0.00002 -0.00005 2.76627 R34 2.62174 -0.00002 -0.00010 0.00003 -0.00007 2.62167 R35 2.04611 -0.00000 -0.00002 0.00001 -0.00001 2.04610 R36 2.62036 -0.00002 0.00000 -0.00005 -0.00004 2.62032 R37 2.04786 -0.00001 -0.00002 0.00000 -0.00002 2.04784 R38 2.04347 0.00001 0.00001 0.00002 0.00003 2.04350 R39 2.04224 0.00000 -0.00000 0.00001 0.00000 2.04224 R40 2.65436 -0.00002 -0.00002 -0.00001 -0.00003 2.65433 R41 2.65338 -0.00003 -0.00012 0.00003 -0.00008 2.65329 R42 2.04279 0.00001 0.00000 0.00002 0.00003 2.04282 R43 2.61423 -0.00000 0.00005 -0.00005 0.00001 2.61423 R44 2.05123 0.00002 0.00002 0.00002 0.00004 2.05127 R45 2.61645 0.00001 0.00007 -0.00003 0.00004 2.61649 R46 2.04937 0.00001 0.00003 -0.00001 0.00003 2.04940 R47 2.65496 -0.00002 -0.00008 0.00002 -0.00006 2.65490 R48 2.04986 0.00001 -0.00001 0.00003 0.00001 2.04988 R49 2.65261 -0.00002 -0.00002 -0.00001 -0.00003 2.65259 R50 2.05019 0.00000 -0.00004 0.00003 -0.00000 2.05019 R51 2.68963 0.00003 0.00007 0.00001 0.00008 2.68971 A1 1.55797 0.00001 -0.00003 0.00004 0.00001 1.55798 A2 1.86425 0.00001 0.00006 0.00006 0.00012 1.86437 A3 2.09120 0.00001 -0.00016 0.00011 -0.00005 2.09115 A4 1.91221 -0.00001 0.00000 -0.00006 -0.00006 1.91216 A5 2.26738 0.00000 0.00008 -0.00008 0.00001 2.26739 A6 1.95068 0.00001 -0.00003 0.00002 -0.00002 1.95066 A7 1.78021 0.00003 -0.00006 0.00014 0.00008 1.78029 A8 1.78538 0.00004 -0.00011 0.00017 0.00006 1.78543 A9 1.86451 0.00000 -0.00002 0.00002 -0.00000 1.86451 A10 1.89850 0.00000 0.00020 -0.00018 0.00003 1.89853 A11 1.93299 -0.00000 -0.00002 -0.00007 -0.00009 1.93290 A12 1.92260 0.00001 -0.00008 0.00017 0.00009 1.92269 A13 1.91523 0.00001 0.00009 0.00009 0.00018 1.91542 A14 1.92895 -0.00001 -0.00018 -0.00003 -0.00020 1.92875 A15 1.93840 -0.00001 -0.00004 -0.00002 -0.00005 1.93834 A16 1.95783 -0.00000 -0.00005 0.00012 0.00007 1.95791 A17 1.84951 0.00001 0.00013 0.00003 0.00015 1.84967 A18 1.92973 0.00002 0.00018 -0.00005 0.00013 1.92986 A19 1.90634 -0.00001 -0.00012 -0.00003 -0.00015 1.90619 A20 1.87876 -0.00001 -0.00011 -0.00006 -0.00017 1.87859 A21 1.93238 0.00001 0.00005 -0.00002 0.00003 1.93241 A22 1.89981 -0.00001 -0.00002 -0.00009 -0.00010 1.89971 A23 1.87578 0.00000 -0.00008 0.00011 0.00004 1.87582 A24 1.89791 0.00000 0.00014 0.00001 0.00015 1.89806 A25 1.95746 -0.00002 -0.00016 -0.00003 -0.00019 1.95727 A26 1.89951 0.00001 0.00006 0.00002 0.00008 1.89959 A27 2.14032 -0.00001 -0.00007 0.00007 0.00001 2.14032 A28 2.11315 0.00000 0.00005 -0.00006 -0.00001 2.11314 A29 2.02967 0.00001 0.00001 -0.00001 0.00000 2.02967 A30 1.92669 -0.00001 0.00011 -0.00007 0.00004 1.92673 A31 1.93254 -0.00000 0.00000 -0.00004 -0.00003 1.93251 A32 1.92697 0.00001 0.00002 0.00005 0.00007 1.92704 A33 1.89488 -0.00000 -0.00011 0.00002 -0.00009 1.89479 A34 1.89178 0.00000 0.00000 0.00003 0.00003 1.89181 A35 1.88991 -0.00000 -0.00004 0.00001 -0.00003 1.88988 A36 1.98687 0.00000 0.00003 -0.00001 0.00003 1.98689 A37 2.11176 -0.00002 -0.00034 0.00005 -0.00028 2.11148 A38 2.18455 0.00002 0.00030 -0.00004 0.00026 2.18481 A39 2.07737 0.00001 -0.00003 0.00009 0.00006 2.07743 A40 2.04531 0.00001 0.00001 -0.00004 -0.00004 2.04527 A41 2.16043 -0.00001 0.00002 -0.00005 -0.00003 2.16040 A42 2.13353 -0.00000 -0.00003 0.00004 0.00001 2.13354 A43 2.05739 0.00000 0.00012 -0.00007 0.00006 2.05745 A44 2.09225 -0.00000 -0.00009 0.00002 -0.00007 2.09218 A45 2.00119 -0.00000 -0.00004 0.00004 -0.00000 2.00118 A46 2.08214 -0.00001 -0.00005 -0.00001 -0.00006 2.08208 A47 2.19985 0.00001 0.00009 -0.00003 0.00006 2.19991 A48 2.04537 0.00000 -0.00005 0.00004 -0.00001 2.04535 A49 2.11285 -0.00001 -0.00006 -0.00001 -0.00008 2.11277 A50 2.12497 0.00000 0.00012 -0.00003 0.00009 2.12506 A51 2.06624 -0.00000 0.00002 -0.00003 -0.00001 2.06623 A52 2.12208 -0.00000 -0.00002 0.00002 -0.00000 2.12207 A53 2.09486 0.00000 0.00001 0.00001 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0.00000 0.00063 -0.00004 0.00059 -3.13276 D61 1.05093 0.00001 0.00069 0.00001 0.00070 1.05163 D62 -1.04193 0.00000 0.00072 -0.00001 0.00071 -1.04122 D63 1.77718 0.00001 0.00223 0.00016 0.00239 1.77957 D64 -1.36022 0.00001 0.00250 0.00005 0.00255 -1.35767 D65 -2.33184 0.00001 0.00228 0.00019 0.00247 -2.32937 D66 0.81394 0.00001 0.00255 0.00008 0.00263 0.81657 D67 -0.25079 0.00000 0.00217 0.00010 0.00226 -0.24853 D68 2.89499 0.00000 0.00244 -0.00002 0.00242 2.89742 D69 0.00029 -0.00001 -0.00031 -0.00006 -0.00037 -0.00008 D70 3.12864 -0.00001 -0.00025 -0.00022 -0.00047 3.12817 D71 -3.13136 -0.00000 0.00010 0.00006 0.00016 -3.13120 D72 -0.00301 -0.00000 0.00016 -0.00010 0.00006 -0.00295 D73 -3.13125 0.00001 0.00037 0.00011 0.00047 -3.13077 D74 0.01626 0.00001 0.00034 0.00019 0.00053 0.01679 D75 0.00057 0.00000 -0.00004 -0.00001 -0.00005 0.00052 D76 -3.13511 0.00000 -0.00006 0.00007 0.00001 -3.13510 D77 3.13226 0.00000 -0.00011 -0.00005 -0.00015 3.13210 D78 -0.00719 0.00000 -0.00003 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0.00002 -0.00000 3.13751 D97 3.13980 -0.00000 0.00011 -0.00016 -0.00005 3.13975 D98 -0.00030 -0.00000 0.00006 -0.00009 -0.00004 -0.00034 D99 -0.00210 -0.00000 0.00010 -0.00006 0.00004 -0.00206 D100 3.14099 0.00000 0.00004 0.00000 0.00005 3.14103 D101 3.13976 -0.00000 -0.00013 0.00003 -0.00010 3.13965 D102 -0.00234 -0.00000 -0.00016 0.00003 -0.00012 -0.00247 D103 -0.00147 -0.00000 -0.00004 -0.00003 -0.00007 -0.00154 D104 3.13962 -0.00000 -0.00006 -0.00002 -0.00009 3.13953 D105 -3.13946 0.00000 0.00011 -0.00002 0.00009 -3.13937 D106 0.00207 0.00000 0.00009 0.00000 0.00010 0.00216 D107 0.00177 0.00000 0.00001 0.00004 0.00005 0.00182 D108 -3.13989 0.00000 0.00000 0.00006 0.00006 -3.13983 D109 0.00014 0.00000 0.00003 0.00001 0.00003 0.00018 D110 -3.14138 0.00000 0.00001 -0.00001 0.00001 -3.14137 D111 -3.14095 0.00000 0.00005 0.00000 0.00006 -3.14090 D112 0.00072 -0.00000 0.00004 -0.00001 0.00003 0.00074 D113 -0.00074 -0.00000 0.00002 -0.00003 -0.00001 -0.00075 D114 3.14075 -0.00000 -0.00001 -0.00001 -0.00002 3.14073 D115 3.14092 -0.00000 0.00003 -0.00005 -0.00002 3.14090 D116 -0.00078 -0.00000 0.00000 -0.00003 -0.00002 -0.00080 D117 0.00092 -0.00000 0.00001 0.00000 0.00001 0.00093 D118 -3.14059 -0.00000 0.00002 -0.00003 -0.00001 -3.14060 D119 -3.14075 -0.00000 0.00002 0.00002 0.00004 -3.14071 D120 0.00093 -0.00000 0.00004 -0.00002 0.00001 0.00095 D121 -0.00062 0.00000 -0.00003 0.00001 -0.00002 -0.00065 D122 3.14088 0.00000 -0.00005 0.00005 0.00000 3.14088 D123 3.14108 0.00000 -0.00000 -0.00001 -0.00002 3.14106 D124 -0.00060 0.00000 -0.00002 0.00002 0.00001 -0.00060 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.012091 0.000006 NO RMS Displacement 0.002955 0.000004 NO Predicted change in Energy=-2.004319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762424 -1.454165 2.590961 2 9 0 -3.562595 -1.047014 1.718821 3 9 0 -6.946960 -0.993939 -1.523961 4 8 0 -0.807606 0.399176 -1.193511 5 7 0 -2.257997 1.996883 0.867808 6 7 0 1.601015 -1.023212 0.196285 7 7 0 -2.031510 2.790969 -0.214191 8 7 0 -3.939556 3.410180 0.846802 9 7 0 8.794551 0.585630 -1.736918 10 6 0 -1.524039 -0.145316 -0.105047 11 6 0 -0.842112 -1.500444 0.251270 12 6 0 -1.429039 0.829710 1.090914 13 6 0 -2.985807 -0.386595 -0.484904 14 6 0 -0.760029 -2.410240 -0.969663 15 6 0 0.517581 -1.308368 0.858493 16 6 0 -3.939610 -0.824272 0.434407 17 6 0 -3.438569 -0.163105 -1.787094 18 6 0 2.690559 -0.894582 1.030108 19 6 0 -5.271918 -1.035605 0.120266 20 6 0 -4.764955 -0.362451 -2.156153 21 6 0 -3.401333 2.371758 1.470280 22 6 0 2.418607 -1.091946 2.365171 23 6 0 -5.659861 -0.796772 -1.190129 24 6 0 3.998766 -0.576608 0.455356 25 6 0 -3.069440 3.618163 -0.171761 26 6 0 5.138911 -0.427113 1.261990 27 6 0 4.132052 -0.414921 -0.932982 28 6 0 6.370242 -0.128763 0.706481 29 6 0 5.359002 -0.116578 -1.501020 30 6 0 6.491298 0.029005 -0.684288 31 6 0 7.755761 0.334809 -1.261783 32 1 0 -1.480565 -1.969540 1.008371 33 1 0 -0.389284 1.150678 1.201122 34 1 0 -1.756190 0.369092 2.023828 35 1 0 -0.120611 -1.964952 -1.733295 36 1 0 -1.752242 -2.572901 -1.398213 37 1 0 -0.342583 -3.381069 -0.693885 38 1 0 -1.067858 1.335215 -1.262260 39 1 0 -2.717039 0.171857 -2.524585 40 1 0 -5.976332 -1.371124 0.870981 41 1 0 -5.104522 -0.186804 -3.170147 42 1 0 -3.785118 1.870376 2.348175 43 1 0 3.092825 -1.054982 3.208969 44 1 0 -3.189965 4.403715 -0.904544 45 1 0 5.065049 -0.544612 2.338566 46 1 0 3.253663 -0.527939 -1.558910 47 1 0 7.243709 -0.015915 1.339725 48 1 0 5.450829 0.005452 -2.575131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430823 0.000000 3 F 8.750943 4.687470 0.000000 4 O 4.496899 4.261820 6.304097 0.000000 5 N 4.899177 3.419285 6.054086 2.984181 0.000000 6 N 2.573602 5.383452 8.719403 3.123489 4.946099 7 N 5.804834 4.561893 6.340558 2.859664 1.361098 8 N 6.986599 4.557313 5.836203 4.799806 2.196700 9 N 9.349137 12.934710 15.821996 9.619328 11.442685 10 C 3.769544 2.880150 5.669352 1.412269 2.464580 11 C 2.837399 3.124154 6.377865 2.386869 3.823107 12 C 3.502675 2.910056 6.372654 2.406270 1.448876 13 C 4.964865 2.371760 4.139957 2.421594 2.835579 14 C 3.988733 4.115909 6.371128 2.818722 5.004292 15 C 1.755748 4.178075 7.841832 2.980361 4.316087 16 C 5.211201 1.357009 3.592791 3.735826 3.312790 17 C 6.203430 3.617750 3.615015 2.755080 3.620470 18 C 2.543049 6.292813 9.970703 4.342287 5.733683 19 C 6.533973 2.340361 2.347549 4.869773 4.340337 20 C 7.367418 4.114574 2.357878 4.143352 4.582099 21 C 5.764589 3.431586 5.732789 4.208834 1.345631 22 C 1.710300 6.016193 10.141440 5.029524 5.801172 23 C 7.481614 3.594877 1.344226 4.997468 4.859249 24 C 3.975528 7.680613 11.131073 5.174180 6.777910 25 C 6.931401 5.057804 6.175361 4.064694 2.089902 26 C 4.687712 8.735513 12.415760 6.486394 7.793933 27 C 4.985238 8.163284 11.109862 5.013069 7.063453 28 C 6.062638 10.026429 13.530383 7.443802 8.887683 29 C 6.297776 9.530372 12.337220 6.195774 8.252074 30 C 6.763656 10.392956 13.503268 7.326004 9.101193 31 C 8.182349 11.785527 14.764970 8.563882 10.371741 32 H 2.793064 2.385507 6.102948 3.303328 4.044338 33 H 3.169115 3.894582 7.418125 2.544409 2.078280 34 H 3.160589 2.315488 6.433409 3.354398 2.058615 35 H 4.442955 4.960542 6.898241 2.520403 5.199066 36 H 4.846507 3.914283 5.430841 3.125297 5.125775 37 H 3.965377 4.651607 7.071436 3.841370 5.918620 38 H 5.096850 4.559120 6.329083 0.973974 2.528127 39 H 6.396829 4.495232 4.500285 2.338667 3.879403 40 H 6.955290 2.578760 2.611539 5.840533 5.016922 41 H 8.319713 5.198030 2.599225 4.765916 5.401507 42 H 5.638409 2.992786 5.761509 4.855259 2.130631 43 H 2.443778 6.820207 11.099624 6.058859 6.589857 44 H 7.883825 6.060640 6.605556 4.668561 3.130916 45 H 4.404948 8.664453 12.625742 6.917686 7.889824 46 H 4.928042 7.581183 10.211322 4.181742 6.530090 47 H 6.755828 10.862002 14.509732 8.450637 9.724015 48 H 7.127421 10.039299 12.482344 6.421207 8.674423 6 7 8 9 10 6 N 0.000000 7 N 5.283153 0.000000 8 N 7.125733 2.269311 0.000000 9 N 7.620538 11.152839 13.297037 0.000000 10 C 3.259980 2.981812 4.402532 10.472373 0.000000 11 C 2.489909 4.477449 5.836356 10.058323 1.558320 12 C 3.662637 2.431626 3.608478 10.610278 1.545969 13 C 4.680624 3.328795 4.135043 11.886530 1.529468 14 C 2.976208 5.407399 6.876498 10.042605 2.541880 15 C 1.301408 4.945005 6.490833 8.878717 2.539550 16 C 5.549307 4.139020 4.254487 12.994666 2.566510 17 C 5.483702 3.630481 4.467300 12.256114 2.548533 18 C 1.378010 6.117965 7.907149 6.863395 4.428636 19 C 6.873365 5.025413 4.697664 14.280864 3.858753 20 C 6.818808 4.602933 4.892011 13.599074 3.841577 21 C 6.178380 2.211243 1.325416 12.736404 3.513054 22 C 2.318888 6.444663 7.937306 7.764924 4.747899 23 C 7.395522 5.195120 4.980661 14.530659 4.325138 24 C 2.452709 6.939243 8.891832 5.399668 5.567894 25 C 6.594769 1.327912 1.355666 12.345050 4.068966 26 C 3.742695 7.996881 9.864876 4.835576 6.807577 27 C 2.837501 6.984546 9.107683 4.835939 5.722721 28 C 4.879125 8.942142 10.901181 3.515371 7.935901 29 C 4.222001 8.045460 10.218291 3.514505 7.023234 30 C 5.079117 8.971493 11.071554 2.592843 8.038130 31 C 6.469241 10.144991 12.275361 1.169508 9.363934 32 H 3.324328 4.945769 5.917274 10.938167 2.137611 33 H 3.113967 2.718560 4.223189 9.658891 2.161793 34 H 4.068077 3.309081 3.924372 11.203046 2.202411 35 H 2.752118 5.345838 7.080486 9.272842 2.816359 36 H 4.023468 5.500090 6.754384 11.014803 2.759987 37 H 3.182683 6.416902 7.837921 10.015480 3.494663 38 H 3.848690 2.036245 4.123139 9.902236 1.933705 39 H 5.241843 3.559159 4.831929 11.545923 2.716249 40 H 7.615278 5.836286 5.197106 15.126434 4.719973 41 H 7.549615 5.200790 5.516460 13.994107 4.713430 42 H 6.481814 3.238572 2.156146 13.288590 3.897920 43 H 3.361959 7.264170 8.658631 7.724188 5.755487 44 H 7.322353 2.102274 2.148538 12.605524 4.910009 45 H 4.100970 8.246443 9.947294 5.638812 7.038946 46 H 2.461148 6.384079 8.546265 5.654482 5.008648 47 H 5.844835 9.814425 11.706687 3.497528 8.886930 48 H 4.853860 8.325775 10.558463 3.495667 7.400867 11 12 13 14 15 11 C 0.000000 12 C 2.545409 0.000000 13 C 2.525478 2.527079 0.000000 14 C 1.524842 3.897541 3.047001 0.000000 15 C 1.501459 2.900815 3.863691 2.487682 0.000000 16 C 3.175727 3.077275 1.395147 3.820529 4.503415 17 C 3.561599 3.647851 1.396652 3.590596 4.895087 18 C 3.667890 4.466315 5.896986 4.266481 2.218671 19 C 4.456054 4.380556 2.452295 4.840940 5.842746 20 C 4.741245 4.805520 2.441111 4.651949 6.155326 21 C 4.798912 2.532149 3.406453 5.983086 5.410685 22 C 3.907395 4.485630 6.150459 4.791946 2.435327 23 C 5.077745 5.074294 2.795738 5.163355 6.528352 24 C 4.932467 5.642937 7.050139 5.295188 3.580034 25 C 5.598222 3.472857 4.017852 6.504742 6.180522 26 C 6.160052 6.689308 8.310495 6.611397 4.721876 27 C 5.227153 6.047396 7.132005 5.283475 4.131831 28 C 7.355731 7.867353 9.435122 7.671725 5.972287 29 C 6.590859 7.327420 8.410781 6.556353 5.516069 30 C 7.549396 8.156237 9.488308 7.655919 6.313005 31 C 8.920813 9.494244 10.793760 8.952057 7.719252 32 H 1.095844 2.800940 2.646004 2.150815 2.110023 33 H 2.852319 1.093736 3.456563 4.186872 2.643239 34 H 2.733617 1.090654 2.894262 4.204522 3.056454 35 H 2.162135 4.183094 3.501291 1.090996 2.748773 36 H 2.167785 4.228235 2.671282 1.092977 3.441491 37 H 2.163237 4.700697 3.999647 1.092165 2.728708 38 H 3.222219 2.433806 2.692107 3.769456 3.741622 39 H 3.743970 3.894039 2.131760 3.593730 4.909078 40 H 5.173102 5.056670 3.427968 5.628281 6.494229 41 H 5.621378 5.718314 3.426281 5.353542 7.006846 42 H 4.941733 2.866147 3.709333 6.203457 5.553088 43 H 4.942687 5.337179 7.144313 5.843131 3.495830 44 H 6.458128 4.456033 4.812988 7.234557 7.034351 45 H 6.337584 6.754153 8.533067 6.953882 4.842871 46 H 4.582346 5.549097 6.332807 4.472135 3.733504 47 H 8.292711 8.717428 10.397580 8.667519 6.866062 48 H 7.060975 7.839124 8.700550 6.854768 6.152465 16 17 18 19 20 16 C 0.000000 17 C 2.371339 0.000000 18 C 6.657247 6.785123 0.000000 19 C 1.385060 2.785758 8.015531 0.000000 20 C 2.757802 1.391130 8.125276 2.427392 0.000000 21 C 3.402556 4.127640 6.926318 4.114821 4.741981 22 C 6.650295 7.239513 1.376699 8.011676 8.519278 23 C 2.366250 2.385800 8.641096 1.387328 1.386612 24 C 7.942266 7.779044 1.463849 9.288086 9.147057 25 C 4.567260 4.128383 7.415319 5.156912 4.760028 26 C 9.124811 9.107128 2.503343 10.490908 10.477330 27 C 8.196893 7.622809 2.482278 9.483103 8.980848 28 C 10.336866 10.120863 3.772437 11.692130 11.499647 29 C 9.524226 8.802343 3.759320 10.793036 10.148111 30 C 10.525369 9.992764 4.270572 11.838663 11.358823 31 C 11.874436 11.217705 5.693895 13.172263 12.571969 32 H 2.772720 3.861555 4.307468 4.004412 4.835717 33 H 4.134380 4.466945 3.701050 5.457857 5.719034 34 H 2.952574 4.199613 4.728417 4.237577 5.201928 35 H 4.537051 3.776028 4.084699 5.552957 4.931201 36 H 3.346757 2.966823 5.334039 4.130033 3.812742 37 H 4.555091 4.597338 4.284241 5.519274 5.550464 38 H 3.973540 2.853189 4.934840 5.020586 4.165290 39 H 3.352997 1.084757 6.558601 3.870479 2.148299 40 H 2.153574 3.868451 8.681441 1.082749 3.412975 41 H 3.841380 2.165364 8.882927 3.402250 1.083671 42 H 3.308701 4.621211 7.163567 3.952072 5.121968 43 H 7.563502 8.271348 2.221482 8.916804 9.539855 44 H 5.448542 4.657956 8.148337 5.913626 5.173342 45 H 9.208035 9.459288 2.733632 10.583705 10.810396 46 H 7.470228 6.706052 2.674795 8.704188 8.042532 47 H 11.248985 11.131474 4.647483 12.616170 12.511964 48 H 9.895762 8.925850 4.628920 11.105236 10.230989 21 22 23 24 25 21 C 0.000000 22 C 6.831529 0.000000 23 C 4.713631 8.831134 0.000000 24 C 8.030219 2.531772 9.800264 0.000000 25 C 2.088056 7.664191 5.219100 8.243114 0.000000 26 C 8.989597 3.009828 11.079847 1.404613 9.262663 27 C 8.384101 3.777839 9.802729 1.404062 8.288952 28 C 10.115319 4.392538 12.196997 2.426422 10.194036 29 C 9.579348 4.954260 11.044214 2.426783 9.314175 30 C 10.392055 5.209850 12.189686 2.806826 10.225089 31 C 11.665937 6.608754 13.463452 4.230161 11.364575 32 H 4.769652 4.220737 4.865727 5.680595 5.927871 33 H 3.261277 3.777384 6.106524 4.774376 3.893138 34 H 2.650205 4.436224 5.189162 6.039369 4.135420 35 H 6.311346 4.899713 5.687087 4.866925 6.504241 36 H 5.949573 5.809670 4.297374 6.363568 6.447361 37 H 6.865463 4.714030 5.932815 5.294627 7.529781 38 H 3.739827 5.586126 5.063306 5.681193 3.226046 39 H 4.611591 7.202900 3.373309 7.385275 4.187719 40 H 4.582461 8.531445 2.162917 10.015318 5.867735 41 H 5.566028 9.383843 2.144978 9.806431 5.254489 42 H 1.081376 6.874726 4.811230 8.376118 3.149131 43 H 7.545839 1.080709 9.799401 2.938019 8.440446 44 H 3.132621 8.505846 5.764288 8.850469 1.081014 45 H 8.996598 2.702579 11.293315 2.164362 9.476305 46 H 7.865953 4.051399 8.925199 2.148212 7.687391 47 H 10.910314 5.048860 13.172396 3.409712 11.038667 48 H 10.016264 5.899596 11.225383 3.410444 9.561530 26 27 28 29 30 26 C 0.000000 27 C 2.414915 0.000000 28 C 1.383393 2.789125 0.000000 29 C 2.789103 1.384587 2.428130 0.000000 30 C 2.413502 2.413495 1.404914 1.403688 0.000000 31 C 3.714546 3.715033 2.451250 2.450600 1.423335 32 H 6.801534 6.138987 8.069372 7.517325 8.391059 33 H 5.749267 5.239082 6.897306 6.476905 7.221865 34 H 6.982604 6.635420 8.247555 7.955274 8.687382 35 H 6.244938 4.596547 7.173233 5.787624 6.985243 36 H 7.692144 6.284762 8.739467 7.524219 8.673843 37 H 6.526721 5.373785 7.589502 6.619399 7.637449 38 H 6.928320 5.496405 7.832273 6.593120 7.692923 39 H 8.741445 7.056030 9.649292 8.145754 9.391516 40 H 11.162109 10.312519 12.410013 11.648608 12.642034 41 H 11.163759 9.506380 12.112053 10.596049 11.861244 42 H 9.278823 8.869620 10.479649 10.118261 10.871578 43 H 2.893340 4.318035 4.226321 5.310382 5.280350 44 H 9.869192 8.765386 10.702164 9.688842 10.626074 45 H 1.085486 3.404457 2.130765 3.874538 3.391294 46 H 3.394378 1.084494 3.873552 2.145931 3.399622 47 H 2.145996 3.873862 1.084747 3.410585 2.159808 48 H 3.874003 2.147682 3.410617 1.084914 2.158337 31 32 33 34 35 31 C 0.000000 32 H 9.786386 0.000000 33 H 8.548293 3.311164 0.000000 34 H 10.063480 2.564433 1.776557 0.000000 35 H 8.218787 3.060429 4.288373 4.715808 0.000000 36 H 9.943617 2.495896 4.741228 4.512837 1.773161 37 H 8.928238 2.486984 4.912226 4.842308 1.770602 38 H 8.880150 4.030818 2.561790 3.493646 3.465580 39 H 10.549918 4.312334 4.500825 4.652976 3.454494 40 H 14.001046 4.537499 6.138696 4.708185 6.436176 41 H 13.011565 5.811301 6.567368 6.204653 5.483222 42 H 12.189408 4.674505 3.655870 2.544721 6.693037 43 H 6.607732 5.157029 4.584918 5.190905 5.964914 44 H 11.683002 6.870202 4.781202 5.187414 7.118123 45 H 4.579938 6.829707 5.823876 6.889355 6.744515 46 H 4.593638 5.575128 4.868942 6.224090 3.671667 47 H 2.674519 8.946474 7.722871 9.034069 8.214342 48 H 2.673214 8.048993 7.048301 8.557089 5.969265 36 37 38 39 40 36 H 0.000000 37 H 1.770974 0.000000 38 H 3.969916 4.805456 0.000000 39 H 3.119814 4.648955 2.380476 0.000000 40 H 4.943324 6.182864 5.997342 4.953146 0.000000 41 H 4.480066 6.245900 4.717122 2.499093 4.300393 42 H 6.157168 6.977309 4.550290 5.269681 4.182205 43 H 6.856011 5.696050 6.558674 8.254290 9.371006 44 H 7.140303 8.291853 3.747932 4.555965 6.653203 45 H 8.034483 6.817898 7.356102 9.204589 11.169110 46 H 5.409878 4.671360 4.715388 6.088639 9.581657 47 H 9.744825 8.544686 8.813513 10.685722 13.297586 48 H 7.740624 6.969306 6.781237 8.169719 12.014602 41 42 43 44 45 41 H 0.000000 42 H 6.035287 0.000000 43 H 10.423213 7.523616 0.000000 44 H 5.465470 4.165597 9.283955 0.000000 45 H 11.571263 9.173752 2.215343 10.156228 0.000000 46 H 8.518904 8.400099 4.799616 8.140623 4.297874 47 H 13.147128 11.234326 4.669429 11.551252 2.454336 48 H 10.573857 10.631068 6.335654 9.838643 4.959417 46 47 48 46 H 0.000000 47 H 4.958298 0.000000 48 H 2.478860 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935307 0.0605510 0.0594161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8359459433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000089 -0.000100 0.000114 Rot= 1.000000 -0.000092 -0.000003 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2812 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2285 2045. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002824 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024470 -0.000002113 -0.000028279 2 9 0.000007019 -0.000005056 -0.000010319 3 9 0.000006037 0.000003356 0.000003828 4 8 0.000011640 -0.000003815 -0.000012133 5 7 0.000001769 0.000014433 0.000026430 6 7 0.000002351 0.000011243 0.000011877 7 7 -0.000014609 -0.000008890 -0.000028652 8 7 0.000010405 -0.000029176 -0.000008574 9 7 -0.000015482 -0.000003272 0.000006811 10 6 0.000026579 -0.000014469 -0.000004083 11 6 -0.000007626 0.000021515 -0.000007446 12 6 0.000001440 0.000004329 0.000008793 13 6 -0.000017976 -0.000000148 -0.000022878 14 6 0.000001318 -0.000014778 -0.000015767 15 6 0.000006732 -0.000003092 0.000028087 16 6 -0.000007942 -0.000006407 0.000021457 17 6 0.000004437 0.000001769 0.000009355 18 6 -0.000023060 -0.000009879 -0.000007037 19 6 0.000015018 0.000004613 0.000003190 20 6 -0.000013498 -0.000002907 0.000003416 21 6 -0.000001856 -0.000012131 0.000003779 22 6 0.000020298 -0.000002054 0.000008030 23 6 -0.000005444 0.000004831 -0.000025087 24 6 0.000015261 -0.000000730 0.000004969 25 6 0.000005719 0.000028350 0.000031467 26 6 0.000008051 0.000002373 -0.000007149 27 6 0.000001375 0.000003843 -0.000025748 28 6 -0.000018274 -0.000005480 0.000007660 29 6 -0.000003311 0.000000135 0.000022781 30 6 -0.000000412 0.000000469 -0.000012703 31 6 0.000018366 0.000012103 -0.000000563 32 1 -0.000006443 -0.000003196 0.000005681 33 1 0.000004033 -0.000007143 0.000005860 34 1 -0.000009483 -0.000003875 0.000000205 35 1 -0.000001333 0.000006380 0.000002267 36 1 -0.000000261 0.000002417 -0.000004159 37 1 -0.000001683 0.000002416 -0.000005513 38 1 -0.000004274 0.000009443 -0.000003081 39 1 0.000005237 0.000003348 0.000004670 40 1 -0.000001816 -0.000002938 -0.000002803 41 1 0.000000153 0.000005156 -0.000001630 42 1 -0.000005596 -0.000000963 0.000005922 43 1 0.000004350 -0.000004270 -0.000004412 44 1 0.000001359 0.000001075 0.000004781 45 1 -0.000002027 -0.000003303 0.000005196 46 1 0.000002723 0.000003465 0.000003774 47 1 0.000004410 -0.000001248 0.000003367 48 1 0.000000797 0.000004271 -0.000005637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031467 RMS 0.000011148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024366 RMS 0.000006537 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.82D-07 DEPred=-2.00D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 8.26D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00249 0.00462 0.00483 0.00706 Eigenvalues --- 0.00986 0.01035 0.01283 0.01451 0.01564 Eigenvalues --- 0.01697 0.01755 0.01803 0.01970 0.02031 Eigenvalues --- 0.02041 0.02105 0.02119 0.02128 0.02153 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02233 0.02235 0.02257 0.02261 0.02272 Eigenvalues --- 0.02342 0.02450 0.02457 0.02557 0.02776 Eigenvalues --- 0.02876 0.03306 0.03908 0.04934 0.05017 Eigenvalues --- 0.05414 0.05635 0.05671 0.05865 0.06151 Eigenvalues --- 0.06629 0.07513 0.08434 0.09296 0.12687 Eigenvalues --- 0.14982 0.15833 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16033 0.16129 0.16144 0.16943 Eigenvalues --- 0.17307 0.18951 0.19334 0.22013 0.22213 Eigenvalues --- 0.22476 0.22889 0.23028 0.23546 0.23835 Eigenvalues --- 0.24127 0.24337 0.24511 0.24914 0.24987 Eigenvalues --- 0.25014 0.25136 0.25613 0.26121 0.26713 Eigenvalues --- 0.27651 0.28112 0.28976 0.29548 0.30049 Eigenvalues --- 0.31674 0.32541 0.33086 0.33631 0.34349 Eigenvalues --- 0.34390 0.34511 0.34589 0.34841 0.35173 Eigenvalues --- 0.35301 0.35377 0.35402 0.35463 0.35537 Eigenvalues --- 0.35634 0.35755 0.35799 0.35928 0.36170 Eigenvalues --- 0.36815 0.39129 0.41434 0.41887 0.42258 Eigenvalues --- 0.42828 0.42943 0.44620 0.45162 0.45974 Eigenvalues --- 0.46483 0.46749 0.47045 0.47146 0.47570 Eigenvalues --- 0.47702 0.48137 0.48691 0.50352 0.52087 Eigenvalues --- 0.52162 0.53090 0.54468 0.55950 0.59227 Eigenvalues --- 0.61835 0.64382 1.22134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.11686001D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10151 0.12667 0.05364 -0.64565 0.32007 RFO-DIIS coefs: 0.04377 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089627 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31788 -0.00002 -0.00004 -0.00004 -0.00008 3.31780 R2 3.23200 0.00002 -0.00002 0.00005 0.00003 3.23203 R3 2.56438 -0.00001 -0.00002 -0.00000 -0.00002 2.56436 R4 2.54022 -0.00001 0.00005 -0.00004 0.00002 2.54024 R5 2.66880 0.00002 0.00001 0.00003 0.00004 2.66884 R6 1.84054 0.00001 0.00000 0.00001 0.00001 1.84056 R7 2.57210 0.00002 0.00002 0.00002 0.00004 2.57214 R8 2.73798 0.00000 0.00004 -0.00001 0.00002 2.73800 R9 2.54287 -0.00001 -0.00004 0.00002 -0.00002 2.54285 R10 2.45930 -0.00000 -0.00000 -0.00000 -0.00000 2.45930 R11 2.60406 -0.00001 -0.00000 -0.00002 -0.00002 2.60404 R12 2.50939 0.00000 -0.00002 0.00001 -0.00000 2.50939 R13 2.50467 -0.00001 0.00000 -0.00001 -0.00001 2.50466 R14 2.56184 -0.00001 0.00000 -0.00001 -0.00001 2.56183 R15 2.21005 -0.00002 -0.00001 -0.00000 -0.00001 2.21004 R16 2.94480 -0.00002 -0.00009 -0.00001 -0.00009 2.94470 R17 2.92146 0.00001 -0.00002 0.00006 0.00004 2.92150 R18 2.89028 0.00001 -0.00005 0.00009 0.00004 2.89031 R19 2.88153 0.00001 -0.00001 0.00003 0.00003 2.88156 R20 2.83735 0.00000 -0.00002 0.00002 0.00000 2.83735 R21 2.07084 0.00001 0.00001 0.00001 0.00002 2.07086 R22 2.06686 0.00000 0.00001 -0.00001 0.00000 2.06686 R23 2.06104 0.00000 0.00002 -0.00000 0.00001 2.06105 R24 2.63645 0.00000 0.00001 0.00000 0.00001 2.63646 R25 2.63929 -0.00001 -0.00004 0.00001 -0.00003 2.63926 R26 2.06168 -0.00000 -0.00001 0.00000 -0.00001 2.06167 R27 2.06543 0.00000 0.00002 -0.00001 0.00001 2.06544 R28 2.06389 -0.00000 0.00001 -0.00002 -0.00000 2.06389 R29 2.61738 -0.00001 0.00003 -0.00004 -0.00000 2.61738 R30 2.62886 0.00001 0.00002 0.00001 0.00003 2.62888 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60158 0.00000 0.00001 -0.00000 0.00001 2.60159 R33 2.76627 0.00001 -0.00001 0.00003 0.00002 2.76629 R34 2.62167 0.00001 -0.00004 0.00004 0.00001 2.62168 R35 2.04610 0.00000 -0.00001 0.00001 0.00000 2.04610 R36 2.62032 -0.00001 -0.00002 -0.00000 -0.00002 2.62030 R37 2.04784 0.00000 -0.00001 0.00001 -0.00000 2.04784 R38 2.04350 0.00000 0.00001 -0.00000 0.00001 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 -0.00002 0.00001 -0.00001 2.65433 R41 2.65329 0.00001 -0.00004 0.00005 0.00001 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 R43 2.61423 -0.00001 0.00001 -0.00002 -0.00002 2.61422 R44 2.05127 0.00001 0.00002 -0.00000 0.00002 2.05129 R45 2.61649 -0.00001 0.00003 -0.00003 -0.00001 2.61648 R46 2.04940 -0.00000 0.00001 -0.00002 -0.00000 2.04939 R47 2.65490 0.00001 -0.00003 0.00004 0.00000 2.65491 R48 2.04988 0.00001 0.00000 0.00001 0.00001 2.04989 R49 2.65259 -0.00000 -0.00001 0.00000 -0.00001 2.65258 R50 2.05019 0.00001 -0.00000 0.00002 0.00001 2.05020 R51 2.68971 0.00000 0.00004 -0.00003 0.00001 2.68973 A1 1.55798 0.00000 -0.00000 0.00001 0.00001 1.55799 A2 1.86437 0.00000 0.00001 0.00002 0.00002 1.86440 A3 2.09115 0.00001 -0.00004 0.00005 0.00002 2.09117 A4 1.91216 0.00000 0.00001 -0.00000 0.00001 1.91216 A5 2.26739 -0.00002 -0.00001 -0.00006 -0.00007 2.26732 A6 1.95066 0.00000 -0.00001 0.00000 -0.00000 1.95066 A7 1.78029 -0.00001 -0.00002 0.00000 -0.00002 1.78027 A8 1.78543 0.00001 -0.00002 0.00004 0.00001 1.78545 A9 1.86451 0.00001 0.00001 0.00002 0.00003 1.86454 A10 1.89853 0.00001 0.00004 0.00006 0.00010 1.89863 A11 1.93290 0.00000 -0.00002 0.00009 0.00007 1.93297 A12 1.92269 -0.00001 -0.00000 -0.00008 -0.00009 1.92260 A13 1.91542 0.00000 0.00005 -0.00007 -0.00002 1.91540 A14 1.92875 -0.00000 -0.00007 -0.00002 -0.00009 1.92865 A15 1.93834 0.00000 -0.00002 0.00003 0.00001 1.93835 A16 1.95791 -0.00001 -0.00000 -0.00001 -0.00001 1.95789 A17 1.84967 -0.00000 0.00005 -0.00005 0.00000 1.84967 A18 1.92986 0.00001 0.00007 -0.00000 0.00007 1.92993 A19 1.90619 -0.00000 -0.00005 0.00003 -0.00002 1.90617 A20 1.87859 -0.00000 -0.00005 -0.00000 -0.00006 1.87853 A21 1.93241 0.00002 -0.00000 0.00008 0.00008 1.93249 A22 1.89971 0.00000 0.00001 0.00003 0.00004 1.89975 A23 1.87582 -0.00001 -0.00005 -0.00003 -0.00008 1.87574 A24 1.89806 -0.00000 0.00009 -0.00003 0.00006 1.89811 A25 1.95727 -0.00001 -0.00009 -0.00002 -0.00010 1.95716 A26 1.89959 0.00000 0.00003 -0.00002 0.00001 1.89960 A27 2.14032 -0.00002 -0.00002 -0.00005 -0.00007 2.14025 A28 2.11314 0.00002 0.00001 0.00005 0.00006 2.11320 A29 2.02967 0.00001 0.00001 0.00001 0.00002 2.02969 A30 1.92673 -0.00001 0.00002 -0.00004 -0.00002 1.92671 A31 1.93251 0.00000 -0.00001 -0.00000 -0.00001 1.93250 A32 1.92704 0.00000 0.00003 -0.00000 0.00002 1.92707 A33 1.89479 0.00000 -0.00003 0.00002 -0.00001 1.89478 A34 1.89181 0.00000 0.00001 0.00002 0.00003 1.89184 A35 1.88988 -0.00000 -0.00001 0.00001 -0.00000 1.88988 A36 1.98689 0.00000 0.00002 0.00000 0.00002 1.98691 A37 2.11148 -0.00000 -0.00010 0.00005 -0.00006 2.11142 A38 2.18481 -0.00000 0.00009 -0.00005 0.00004 2.18485 A39 2.07743 -0.00001 0.00001 -0.00002 -0.00001 2.07742 A40 2.04527 0.00001 0.00000 0.00003 0.00003 2.04531 A41 2.16040 -0.00001 -0.00001 -0.00001 -0.00002 2.16038 A42 2.13354 -0.00000 -0.00001 0.00001 0.00000 2.13354 A43 2.05745 -0.00001 0.00003 -0.00004 -0.00001 2.05744 A44 2.09218 0.00001 -0.00002 0.00004 0.00001 2.09219 A45 2.00118 0.00000 -0.00001 0.00002 0.00001 2.00119 A46 2.08208 0.00000 -0.00002 0.00002 0.00000 2.08208 A47 2.19991 -0.00001 0.00003 -0.00004 -0.00001 2.19990 A48 2.04535 0.00000 -0.00001 0.00002 0.00001 2.04536 A49 2.11277 -0.00000 -0.00003 0.00001 -0.00001 2.11276 A50 2.12506 -0.00000 0.00004 -0.00003 0.00001 2.12507 A51 2.06623 -0.00000 -0.00000 -0.00001 -0.00001 2.06622 A52 2.12207 0.00000 -0.00001 0.00001 0.00000 2.12208 A53 2.09488 0.00000 0.00001 0.00000 0.00001 2.09489 A54 1.93123 -0.00001 0.00001 -0.00002 -0.00001 1.93123 A55 2.13632 0.00001 0.00005 0.00001 0.00006 2.13638 A56 2.21558 -0.00000 -0.00006 0.00000 -0.00006 2.21552 A57 1.92802 -0.00001 0.00001 -0.00004 -0.00003 1.92799 A58 2.10400 0.00001 0.00001 0.00004 0.00005 2.10405 A59 2.25110 -0.00000 -0.00001 -0.00001 -0.00002 2.25108 A60 2.06812 -0.00001 -0.00000 -0.00002 -0.00002 2.06810 A61 2.08391 0.00001 -0.00002 0.00002 0.00001 2.08391 A62 2.13116 -0.00000 0.00002 -0.00001 0.00001 2.13117 A63 2.12122 -0.00001 0.00003 -0.00004 -0.00002 2.12121 A64 2.09218 0.00001 0.00000 0.00001 0.00002 2.09220 A65 2.06978 0.00000 -0.00003 0.00003 0.00000 2.06978 A66 2.01542 -0.00000 0.00002 -0.00002 0.00000 2.01542 A67 2.11549 0.00000 0.00001 -0.00001 -0.00000 2.11549 A68 2.15224 0.00000 -0.00003 0.00003 -0.00000 2.15224 A69 2.11162 -0.00000 0.00001 -0.00001 -0.00000 2.11162 A70 2.09764 -0.00000 -0.00001 0.00000 -0.00001 2.09763 A71 2.07393 0.00000 -0.00000 0.00001 0.00001 2.07394 A72 2.11134 -0.00001 0.00001 -0.00003 -0.00002 2.11132 A73 2.07351 0.00000 -0.00001 0.00001 0.00001 2.07352 A74 2.09834 0.00000 -0.00000 0.00001 0.00001 2.09835 A75 2.09258 0.00000 0.00003 -0.00002 0.00001 2.09259 A76 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A77 2.09074 -0.00000 -0.00003 0.00002 -0.00001 2.09072 A78 2.09262 0.00000 0.00002 -0.00000 0.00002 2.09264 A79 2.10066 -0.00000 -0.00000 -0.00001 -0.00001 2.10064 A80 2.08991 -0.00000 -0.00002 0.00002 -0.00001 2.08991 A81 2.08844 -0.00000 -0.00005 0.00003 -0.00002 2.08842 A82 2.09708 -0.00000 0.00003 -0.00002 0.00001 2.09709 A83 2.09766 0.00000 0.00002 -0.00001 0.00001 2.09767 A84 3.14214 0.00001 -0.00003 -0.00003 -0.00006 3.14208 A85 3.14208 0.00001 0.00018 -0.00025 -0.00007 3.14201 D1 0.00808 -0.00000 0.00001 -0.00016 -0.00016 0.00793 D2 -3.12962 -0.00000 0.00009 -0.00011 -0.00003 -3.12965 D3 -0.00653 0.00000 -0.00002 0.00013 0.00011 -0.00642 D4 -3.13651 0.00000 0.00009 0.00005 0.00014 -3.13637 D5 -2.87991 0.00000 0.00035 -0.00019 0.00017 -2.87975 D6 -0.80484 -0.00001 0.00038 -0.00025 0.00013 -0.80471 D7 1.31809 -0.00000 0.00030 -0.00017 0.00013 1.31822 D8 3.00437 0.00001 -0.00019 0.00021 0.00003 3.00439 D9 0.01562 0.00001 0.00007 0.00024 0.00030 0.01592 D10 -1.03732 -0.00000 -0.00019 0.00005 -0.00014 -1.03746 D11 1.04814 0.00000 -0.00007 0.00008 0.00000 1.04814 D12 3.10276 0.00000 -0.00005 0.00005 -0.00001 3.10275 D13 1.91613 -0.00001 -0.00050 0.00003 -0.00047 1.91566 D14 -2.28159 0.00000 -0.00038 0.00006 -0.00033 -2.28192 D15 -0.22697 -0.00000 -0.00036 0.00002 -0.00034 -0.22731 D16 -0.02248 -0.00000 -0.00007 0.00000 -0.00007 -0.02255 D17 3.12920 -0.00000 -0.00004 -0.00004 -0.00007 3.12912 D18 -2.99100 -0.00000 0.00022 0.00002 0.00024 -2.99076 D19 0.16068 -0.00000 0.00025 -0.00002 0.00023 0.16091 D20 -0.00716 0.00000 0.00001 0.00015 0.00016 -0.00700 D21 3.13035 0.00000 -0.00007 0.00009 0.00002 3.13038 D22 0.00198 -0.00000 -0.00003 -0.00005 -0.00008 0.00191 D23 3.13958 -0.00000 -0.00012 -0.00000 -0.00012 3.13946 D24 -0.00431 -0.00002 -0.00005 -0.00041 -0.00046 -0.00477 D25 3.12845 -0.00000 -0.00003 0.00000 -0.00002 3.12843 D26 0.01826 -0.00001 0.00003 -0.00023 -0.00020 0.01806 D27 -3.13399 -0.00001 0.00000 -0.00019 -0.00019 -3.13418 D28 -0.00851 0.00001 0.00001 0.00041 0.00042 -0.00809 D29 -3.14107 -0.00000 -0.00001 -0.00001 -0.00002 -3.14109 D30 -0.95162 0.00000 0.00010 0.00023 0.00033 -0.95129 D31 1.21793 0.00001 0.00018 0.00024 0.00042 1.21835 D32 -3.01979 0.00000 0.00015 0.00020 0.00035 -3.01944 D33 -3.01092 -0.00001 0.00005 0.00019 0.00024 -3.01068 D34 -0.84137 -0.00000 0.00013 0.00020 0.00033 -0.84104 D35 1.20409 -0.00001 0.00009 0.00017 0.00026 1.20435 D36 1.14483 0.00001 0.00011 0.00032 0.00042 1.14526 D37 -2.96881 0.00001 0.00019 0.00033 0.00051 -2.96830 D38 -0.92334 0.00001 0.00015 0.00029 0.00044 -0.92290 D39 1.28117 0.00001 -0.00015 0.00000 -0.00015 1.28102 D40 -0.80528 -0.00000 -0.00023 -0.00006 -0.00029 -0.80557 D41 -2.90696 -0.00000 -0.00027 0.00000 -0.00027 -2.90723 D42 -2.96380 0.00001 -0.00012 0.00001 -0.00011 -2.96391 D43 1.23293 0.00000 -0.00019 -0.00005 -0.00025 1.23269 D44 -0.86875 0.00000 -0.00024 0.00001 -0.00023 -0.86898 D45 -0.84429 0.00000 -0.00011 -0.00014 -0.00025 -0.84453 D46 -2.93074 -0.00001 -0.00018 -0.00020 -0.00038 -2.93112 D47 1.25077 -0.00001 -0.00023 -0.00014 -0.00037 1.25040 D48 -3.05508 -0.00000 -0.00005 -0.00027 -0.00032 -3.05540 D49 0.07555 -0.00000 -0.00026 -0.00023 -0.00049 0.07506 D50 1.17379 -0.00001 -0.00008 -0.00031 -0.00039 1.17341 D51 -1.97876 -0.00001 -0.00029 -0.00027 -0.00056 -1.97932 D52 -0.95002 0.00001 -0.00006 -0.00015 -0.00021 -0.95023 D53 2.18061 0.00001 -0.00027 -0.00011 -0.00038 2.18023 D54 1.11668 -0.00000 0.00014 0.00002 0.00016 1.11684 D55 -0.98211 0.00000 0.00018 0.00002 0.00020 -0.98191 D56 -3.07497 -0.00000 0.00018 0.00001 0.00019 -3.07477 D57 -1.06869 0.00000 0.00011 0.00001 0.00012 -1.06857 D58 3.11571 0.00000 0.00015 0.00001 0.00016 3.11587 D59 1.02285 0.00000 0.00015 0.00000 0.00015 1.02301 D60 -3.13276 -0.00000 0.00016 -0.00000 0.00016 -3.13260 D61 1.05163 0.00000 0.00020 -0.00000 0.00020 1.05183 D62 -1.04122 -0.00000 0.00020 -0.00001 0.00019 -1.04103 D63 1.77957 -0.00000 0.00065 -0.00019 0.00046 1.78003 D64 -1.35767 -0.00000 0.00074 -0.00013 0.00061 -1.35707 D65 -2.32937 0.00000 0.00068 -0.00016 0.00052 -2.32885 D66 0.81657 0.00000 0.00077 -0.00010 0.00066 0.81723 D67 -0.24853 0.00000 0.00063 -0.00013 0.00050 -0.24803 D68 2.89742 0.00000 0.00071 -0.00007 0.00064 2.89806 D69 -0.00008 -0.00000 -0.00016 -0.00003 -0.00019 -0.00027 D70 3.12817 -0.00000 -0.00017 -0.00003 -0.00020 3.12796 D71 -3.13120 -0.00000 0.00004 -0.00007 -0.00003 -3.13123 D72 -0.00295 -0.00000 0.00003 -0.00007 -0.00004 -0.00300 D73 -3.13077 0.00000 0.00019 -0.00001 0.00018 -3.13059 D74 0.01679 0.00000 0.00018 -0.00001 0.00017 0.01697 D75 0.00052 0.00000 -0.00001 0.00003 0.00002 0.00055 D76 -3.13510 0.00000 -0.00001 0.00003 0.00002 -3.13508 D77 3.13210 0.00000 -0.00005 0.00005 0.00001 3.13211 D78 -0.00730 0.00000 -0.00002 0.00002 -0.00000 -0.00730 D79 0.00363 0.00000 -0.00004 0.00006 0.00002 0.00364 D80 -3.13578 0.00000 -0.00002 0.00002 0.00001 -3.13577 D81 0.00104 0.00000 -0.00000 0.00002 0.00001 0.00105 D82 -3.14033 -0.00000 -0.00003 0.00000 -0.00003 -3.14036 D83 3.13654 0.00000 0.00000 0.00002 0.00002 3.13656 D84 -0.00483 -0.00000 -0.00003 0.00001 -0.00002 -0.00485 D85 0.00413 0.00000 0.00004 -0.00008 -0.00004 0.00408 D86 3.13286 0.00000 -0.00009 0.00001 -0.00008 3.13277 D87 -3.13315 0.00000 0.00013 -0.00012 0.00001 -3.13314 D88 -0.00442 0.00000 0.00000 -0.00003 -0.00003 -0.00445 D89 3.13503 -0.00000 -0.00062 -0.00014 -0.00076 3.13426 D90 -0.00697 -0.00000 -0.00066 -0.00010 -0.00076 -0.00773 D91 -0.01106 -0.00000 -0.00073 -0.00009 -0.00082 -0.01188 D92 3.13013 -0.00000 -0.00076 -0.00005 -0.00081 3.12931 D93 3.14120 0.00000 0.00001 0.00001 0.00003 3.14123 D94 -0.00188 0.00000 0.00003 -0.00000 0.00002 -0.00185 D95 -0.00260 0.00000 -0.00001 0.00004 0.00004 -0.00256 D96 3.13751 0.00000 0.00001 0.00003 0.00003 3.13754 D97 3.13975 -0.00000 0.00000 -0.00005 -0.00004 3.13971 D98 -0.00034 -0.00000 -0.00001 -0.00003 -0.00004 -0.00038 D99 -0.00206 -0.00000 0.00004 -0.00003 0.00000 -0.00206 D100 3.14103 -0.00000 0.00002 -0.00002 0.00000 3.14104 D101 3.13965 -0.00000 -0.00007 0.00002 -0.00005 3.13960 D102 -0.00247 -0.00000 -0.00010 -0.00000 -0.00011 -0.00257 D103 -0.00154 -0.00000 -0.00004 -0.00002 -0.00006 -0.00160 D104 3.13953 -0.00000 -0.00006 -0.00005 -0.00011 3.13942 D105 -3.13937 0.00000 0.00006 -0.00001 0.00005 -3.13932 D106 0.00216 0.00000 0.00005 -0.00001 0.00004 0.00220 D107 0.00182 0.00000 0.00002 0.00003 0.00006 0.00188 D108 -3.13983 0.00000 0.00002 0.00003 0.00005 -3.13978 D109 0.00018 0.00000 0.00002 -0.00000 0.00002 0.00020 D110 -3.14137 0.00000 0.00000 -0.00001 -0.00000 -3.14137 D111 -3.14090 0.00000 0.00005 0.00002 0.00007 -3.14082 D112 0.00074 0.00000 0.00003 0.00002 0.00005 0.00079 D113 -0.00075 -0.00000 0.00000 -0.00002 -0.00002 -0.00076 D114 3.14073 -0.00000 -0.00001 -0.00002 -0.00003 3.14070 D115 3.14090 -0.00000 0.00001 -0.00001 -0.00000 3.14090 D116 -0.00080 -0.00000 -0.00001 -0.00002 -0.00002 -0.00083 D117 0.00093 0.00000 0.00000 0.00002 0.00002 0.00095 D118 -3.14060 -0.00000 -0.00001 0.00002 0.00001 -3.14059 D119 -3.14071 0.00000 0.00002 0.00002 0.00004 -3.14067 D120 0.00095 -0.00000 0.00001 0.00002 0.00003 0.00098 D121 -0.00065 0.00000 -0.00001 -0.00001 -0.00002 -0.00067 D122 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D123 3.14106 0.00000 0.00000 -0.00001 -0.00001 3.14105 D124 -0.00060 0.00000 0.00001 -0.00000 0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003635 0.000006 NO RMS Displacement 0.000896 0.000004 NO Predicted change in Energy=-4.895131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762137 -1.455325 2.590450 2 9 0 -3.561655 -1.047633 1.718906 3 9 0 -6.947773 -0.993056 -1.522038 4 8 0 -0.807746 0.398473 -1.194466 5 7 0 -2.257159 1.996857 0.867188 6 7 0 1.600860 -1.023166 0.196066 7 7 0 -2.030537 2.790947 -0.214806 8 7 0 -3.938577 3.410292 0.846117 9 7 0 8.794517 0.586901 -1.735807 10 6 0 -1.523970 -0.145707 -0.105683 11 6 0 -0.842214 -1.500844 0.250715 12 6 0 -1.428514 0.829424 1.090184 13 6 0 -2.985936 -0.386808 -0.484970 14 6 0 -0.760201 -2.410734 -0.970169 15 6 0 0.517439 -1.308855 0.858060 16 6 0 -3.939332 -0.824516 0.434761 17 6 0 -3.439326 -0.162951 -1.786860 18 6 0 2.690332 -0.894830 1.030010 19 6 0 -5.271848 -1.035486 0.121268 20 6 0 -4.765958 -0.361945 -2.155275 21 6 0 -3.400507 2.371788 1.469578 22 6 0 2.418331 -1.092882 2.364964 23 6 0 -5.660435 -0.796265 -1.188870 24 6 0 3.998561 -0.576489 0.455487 25 6 0 -3.068223 3.618437 -0.172203 26 6 0 5.138445 -0.426384 1.262371 27 6 0 4.132129 -0.415055 -0.932858 28 6 0 6.369805 -0.127757 0.707100 29 6 0 5.359125 -0.116436 -1.500644 30 6 0 6.491173 0.029710 -0.683678 31 6 0 7.755685 0.335790 -1.260937 32 1 0 -1.480741 -1.969842 1.007826 33 1 0 -0.388644 1.150043 1.200335 34 1 0 -1.755786 0.368926 2.023123 35 1 0 -0.120590 -1.965618 -1.733733 36 1 0 -1.752408 -2.573149 -1.398841 37 1 0 -0.343046 -3.381663 -0.694306 38 1 0 -1.067735 1.334588 -1.263240 39 1 0 -2.718105 0.172026 -2.524644 40 1 0 -5.975930 -1.371036 0.872282 41 1 0 -5.106024 -0.185986 -3.169048 42 1 0 -3.784473 1.870418 2.347405 43 1 0 3.092530 -1.056322 3.208796 44 1 0 -3.188593 4.404088 -0.904908 45 1 0 5.064329 -0.543576 2.338973 46 1 0 3.253935 -0.528502 -1.558978 47 1 0 7.243075 -0.014436 1.340542 48 1 0 5.451178 0.005364 -2.574768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429557 0.000000 3 F 8.750369 4.687482 0.000000 4 O 4.497409 4.261804 6.304252 0.000000 5 N 4.899320 3.419950 6.053911 2.984300 0.000000 6 N 2.573576 5.382490 8.719628 3.123462 4.945224 7 N 5.805111 4.562703 6.340878 2.859875 1.361119 8 N 6.986676 4.558172 5.835486 4.799702 2.196682 9 N 9.349135 12.933744 15.822821 9.619356 11.441289 10 C 3.769684 2.880062 5.669365 1.412288 2.464675 11 C 2.837318 3.123515 6.377959 2.386868 3.823090 12 C 3.502831 2.910142 6.372390 2.406387 1.448889 13 C 4.964673 2.371753 4.139952 2.421686 2.835720 14 C 3.988524 4.115496 6.371846 2.818548 5.004360 15 C 1.755706 4.177116 7.841810 2.980595 4.315808 16 C 5.210443 1.356999 3.592797 3.735895 3.313132 17 C 6.203496 3.617737 3.615025 2.755239 3.620257 18 C 2.543043 6.291683 9.970741 4.342520 5.732891 19 C 6.533154 2.340374 2.347547 4.869867 4.340490 20 C 7.367308 4.114583 2.357882 4.143529 4.581845 21 C 5.764612 3.432285 5.731931 4.208743 1.345620 22 C 1.710319 6.014955 10.141137 5.030036 5.800865 23 C 7.481112 3.594888 1.344235 4.997602 4.859135 24 C 3.975533 7.679523 11.131324 5.174310 6.776845 25 C 6.931592 5.058852 6.175664 4.064843 2.089900 26 C 4.687706 8.734192 12.415745 6.486418 7.792510 27 C 4.985249 8.162495 11.110601 5.013246 7.062612 28 C 6.062622 10.025160 13.530546 7.443796 8.886175 29 C 6.297775 9.529583 12.338098 6.195899 8.251085 30 C 6.763660 10.391941 13.503858 7.326056 9.099899 31 C 8.182359 11.784545 14.765693 8.563918 10.370395 32 H 2.792835 2.384598 6.102685 3.303320 4.044416 33 H 3.169331 3.894444 7.417975 2.544715 2.078323 34 H 3.160646 2.315243 6.432720 3.354480 2.058573 35 H 4.442765 4.960277 6.899357 2.520301 5.199127 36 H 4.846329 3.914194 5.431730 3.124850 5.125876 37 H 3.965076 4.650885 7.071987 3.841293 5.918663 38 H 5.097350 4.559365 6.329277 0.973980 2.528250 39 H 6.397229 4.495204 4.500304 2.338829 3.879047 40 H 6.954189 2.578776 2.611535 5.840611 5.017169 41 H 8.319757 5.198038 2.599239 4.766106 5.401115 42 H 5.638377 2.993273 5.760082 4.855140 2.130662 43 H 2.443827 6.818946 11.099211 6.059480 6.589704 44 H 7.884067 6.061752 6.606168 4.668750 3.130919 45 H 4.404928 8.662919 12.625373 6.917652 7.888227 46 H 4.928064 7.580652 10.212347 4.182033 6.529614 47 H 6.755812 10.860611 14.509729 8.450590 9.722335 48 H 7.127426 10.038706 12.483552 6.421363 8.673613 6 7 8 9 10 6 N 0.000000 7 N 5.282359 0.000000 8 N 7.124849 2.269308 0.000000 9 N 7.620575 11.151371 13.295471 0.000000 10 C 3.259685 2.982021 4.402428 10.472116 0.000000 11 C 2.489934 4.477531 5.836200 10.058406 1.558271 12 C 3.661781 2.431667 3.608444 10.609214 1.545991 13 C 4.680539 3.329249 4.134887 11.886622 1.529487 14 C 2.976585 5.407569 6.876431 10.043140 2.541855 15 C 1.301405 4.944856 6.490498 8.878743 2.539501 16 C 5.548888 4.139686 4.254740 12.994398 2.566482 17 C 5.484107 3.630641 4.466530 12.256909 2.548577 18 C 1.378000 6.117281 7.906348 6.863406 4.428468 19 C 6.873126 5.025995 4.697655 14.280879 3.858731 20 C 6.819266 4.603115 4.891082 13.600101 3.841624 21 C 6.177477 2.211258 1.325411 12.734950 3.512922 22 C 2.318888 6.444515 7.936987 7.764905 4.747945 23 C 7.395669 5.195483 4.980070 14.531274 4.325143 24 C 2.452711 6.938223 8.890735 5.399671 5.567660 25 C 6.593969 1.327911 1.355660 12.343406 4.069142 26 C 3.742682 7.995472 9.863350 4.835564 6.807211 27 C 2.837533 6.983732 9.106829 4.835959 5.722607 28 C 4.879114 8.940609 10.899534 3.515361 7.935529 29 C 4.222030 8.044461 10.217258 3.514528 7.023088 30 C 5.079140 8.970163 11.070153 2.592843 8.037871 31 C 6.469273 10.143585 12.273874 1.169500 9.363677 32 H 3.324366 4.945928 5.917174 10.938253 2.137577 33 H 3.112799 2.718640 4.223295 9.657562 2.161854 34 H 4.067325 3.309079 3.924262 11.202052 2.202362 35 H 2.752404 5.346022 7.080470 9.273321 2.816399 36 H 4.023752 5.500256 6.754312 11.015312 2.759876 37 H 3.183401 6.417060 7.837819 10.016451 3.494635 38 H 3.848373 2.036463 4.123065 9.901837 1.933743 39 H 5.242537 3.559051 4.830937 11.547071 2.716300 40 H 7.614856 5.836950 5.197364 15.126195 4.719936 41 H 7.550308 5.200797 5.515224 13.995592 4.713485 42 H 6.480964 3.238609 2.156115 13.287251 3.897726 43 H 3.361952 7.264183 8.658485 7.724114 5.755612 44 H 7.321617 2.102274 2.148533 12.603818 4.910230 45 H 4.100936 8.244875 9.945552 5.638804 7.038489 46 H 2.461204 6.383665 8.545806 5.654507 5.008690 47 H 5.844823 9.812705 11.704809 3.497499 8.886500 48 H 4.853900 8.324960 10.557627 3.495706 7.400804 11 12 13 14 15 11 C 0.000000 12 C 2.545310 0.000000 13 C 2.525441 2.527032 0.000000 14 C 1.524855 3.897476 3.047226 0.000000 15 C 1.501460 2.900491 3.863616 2.487755 0.000000 16 C 3.175442 3.077222 1.395155 3.820574 4.502951 17 C 3.561834 3.647678 1.396636 3.591270 4.895374 18 C 3.667893 4.465599 5.896887 4.266716 2.218660 19 C 4.455892 4.380400 2.452285 4.841229 5.842383 20 C 4.741482 4.805299 2.441110 4.652752 6.155576 21 C 4.798726 2.532111 3.406169 5.982984 5.410304 22 C 3.907382 4.485371 6.150347 4.791964 2.435323 23 C 5.077804 5.074062 2.795724 5.163974 6.528307 24 C 4.932490 5.642037 7.050080 5.295542 3.580033 25 C 5.598304 3.472875 4.018282 6.504969 6.180341 26 C 6.160048 6.688173 8.310254 6.611800 4.721855 27 C 5.227224 6.046667 7.132198 5.283846 4.131859 28 C 7.355737 7.866177 9.434936 7.672171 5.972267 29 C 6.590936 7.326601 8.410988 6.556779 5.516092 30 C 7.549453 8.155218 9.488338 7.656387 6.313019 31 C 8.920884 9.493206 10.793826 8.952556 7.719275 32 H 1.095852 2.800964 2.645760 2.150819 2.109989 33 H 2.852140 1.093737 3.456600 4.186678 2.642785 34 H 2.733511 1.090661 2.893948 4.204461 3.056120 35 H 2.162126 4.182993 3.501750 1.090991 2.748784 36 H 2.167793 4.228197 2.671485 1.092983 3.441547 37 H 2.163265 4.700628 3.999730 1.092164 2.728885 38 H 3.222203 2.433918 2.692286 3.769338 3.741722 39 H 3.744339 3.893867 2.131736 3.594500 4.909627 40 H 5.172837 5.056530 3.427959 5.628448 6.493682 41 H 5.621718 5.718058 3.426278 5.354508 7.007266 42 H 4.941498 2.866150 3.708785 6.203287 5.552690 43 H 4.942676 5.337078 7.144221 5.843091 3.495830 44 H 6.458264 4.456062 4.813534 7.234856 7.034233 45 H 6.337541 6.752897 8.532643 6.954268 4.842826 46 H 4.582452 5.548635 6.333210 4.472447 3.733555 47 H 8.292709 8.716149 10.397299 8.667991 6.866039 48 H 7.061076 7.838439 8.700916 6.855181 6.152501 16 17 18 19 20 16 C 0.000000 17 C 2.371345 0.000000 18 C 6.656704 6.785508 0.000000 19 C 1.385058 2.785751 8.015106 0.000000 20 C 2.757820 1.391144 8.125656 2.427392 0.000000 21 C 3.402578 4.126839 6.925485 4.114532 4.741024 22 C 6.649630 7.239791 1.376703 8.011013 8.519440 23 C 2.366257 2.385792 8.641091 1.387331 1.386601 24 C 7.941794 7.779544 1.463858 9.287781 9.147618 25 C 4.568048 4.128406 7.414571 5.157624 4.760076 26 C 9.124115 9.107434 2.503335 10.490344 10.477674 27 C 8.196739 7.623635 2.482300 9.483191 8.981820 28 C 10.336244 10.121271 3.772425 11.691675 11.500142 29 C 9.524099 8.803228 3.759330 10.793185 10.149193 30 C 10.525019 9.993445 4.270584 11.838549 11.359665 31 C 11.874136 11.218449 5.693914 13.172225 12.572916 32 H 2.772155 3.861499 4.307435 4.003936 4.835617 33 H 4.134291 4.466984 3.700083 5.457710 5.719012 34 H 2.952129 4.199187 4.727719 4.236994 5.201377 35 H 4.537320 3.777094 4.084868 5.553525 4.932435 36 H 3.347006 2.967373 5.334230 4.130569 3.813542 37 H 4.554895 4.597905 4.284739 5.519311 5.551151 38 H 3.973790 2.853287 4.934813 5.020825 4.165430 39 H 3.352994 1.084756 6.559340 3.870470 2.148316 40 H 2.153565 3.868445 8.680769 1.082750 3.412975 41 H 3.841397 2.165377 8.883565 3.402253 1.083670 42 H 3.308301 4.620159 7.162767 3.951234 5.120634 43 H 7.562809 8.271628 2.221475 8.916058 9.539982 44 H 5.449460 4.658171 8.147650 5.914554 5.173642 45 H 9.207109 9.459362 2.733610 10.582852 10.810449 46 H 7.470321 6.707108 2.674828 8.704553 8.043755 47 H 11.248240 11.131774 4.647472 12.615565 12.512329 48 H 9.895840 8.926937 4.628936 11.105642 10.232339 21 22 23 24 25 21 C 0.000000 22 C 6.831145 0.000000 23 C 4.712874 8.830865 0.000000 24 C 8.029130 2.531776 9.800429 0.000000 25 C 2.088059 7.663943 5.219461 8.242017 0.000000 26 C 8.988126 3.009809 11.079765 1.404609 9.261100 27 C 8.383246 3.777854 9.803325 1.404067 8.288108 28 C 10.113758 4.392508 12.197060 2.426410 10.192326 29 C 9.578342 4.954255 11.044911 2.426774 9.313121 30 C 10.390726 5.209844 12.190120 2.806829 10.223631 31 C 11.664545 6.608752 13.463989 4.230171 11.363014 32 H 4.769535 4.220622 4.865449 5.680603 5.928020 33 H 3.261361 3.777061 6.106406 4.773183 3.893196 34 H 2.650090 4.435876 5.188530 6.038527 4.135368 35 H 6.311272 4.899705 5.688070 4.867213 6.504505 36 H 5.949492 5.809689 4.298148 6.363869 6.447615 37 H 6.865323 4.714113 5.933253 5.295336 7.529979 38 H 3.739773 5.586514 5.063492 5.680986 3.226186 39 H 4.610687 7.203557 3.373305 7.386140 4.187399 40 H 4.582390 8.530480 2.162925 10.014764 5.868607 41 H 5.564876 9.384225 2.144975 9.807305 5.254270 42 H 1.081380 6.874317 4.809956 8.375101 3.149129 43 H 7.545618 1.080709 9.799055 2.937999 8.440344 44 H 3.132624 8.505666 5.764921 8.849407 1.081015 45 H 8.994924 2.702539 11.292922 2.164362 9.474532 46 H 7.865458 4.051429 8.926066 2.148218 7.686997 47 H 10.908555 5.048826 13.172310 3.409707 11.036713 48 H 10.015440 5.899599 11.226365 3.410440 9.560691 26 27 28 29 30 26 C 0.000000 27 C 2.414918 0.000000 28 C 1.383384 2.789121 0.000000 29 C 2.789089 1.384584 2.428114 0.000000 30 C 2.413504 2.413502 1.404916 1.403683 0.000000 31 C 3.714558 3.715045 2.451267 2.450605 1.423342 32 H 6.801520 6.139049 8.069373 7.517399 8.391114 33 H 5.747841 5.238075 6.895846 6.475809 7.220563 34 H 6.981525 6.634757 8.246444 7.954525 8.686436 35 H 6.245264 4.596876 7.173606 5.788011 6.985653 36 H 7.692496 6.285085 8.739867 7.524606 8.674270 37 H 6.527557 5.374465 7.590403 6.620169 7.638333 38 H 6.927944 5.496271 7.831839 6.592902 7.692574 39 H 8.742136 7.057206 9.650085 8.146988 9.392561 40 H 11.161266 10.312386 12.409279 11.648531 12.641668 41 H 11.164426 9.507708 12.112909 10.597535 11.862486 42 H 9.277449 8.868828 10.478199 10.117334 10.870353 43 H 2.893296 4.318019 4.226257 5.310336 5.280302 44 H 9.867629 8.764582 10.700428 9.687802 10.624593 45 H 1.085495 3.404466 2.130770 3.874533 3.391306 46 H 3.394380 1.084492 3.873545 2.145932 3.399626 47 H 2.145992 3.873864 1.084754 3.410573 2.159808 48 H 3.873996 2.147676 3.410610 1.084920 2.158334 31 32 33 34 35 31 C 0.000000 32 H 9.786459 0.000000 33 H 8.546985 3.311104 0.000000 34 H 10.062516 2.564432 1.776571 0.000000 35 H 8.219228 3.060420 4.288117 4.715711 0.000000 36 H 9.944082 2.495962 4.741067 4.512832 1.773155 37 H 8.929164 2.486934 4.912036 4.842228 1.770616 38 H 8.879772 4.030827 2.562113 3.493723 3.465517 39 H 10.551021 4.312425 4.500930 4.652635 3.455741 40 H 14.000754 4.536923 6.138503 4.707602 6.436603 41 H 13.012943 5.811290 6.567355 6.204084 5.484686 42 H 12.188128 4.674318 3.656004 2.544643 6.692899 43 H 6.607685 5.156898 4.584816 5.190696 5.964860 44 H 11.681396 6.870392 4.781273 5.187373 7.118479 45 H 4.579960 6.829650 5.822350 6.888134 6.744814 46 H 4.593645 5.575221 4.868233 6.223675 3.671956 47 H 2.674532 8.946467 7.721322 9.032851 8.214733 48 H 2.673216 8.049094 7.047355 8.556467 5.969649 36 37 38 39 40 36 H 0.000000 37 H 1.770979 0.000000 38 H 3.969581 4.805402 0.000000 39 H 3.120254 4.649704 2.380422 0.000000 40 H 4.943806 6.182734 5.997602 4.953138 0.000000 41 H 4.480951 6.246812 4.717206 2.499118 4.300398 42 H 6.157023 6.977090 4.550224 5.268637 4.181566 43 H 6.855983 5.696016 6.559220 8.254977 9.369915 44 H 7.140618 8.292129 3.748101 4.555793 6.654300 45 H 8.034819 6.818741 7.355654 9.205060 11.167954 46 H 5.410147 4.671880 4.715443 6.090033 9.581821 47 H 9.745253 8.545646 8.813009 10.686418 13.296681 48 H 7.741007 6.970016 6.781090 8.171137 12.014801 41 42 43 44 45 41 H 0.000000 42 H 6.033784 0.000000 43 H 10.423563 7.523361 0.000000 44 H 5.465497 4.165586 9.283918 0.000000 45 H 11.571614 9.172171 2.215286 10.154450 0.000000 46 H 8.520479 8.399632 4.799616 8.140295 4.297880 47 H 13.147855 11.232687 4.669361 11.549246 2.454341 48 H 10.575647 10.630309 6.335615 9.837827 4.959419 46 47 48 46 H 0.000000 47 H 4.958298 0.000000 48 H 2.478855 4.305919 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935572 0.0605574 0.0594156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8624125355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000030 -0.000029 0.000071 Rot= 1.000000 -0.000023 -0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002827 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009196 -0.000012787 -0.000013059 2 9 -0.000002631 -0.000005565 -0.000001226 3 9 0.000013298 0.000003809 0.000003927 4 8 -0.000009559 0.000005250 0.000004568 5 7 0.000011361 -0.000013704 -0.000004282 6 7 0.000006532 -0.000004261 -0.000001796 7 7 0.000010913 0.000012435 0.000011025 8 7 0.000026094 0.000008826 0.000020181 9 7 -0.000001661 -0.000002581 -0.000002121 10 6 0.000013798 -0.000000484 -0.000002528 11 6 -0.000003736 0.000001914 -0.000002358 12 6 -0.000007428 0.000010030 0.000007234 13 6 -0.000004956 0.000005511 -0.000013413 14 6 0.000001799 -0.000007966 -0.000010977 15 6 0.000001101 0.000003019 0.000017493 16 6 -0.000010945 -0.000002388 0.000005876 17 6 0.000000725 0.000002541 0.000003449 18 6 -0.000016289 -0.000005674 -0.000004489 19 6 0.000017396 0.000001523 0.000007934 20 6 -0.000001323 0.000001900 0.000001787 21 6 -0.000017643 -0.000011463 0.000000216 22 6 0.000012452 0.000003709 0.000003571 23 6 -0.000017440 0.000001515 -0.000020136 24 6 0.000008581 0.000000513 0.000003663 25 6 -0.000027441 -0.000012677 -0.000010911 26 6 0.000002871 -0.000000524 0.000000408 27 6 0.000000228 0.000003100 -0.000015261 28 6 -0.000001965 -0.000002929 0.000007744 29 6 -0.000002920 0.000000962 0.000009166 30 6 0.000000145 -0.000001803 -0.000012376 31 6 0.000000333 0.000012795 0.000014080 32 1 0.000001122 -0.000000669 -0.000003015 33 1 0.000000521 -0.000003191 0.000002103 34 1 -0.000000168 -0.000003877 -0.000002221 35 1 0.000000996 0.000005119 -0.000000770 36 1 0.000001188 0.000003180 -0.000002548 37 1 -0.000001005 0.000002869 -0.000004726 38 1 -0.000001282 0.000000526 0.000000793 39 1 0.000005159 0.000005006 0.000001584 40 1 -0.000002944 -0.000002492 -0.000004064 41 1 0.000000224 0.000004449 -0.000001852 42 1 -0.000000694 -0.000004676 0.000002299 43 1 0.000000325 -0.000004653 -0.000002599 44 1 0.000001961 0.000001109 0.000005796 45 1 -0.000000662 -0.000002787 -0.000000744 46 1 0.000001186 0.000002877 0.000002693 47 1 0.000001011 -0.000001597 0.000001263 48 1 0.000000567 0.000004257 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027441 RMS 0.000007724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015792 RMS 0.000003770 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= -3.20D-08 DEPred=-4.90D-08 R= 6.54D-01 Trust test= 6.54D-01 RLast= 3.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00222 0.00461 0.00487 0.00703 Eigenvalues --- 0.00977 0.01031 0.01296 0.01461 0.01575 Eigenvalues --- 0.01680 0.01772 0.01803 0.01973 0.02032 Eigenvalues --- 0.02041 0.02108 0.02118 0.02127 0.02149 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02229 0.02236 0.02256 0.02260 0.02271 Eigenvalues --- 0.02344 0.02431 0.02461 0.02744 0.02798 Eigenvalues --- 0.03378 0.03880 0.03968 0.04948 0.04997 Eigenvalues --- 0.05417 0.05631 0.05671 0.05864 0.06283 Eigenvalues --- 0.07153 0.07553 0.08371 0.09308 0.12729 Eigenvalues --- 0.15084 0.15626 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16043 0.16133 0.16152 0.17106 Eigenvalues --- 0.17399 0.18990 0.19321 0.21960 0.22061 Eigenvalues --- 0.22555 0.22817 0.23225 0.23430 0.23913 Eigenvalues --- 0.24197 0.24330 0.24523 0.24929 0.24970 Eigenvalues --- 0.25016 0.25161 0.25882 0.26092 0.26591 Eigenvalues --- 0.27637 0.28242 0.28981 0.29983 0.30263 Eigenvalues --- 0.31346 0.32587 0.32915 0.33492 0.34358 Eigenvalues --- 0.34380 0.34519 0.34601 0.34841 0.35241 Eigenvalues --- 0.35299 0.35378 0.35401 0.35486 0.35541 Eigenvalues --- 0.35640 0.35770 0.35825 0.35934 0.36139 Eigenvalues --- 0.36799 0.39447 0.41427 0.41959 0.42249 Eigenvalues --- 0.42856 0.43017 0.44648 0.45109 0.46012 Eigenvalues --- 0.46524 0.46754 0.46939 0.47063 0.47545 Eigenvalues --- 0.47788 0.48286 0.48579 0.50812 0.51843 Eigenvalues --- 0.52198 0.52930 0.54520 0.56162 0.59433 Eigenvalues --- 0.62009 0.64515 1.22052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.78649099D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93365 0.19982 -0.26927 0.20614 -0.07033 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042467 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 -0.00001 0.00003 -0.00009 -0.00006 3.31775 R2 3.23203 0.00001 -0.00001 0.00005 0.00004 3.23207 R3 2.56436 0.00000 0.00001 -0.00001 -0.00001 2.56435 R4 2.54024 -0.00001 -0.00000 -0.00001 -0.00001 2.54022 R5 2.66884 -0.00001 -0.00001 0.00001 0.00000 2.66884 R6 1.84056 -0.00000 -0.00000 0.00000 0.00000 1.84056 R7 2.57214 0.00001 0.00000 0.00001 0.00002 2.57216 R8 2.73800 -0.00001 -0.00001 -0.00002 -0.00002 2.73798 R9 2.54285 0.00000 0.00001 -0.00001 -0.00000 2.54285 R10 2.45930 0.00000 -0.00000 0.00000 0.00000 2.45930 R11 2.60404 -0.00001 0.00001 -0.00003 -0.00002 2.60402 R12 2.50939 0.00000 -0.00000 0.00001 0.00001 2.50939 R13 2.50466 -0.00001 0.00001 -0.00002 -0.00001 2.50465 R14 2.56183 -0.00000 0.00001 -0.00002 -0.00001 2.56182 R15 2.21004 -0.00000 0.00000 -0.00001 -0.00001 2.21003 R16 2.94470 0.00001 0.00002 -0.00005 -0.00002 2.94468 R17 2.92150 -0.00000 -0.00000 -0.00000 -0.00000 2.92150 R18 2.89031 0.00000 0.00000 0.00001 0.00001 2.89032 R19 2.88156 0.00000 -0.00000 0.00002 0.00002 2.88157 R20 2.83735 0.00000 -0.00000 0.00002 0.00001 2.83736 R21 2.07086 -0.00000 -0.00001 0.00002 0.00001 2.07087 R22 2.06686 0.00000 -0.00000 0.00000 0.00000 2.06686 R23 2.06105 -0.00000 -0.00000 0.00001 0.00000 2.06105 R24 2.63646 0.00001 -0.00001 0.00002 0.00001 2.63648 R25 2.63926 -0.00001 0.00001 -0.00004 -0.00003 2.63923 R26 2.06167 -0.00000 0.00000 -0.00001 -0.00000 2.06167 R27 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61738 -0.00001 0.00000 -0.00002 -0.00001 2.61737 R30 2.62888 0.00000 -0.00001 0.00002 0.00001 2.62889 R31 2.04989 0.00000 -0.00000 0.00001 0.00001 2.04990 R32 2.60159 0.00000 -0.00000 0.00001 0.00001 2.60160 R33 2.76629 0.00001 -0.00001 0.00003 0.00002 2.76631 R34 2.62168 0.00001 -0.00000 0.00002 0.00002 2.62169 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R36 2.62030 -0.00000 0.00001 -0.00002 -0.00001 2.62028 R37 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R38 2.04351 0.00000 -0.00000 0.00001 0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 -0.00001 -0.00000 2.65433 R41 2.65330 0.00001 0.00000 0.00001 0.00001 2.65331 R42 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00001 -0.00001 2.61421 R44 2.05129 -0.00000 -0.00000 0.00001 0.00000 2.05129 R45 2.61648 -0.00000 -0.00000 -0.00000 -0.00001 2.61648 R46 2.04939 -0.00000 0.00000 -0.00001 -0.00000 2.04939 R47 2.65491 0.00000 0.00000 0.00000 0.00001 2.65491 R48 2.04989 0.00000 -0.00000 0.00001 0.00001 2.04989 R49 2.65258 -0.00000 0.00000 -0.00001 -0.00001 2.65257 R50 2.05020 0.00000 -0.00000 0.00001 0.00001 2.05021 R51 2.68973 -0.00000 -0.00001 0.00001 0.00000 2.68973 A1 1.55799 0.00000 -0.00000 0.00001 0.00000 1.55800 A2 1.86440 0.00000 0.00002 -0.00002 0.00000 1.86440 A3 2.09117 0.00001 -0.00002 0.00003 0.00002 2.09118 A4 1.91216 0.00000 -0.00001 0.00002 0.00001 1.91217 A5 2.26732 -0.00001 0.00001 -0.00007 -0.00005 2.26726 A6 1.95066 0.00000 -0.00000 -0.00000 -0.00000 1.95066 A7 1.78027 -0.00000 0.00001 -0.00002 -0.00001 1.78025 A8 1.78545 0.00001 0.00000 0.00001 0.00002 1.78546 A9 1.86454 0.00000 -0.00000 0.00006 0.00006 1.86460 A10 1.89863 -0.00000 -0.00001 0.00003 0.00002 1.89864 A11 1.93297 -0.00001 -0.00001 -0.00003 -0.00004 1.93293 A12 1.92260 0.00000 0.00000 0.00001 0.00001 1.92261 A13 1.91540 0.00000 0.00001 0.00001 0.00001 1.91541 A14 1.92865 -0.00000 0.00002 -0.00007 -0.00006 1.92860 A15 1.93835 -0.00000 0.00001 -0.00001 -0.00000 1.93834 A16 1.95789 0.00000 0.00000 0.00002 0.00002 1.95792 A17 1.84967 -0.00000 -0.00000 -0.00000 -0.00001 1.84967 A18 1.92993 -0.00000 -0.00001 0.00002 0.00001 1.92994 A19 1.90617 0.00000 0.00000 -0.00000 -0.00000 1.90617 A20 1.87853 -0.00000 -0.00000 -0.00002 -0.00002 1.87851 A21 1.93249 -0.00001 -0.00001 -0.00003 -0.00004 1.93245 A22 1.89975 0.00001 -0.00003 0.00008 0.00005 1.89980 A23 1.87574 0.00000 0.00004 -0.00005 -0.00002 1.87572 A24 1.89811 0.00000 -0.00002 0.00004 0.00002 1.89814 A25 1.95716 0.00000 0.00003 -0.00005 -0.00003 1.95713 A26 1.89960 -0.00000 -0.00001 0.00002 0.00002 1.89962 A27 2.14025 0.00001 0.00002 -0.00003 -0.00001 2.14024 A28 2.11320 -0.00001 -0.00001 -0.00000 -0.00001 2.11319 A29 2.02969 0.00000 -0.00001 0.00003 0.00002 2.02971 A30 1.92671 -0.00000 0.00001 -0.00004 -0.00003 1.92668 A31 1.93250 -0.00000 0.00000 -0.00001 -0.00001 1.93248 A32 1.92707 -0.00000 -0.00000 0.00001 0.00001 1.92707 A33 1.89478 0.00000 -0.00000 0.00001 0.00001 1.89478 A34 1.89184 0.00000 -0.00000 0.00002 0.00002 1.89186 A35 1.88988 0.00000 -0.00000 0.00001 0.00001 1.88989 A36 1.98691 0.00000 -0.00000 0.00002 0.00001 1.98692 A37 2.11142 0.00001 -0.00002 0.00002 0.00000 2.11143 A38 2.18485 -0.00001 0.00003 -0.00004 -0.00001 2.18483 A39 2.07742 0.00001 -0.00000 0.00001 0.00001 2.07743 A40 2.04531 -0.00000 -0.00001 0.00003 0.00002 2.04532 A41 2.16038 -0.00001 0.00001 -0.00004 -0.00003 2.16035 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05744 -0.00001 0.00000 -0.00003 -0.00003 2.05741 A44 2.09219 0.00000 -0.00000 0.00003 0.00002 2.09222 A45 2.00119 0.00000 -0.00000 0.00001 0.00001 2.00120 A46 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A47 2.19990 -0.00000 -0.00000 -0.00001 -0.00001 2.19990 A48 2.04536 0.00000 -0.00000 0.00002 0.00001 2.04538 A49 2.11276 0.00000 -0.00000 0.00001 0.00000 2.11276 A50 2.12507 -0.00000 0.00001 -0.00002 -0.00002 2.12505 A51 2.06622 -0.00000 0.00000 -0.00001 -0.00001 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09489 0.00000 -0.00000 0.00001 0.00001 2.09490 A54 1.93123 -0.00000 0.00000 -0.00002 -0.00001 1.93121 A55 2.13638 0.00000 -0.00002 0.00004 0.00002 2.13641 A56 2.21552 0.00000 0.00001 -0.00002 -0.00001 2.21551 A57 1.92799 -0.00000 0.00001 -0.00003 -0.00002 1.92797 A58 2.10405 0.00000 -0.00001 0.00004 0.00002 2.10407 A59 2.25108 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06810 -0.00000 0.00001 -0.00002 -0.00002 2.06808 A61 2.08391 0.00000 -0.00001 0.00002 0.00002 2.08393 A62 2.13117 -0.00000 -0.00000 0.00000 0.00000 2.13117 A63 2.12121 -0.00000 -0.00000 -0.00001 -0.00001 2.12120 A64 2.09220 -0.00000 -0.00000 0.00001 0.00000 2.09220 A65 2.06978 0.00000 0.00000 -0.00000 0.00000 2.06978 A66 2.01542 -0.00000 -0.00001 0.00000 -0.00000 2.01542 A67 2.11549 -0.00000 0.00001 -0.00002 -0.00001 2.11548 A68 2.15224 0.00000 0.00000 0.00001 0.00001 2.15225 A69 2.11162 -0.00000 -0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00001 -0.00000 2.09763 A71 2.07394 0.00000 -0.00000 0.00000 0.00000 2.07394 A72 2.11132 -0.00000 0.00000 -0.00002 -0.00001 2.11131 A73 2.07352 -0.00000 0.00000 -0.00001 -0.00000 2.07352 A74 2.09835 0.00000 -0.00001 0.00002 0.00002 2.09836 A75 2.09259 -0.00000 -0.00001 0.00001 0.00000 2.09259 A76 2.09987 0.00000 -0.00000 0.00001 0.00000 2.09988 A77 2.09072 0.00000 0.00001 -0.00002 -0.00001 2.09072 A78 2.09264 0.00000 -0.00001 0.00003 0.00002 2.09265 A79 2.10064 -0.00000 0.00000 -0.00001 -0.00001 2.10063 A80 2.08991 -0.00000 0.00001 -0.00002 -0.00001 2.08990 A81 2.08842 0.00000 0.00001 -0.00002 -0.00001 2.08841 A82 2.09709 -0.00000 -0.00001 0.00001 0.00000 2.09710 A83 2.09767 0.00000 -0.00001 0.00001 0.00001 2.09768 A84 3.14208 0.00001 -0.00000 0.00012 0.00012 3.14220 A85 3.14201 0.00001 0.00020 0.00004 0.00024 3.14225 D1 0.00793 0.00000 -0.00001 0.00020 0.00020 0.00812 D2 -3.12965 0.00000 0.00001 0.00009 0.00010 -3.12955 D3 -0.00642 -0.00000 0.00003 -0.00021 -0.00018 -0.00660 D4 -3.13637 -0.00000 0.00008 -0.00007 0.00001 -3.13635 D5 -2.87975 -0.00000 0.00016 -0.00024 -0.00008 -2.87983 D6 -0.80471 0.00000 0.00015 -0.00018 -0.00003 -0.80473 D7 1.31822 -0.00000 0.00016 -0.00027 -0.00011 1.31810 D8 3.00439 -0.00001 -0.00010 -0.00007 -0.00017 3.00422 D9 0.01592 -0.00000 -0.00004 0.00004 0.00000 0.01592 D10 -1.03746 0.00000 -0.00012 0.00011 -0.00001 -1.03747 D11 1.04814 -0.00000 -0.00017 0.00019 0.00003 1.04817 D12 3.10275 0.00000 -0.00017 0.00023 0.00006 3.10281 D13 1.91566 0.00000 -0.00020 -0.00002 -0.00022 1.91544 D14 -2.28192 -0.00000 -0.00025 0.00007 -0.00018 -2.28210 D15 -0.22731 0.00000 -0.00026 0.00011 -0.00015 -0.22746 D16 -0.02255 -0.00000 0.00002 -0.00024 -0.00022 -0.02277 D17 3.12912 0.00000 0.00004 -0.00006 -0.00002 3.12910 D18 -2.99076 -0.00001 0.00010 -0.00013 -0.00003 -2.99079 D19 0.16091 0.00000 0.00012 0.00005 0.00017 0.16108 D20 -0.00700 -0.00000 -0.00002 -0.00014 -0.00015 -0.00715 D21 3.13038 -0.00000 -0.00003 -0.00001 -0.00005 3.13033 D22 0.00191 0.00000 0.00004 -0.00003 0.00001 0.00192 D23 3.13946 0.00000 0.00001 -0.00001 0.00001 3.13946 D24 -0.00477 0.00001 0.00004 0.00018 0.00022 -0.00455 D25 3.12843 -0.00000 -0.00000 -0.00007 -0.00008 3.12835 D26 0.01806 0.00001 0.00001 0.00032 0.00033 0.01839 D27 -3.13418 0.00000 -0.00001 0.00013 0.00012 -3.13406 D28 -0.00809 -0.00002 -0.00003 -0.00032 -0.00035 -0.00843 D29 -3.14109 -0.00000 0.00002 -0.00006 -0.00004 -3.14113 D30 -0.95129 0.00000 0.00006 0.00004 0.00010 -0.95118 D31 1.21835 0.00000 0.00006 0.00007 0.00013 1.21847 D32 -3.01944 0.00000 0.00006 0.00005 0.00011 -3.01933 D33 -3.01068 0.00000 0.00007 -0.00003 0.00004 -3.01063 D34 -0.84104 -0.00000 0.00007 -0.00001 0.00007 -0.84098 D35 1.20435 -0.00000 0.00007 -0.00002 0.00005 1.20440 D36 1.14526 -0.00000 0.00005 0.00005 0.00010 1.14536 D37 -2.96830 -0.00000 0.00004 0.00008 0.00012 -2.96817 D38 -0.92290 -0.00000 0.00004 0.00006 0.00011 -0.92280 D39 1.28102 -0.00000 -0.00002 0.00003 0.00001 1.28103 D40 -0.80557 -0.00000 0.00003 -0.00007 -0.00004 -0.80561 D41 -2.90723 -0.00000 0.00004 -0.00010 -0.00006 -2.90729 D42 -2.96391 0.00000 -0.00003 0.00013 0.00010 -2.96381 D43 1.23269 0.00000 0.00002 0.00002 0.00005 1.23273 D44 -0.86898 0.00000 0.00003 0.00000 0.00003 -0.86895 D45 -0.84453 0.00001 -0.00001 0.00009 0.00008 -0.84445 D46 -2.93112 0.00000 0.00004 -0.00001 0.00003 -2.93109 D47 1.25040 0.00000 0.00005 -0.00004 0.00001 1.25041 D48 -3.05540 0.00000 -0.00001 0.00006 0.00004 -3.05536 D49 0.07506 0.00000 -0.00000 -0.00005 -0.00005 0.07501 D50 1.17341 -0.00000 -0.00000 -0.00001 -0.00002 1.17339 D51 -1.97932 -0.00000 0.00000 -0.00011 -0.00011 -1.97943 D52 -0.95023 -0.00000 -0.00002 0.00003 0.00000 -0.95023 D53 2.18023 -0.00000 -0.00001 -0.00008 -0.00009 2.18014 D54 1.11684 0.00000 0.00007 0.00001 0.00008 1.11692 D55 -0.98191 0.00000 0.00007 0.00003 0.00010 -0.98181 D56 -3.07477 0.00000 0.00007 0.00002 0.00009 -3.07468 D57 -1.06857 -0.00000 0.00007 -0.00002 0.00005 -1.06852 D58 3.11587 -0.00000 0.00006 0.00001 0.00007 3.11594 D59 1.02301 -0.00000 0.00007 -0.00001 0.00006 1.02307 D60 -3.13260 0.00000 0.00007 0.00000 0.00007 -3.13253 D61 1.05183 0.00000 0.00007 0.00002 0.00009 1.05192 D62 -1.04103 0.00000 0.00007 0.00001 0.00008 -1.04095 D63 1.78003 0.00000 0.00021 0.00001 0.00021 1.78025 D64 -1.35707 -0.00000 0.00023 -0.00012 0.00010 -1.35696 D65 -2.32885 0.00000 0.00021 0.00002 0.00023 -2.32862 D66 0.81723 -0.00000 0.00023 -0.00011 0.00012 0.81735 D67 -0.24803 0.00000 0.00021 0.00001 0.00022 -0.24781 D68 2.89806 -0.00000 0.00022 -0.00012 0.00011 2.89817 D69 -0.00027 -0.00000 0.00005 -0.00016 -0.00011 -0.00038 D70 3.12796 -0.00000 0.00003 -0.00012 -0.00009 3.12787 D71 -3.13123 -0.00000 0.00004 -0.00006 -0.00002 -3.13125 D72 -0.00300 0.00000 0.00002 -0.00002 -0.00000 -0.00300 D73 -3.13059 0.00000 -0.00002 0.00011 0.00008 -3.13051 D74 0.01697 0.00000 -0.00002 0.00010 0.00007 0.01704 D75 0.00055 -0.00000 -0.00002 0.00001 -0.00001 0.00054 D76 -3.13508 -0.00000 -0.00002 0.00000 -0.00001 -3.13510 D77 3.13211 0.00000 -0.00003 0.00005 0.00002 3.13213 D78 -0.00730 0.00000 -0.00002 0.00003 0.00001 -0.00730 D79 0.00364 0.00000 -0.00001 0.00001 0.00000 0.00365 D80 -3.13577 -0.00000 0.00000 -0.00001 -0.00001 -3.13578 D81 0.00105 0.00000 -0.00000 0.00002 0.00002 0.00107 D82 -3.14036 0.00000 0.00001 -0.00001 -0.00000 -3.14036 D83 3.13656 0.00000 -0.00000 0.00002 0.00002 3.13659 D84 -0.00485 0.00000 0.00001 -0.00001 0.00000 -0.00484 D85 0.00408 0.00000 -0.00005 0.00018 0.00014 0.00422 D86 3.13277 -0.00000 -0.00010 0.00003 -0.00008 3.13270 D87 -3.13314 0.00000 -0.00002 0.00016 0.00014 -3.13300 D88 -0.00445 -0.00000 -0.00007 -0.00000 -0.00007 -0.00453 D89 3.13426 -0.00000 -0.00058 -0.00012 -0.00069 3.13357 D90 -0.00773 -0.00000 -0.00057 -0.00012 -0.00069 -0.00842 D91 -0.01188 -0.00000 -0.00061 -0.00009 -0.00069 -0.01257 D92 3.12931 -0.00000 -0.00060 -0.00009 -0.00069 3.12862 D93 3.14123 0.00000 -0.00001 0.00002 0.00001 3.14124 D94 -0.00185 0.00000 -0.00001 0.00002 0.00001 -0.00185 D95 -0.00256 0.00000 -0.00002 0.00004 0.00003 -0.00253 D96 3.13754 0.00000 -0.00002 0.00004 0.00002 3.13756 D97 3.13971 -0.00000 0.00001 -0.00003 -0.00002 3.13969 D98 -0.00038 -0.00000 0.00002 -0.00003 -0.00002 -0.00039 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00001 -0.00207 D100 3.14104 -0.00000 0.00001 -0.00000 0.00000 3.14104 D101 3.13960 -0.00000 -0.00004 -0.00001 -0.00004 3.13956 D102 -0.00257 -0.00000 -0.00009 -0.00001 -0.00010 -0.00267 D103 -0.00160 -0.00000 -0.00004 -0.00001 -0.00005 -0.00164 D104 3.13942 -0.00000 -0.00009 -0.00001 -0.00010 3.13932 D105 -3.13932 0.00000 0.00003 0.00001 0.00004 -3.13928 D106 0.00220 0.00000 0.00002 0.00001 0.00003 0.00223 D107 0.00188 0.00000 0.00004 0.00000 0.00004 0.00192 D108 -3.13978 0.00000 0.00003 0.00001 0.00003 -3.13975 D109 0.00020 0.00000 0.00002 0.00001 0.00002 0.00022 D110 -3.14137 -0.00000 -0.00001 0.00000 -0.00001 -3.14138 D111 -3.14082 0.00000 0.00007 0.00001 0.00008 -3.14075 D112 0.00079 0.00000 0.00004 0.00001 0.00005 0.00084 D113 -0.00076 -0.00000 -0.00001 0.00000 -0.00001 -0.00077 D114 3.14070 -0.00000 -0.00001 -0.00001 -0.00002 3.14068 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D117 0.00095 -0.00000 0.00001 -0.00000 0.00001 0.00096 D118 -3.14059 -0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D119 -3.14067 -0.00000 0.00004 0.00000 0.00004 -3.14063 D120 0.00098 -0.00000 0.00002 0.00000 0.00002 0.00100 D121 -0.00067 0.00000 -0.00001 -0.00000 -0.00001 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D123 3.14105 0.00000 -0.00001 0.00001 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00057 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002542 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-1.807599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762171 -1.455922 2.590266 2 9 0 -3.561454 -1.047712 1.718926 3 9 0 -6.947916 -0.992413 -1.521639 4 8 0 -0.807779 0.398477 -1.194630 5 7 0 -2.257090 1.996736 0.867161 6 7 0 1.600890 -1.023216 0.195996 7 7 0 -2.030597 2.790863 -0.214843 8 7 0 -3.938650 3.409977 0.846185 9 7 0 8.794579 0.586867 -1.735706 10 6 0 -1.523892 -0.145739 -0.105788 11 6 0 -0.842181 -1.500902 0.250544 12 6 0 -1.428370 0.829359 1.090098 13 6 0 -2.985906 -0.386747 -0.484965 14 6 0 -0.760187 -2.410737 -0.970392 15 6 0 0.517468 -1.309011 0.857944 16 6 0 -3.939249 -0.824422 0.434850 17 6 0 -3.439396 -0.162724 -1.786777 18 6 0 2.690340 -0.894956 1.029965 19 6 0 -5.271814 -1.035197 0.121466 20 6 0 -4.766093 -0.361534 -2.155083 21 6 0 -3.400535 2.371428 1.469517 22 6 0 2.418336 -1.093183 2.364895 23 6 0 -5.660515 -0.795818 -1.188620 24 6 0 3.998578 -0.576503 0.455496 25 6 0 -3.068463 3.618135 -0.172268 26 6 0 5.138278 -0.425661 1.262500 27 6 0 4.132329 -0.415710 -0.932911 28 6 0 6.369650 -0.126992 0.707291 29 6 0 5.359344 -0.117048 -1.500624 30 6 0 6.491219 0.029804 -0.683549 31 6 0 7.755748 0.335937 -1.260745 32 1 0 -1.480737 -1.969920 1.007625 33 1 0 -0.388500 1.149990 1.200220 34 1 0 -1.755613 0.368814 2.023026 35 1 0 -0.120488 -1.965612 -1.733875 36 1 0 -1.752389 -2.573012 -1.399130 37 1 0 -0.343149 -3.381725 -0.694568 38 1 0 -1.067819 1.334580 -1.263384 39 1 0 -2.718188 0.172244 -2.524583 40 1 0 -5.975869 -1.370734 0.872513 41 1 0 -5.106241 -0.185443 -3.168805 42 1 0 -3.784446 1.869985 2.347330 43 1 0 3.092543 -1.056770 3.208725 44 1 0 -3.188937 4.403798 -0.904944 45 1 0 5.063992 -0.542257 2.339157 46 1 0 3.254267 -0.529698 -1.559114 47 1 0 7.242782 -0.013091 1.340824 48 1 0 5.451552 0.004235 -2.574799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429402 0.000000 3 F 8.750316 4.687477 0.000000 4 O 4.497663 4.261806 6.304188 0.000000 5 N 4.899579 3.419872 6.053529 2.984278 0.000000 6 N 2.573560 5.382352 8.719707 3.123578 4.945158 7 N 5.805460 4.562635 6.340419 2.859856 1.361128 8 N 6.986882 4.557954 5.834664 4.799626 2.196665 9 N 9.349150 12.933595 15.822960 9.619435 11.441243 10 C 3.769797 2.880069 5.669350 1.412291 2.464632 11 C 2.837299 3.123455 6.378024 2.386913 3.823042 12 C 3.503068 2.910132 6.372237 2.406403 1.448878 13 C 4.964701 2.371764 4.139933 2.421660 2.835561 14 C 3.988425 4.115503 6.372087 2.818551 5.004311 15 C 1.755677 4.176980 7.841849 2.980747 4.315810 16 C 5.210370 1.356997 3.592791 3.735878 3.312926 17 C 6.203550 3.617742 3.615022 2.755176 3.620014 18 C 2.543041 6.291496 9.970765 4.342652 5.732840 19 C 6.533066 2.340378 2.347539 4.869819 4.340189 20 C 7.367342 4.114601 2.357882 4.143469 4.581538 21 C 5.764790 3.431999 5.731174 4.208634 1.345620 22 C 1.710338 6.014751 10.141103 5.030218 5.800898 23 C 7.481083 3.594904 1.344229 4.997542 4.858795 24 C 3.975544 7.679347 11.131386 5.174415 6.776755 25 C 6.931912 5.058634 6.174796 4.064740 2.089898 26 C 4.687720 8.733877 12.415664 6.486315 7.792033 27 C 4.985257 8.162473 11.110851 5.013588 7.062920 28 C 6.062629 10.024866 13.530507 7.443716 8.885743 29 C 6.297775 9.529548 12.338369 6.196194 8.251338 30 C 6.763670 10.391783 13.503986 7.326151 9.099804 31 C 8.182369 11.784395 14.765849 8.564011 10.370302 32 H 2.792773 2.384492 6.102683 3.303347 4.044356 33 H 3.169708 3.894430 7.417839 2.544773 2.078350 34 H 3.160800 2.315185 6.432541 3.354486 2.058551 35 H 4.442642 4.960304 6.899705 2.520332 5.199102 36 H 4.846254 3.914272 5.432016 3.124717 5.125758 37 H 3.964919 4.650812 7.072185 3.841337 5.918615 38 H 5.097684 4.559353 6.329070 0.973980 2.528248 39 H 6.397304 4.495193 4.500324 2.338722 3.878828 40 H 6.954071 2.578790 2.611507 5.840577 5.016891 41 H 8.319813 5.198057 2.599254 4.766037 5.400796 42 H 5.638475 2.992920 5.759320 4.855034 2.130676 43 H 2.443859 6.818743 11.099157 6.059685 6.589794 44 H 7.884419 6.061553 6.605249 4.668664 3.130918 45 H 4.404941 8.662475 12.625146 6.917393 7.887427 46 H 4.928062 7.580761 10.212739 4.182652 6.530294 47 H 6.755826 10.860244 14.509606 8.450411 9.721694 48 H 7.127429 10.038772 12.483959 6.421800 8.674118 6 7 8 9 10 6 N 0.000000 7 N 5.282394 0.000000 8 N 7.124778 2.269306 0.000000 9 N 7.620564 11.151460 13.295534 0.000000 10 C 3.259647 2.981992 4.402321 10.472066 0.000000 11 C 2.489931 4.477517 5.836064 10.058385 1.558258 12 C 3.661676 2.431675 3.608406 10.609083 1.545990 13 C 4.680545 3.329082 4.134585 11.886635 1.529492 14 C 2.976636 5.407535 6.876285 10.043151 2.541849 15 C 1.301406 4.944944 6.490452 8.878736 2.539513 16 C 5.548847 4.139485 4.254331 12.994361 2.566486 17 C 5.484189 3.630340 4.466088 12.257024 2.548562 18 C 1.377990 6.117357 7.906310 6.863415 4.428432 19 C 6.873118 5.025667 4.697033 14.280882 3.858717 20 C 6.819375 4.602725 4.890457 13.600263 3.841620 21 C 6.177355 2.211272 1.325404 12.734948 3.512764 22 C 2.318887 6.444678 7.937015 7.764919 4.747956 23 C 7.395734 5.195077 4.979354 14.531375 4.325134 24 C 2.452712 6.938260 8.890684 5.399669 5.567608 25 C 6.593983 1.327915 1.355655 12.343609 4.069013 26 C 3.742675 7.995082 9.862863 4.835596 6.806987 27 C 2.837548 6.984224 9.107237 4.835929 5.722748 28 C 4.879109 8.940266 10.899105 3.515410 7.935329 29 C 4.222042 8.044900 10.217638 3.514484 7.023199 30 C 5.079150 8.970199 11.070132 2.592840 8.037824 31 C 6.469286 10.143625 12.273868 1.169497 9.363634 32 H 3.324367 4.945890 5.916984 10.938242 2.137566 33 H 3.112709 2.718704 4.223323 9.657416 2.161871 34 H 4.067173 3.309077 3.924192 11.201882 2.202342 35 H 2.752391 5.346029 7.080398 9.273272 2.816406 36 H 4.023777 5.500099 6.754061 11.015292 2.759818 37 H 3.183545 6.417044 7.837650 10.016575 3.494627 38 H 3.848507 2.036452 4.123011 9.901972 1.933747 39 H 5.242625 3.558770 4.830581 11.547209 2.716252 40 H 7.614835 5.836643 5.196744 15.126174 4.719935 41 H 7.550455 5.200373 5.514568 13.995822 4.713479 42 H 6.480794 3.238631 2.156106 13.287191 3.897568 43 H 3.361946 7.264410 8.658585 7.724128 5.755644 44 H 7.321680 2.102273 2.148535 12.604117 4.910124 45 H 4.100918 8.244137 9.944681 5.638857 7.038124 46 H 2.461225 6.384589 8.546611 5.654463 5.009030 47 H 5.844821 9.812126 11.704123 3.497579 8.886217 48 H 4.853922 8.325698 10.558319 3.495621 7.401035 11 12 13 14 15 11 C 0.000000 12 C 2.545306 0.000000 13 C 2.525445 2.526986 0.000000 14 C 1.524863 3.897474 3.047293 0.000000 15 C 1.501467 2.900483 3.863626 2.487773 0.000000 16 C 3.175440 3.077150 1.395163 3.820671 4.502905 17 C 3.561871 3.647584 1.396623 3.591407 4.895436 18 C 3.667884 4.465496 5.896869 4.266750 2.218650 19 C 4.455916 4.380283 2.452268 4.841388 5.842358 20 C 4.741549 4.805187 2.441106 4.652957 6.155653 21 C 4.798543 2.532069 3.405796 5.982783 5.410212 22 C 3.907389 4.485357 6.150332 4.791983 2.435320 23 C 5.077862 5.073934 2.795712 5.164184 6.528343 24 C 4.932491 5.641890 7.050070 5.295603 3.580036 25 C 5.598182 3.472858 4.017919 6.504801 6.180372 26 C 6.160040 6.687725 8.310085 6.611976 4.721849 27 C 5.227233 6.046829 7.132375 5.283773 4.131873 28 C 7.355729 7.865765 9.434796 7.672333 5.972261 29 C 6.590946 7.326704 8.411154 6.556739 5.516103 30 C 7.549460 8.155060 9.488353 7.656462 6.313029 31 C 8.920895 9.493047 10.793852 8.952635 7.719288 32 H 1.095857 2.800983 2.645713 2.150828 2.109982 33 H 2.852181 1.093737 3.456577 4.186702 2.642841 34 H 2.733475 1.090662 2.893874 4.204441 3.056044 35 H 2.162109 4.182970 3.501887 1.090989 2.748753 36 H 2.167792 4.228164 2.671520 1.092984 3.441560 37 H 2.163276 4.700634 3.999749 1.092162 2.728937 38 H 3.222243 2.433952 2.692204 3.769334 3.741890 39 H 3.744349 3.893758 2.131710 3.594589 4.909692 40 H 5.172865 5.056431 3.427952 5.628609 6.493646 41 H 5.621796 5.717938 3.426273 5.354730 7.007369 42 H 4.941286 2.866117 3.708422 6.203063 5.552544 43 H 4.942685 5.337107 7.144215 5.843096 3.495827 44 H 6.458165 4.456052 4.813203 7.234707 7.034301 45 H 6.337522 6.752203 8.532333 6.954523 4.842807 46 H 4.582466 5.549095 6.333561 4.472219 3.733574 47 H 8.292703 8.715587 10.397076 8.668215 6.866035 48 H 7.061096 7.838726 8.701205 6.855065 6.152522 16 17 18 19 20 16 C 0.000000 17 C 2.371354 0.000000 18 C 6.656619 6.785563 0.000000 19 C 1.385051 2.785741 8.015044 0.000000 20 C 2.757841 1.391150 8.125729 2.427396 0.000000 21 C 3.402089 4.126365 6.925405 4.113882 4.740417 22 C 6.649526 7.239832 1.376706 8.010914 8.519480 23 C 2.366269 2.385785 8.641107 1.387341 1.386595 24 C 7.941724 7.779618 1.463869 9.287741 9.147720 25 C 4.567622 4.127848 7.414659 5.156989 4.759335 26 C 9.123897 9.107344 2.503340 10.490162 10.477621 27 C 8.196840 7.623917 2.482315 9.483321 8.982124 28 C 10.336054 10.121217 3.772427 11.691523 11.500129 29 C 9.524194 8.803511 3.759336 10.793317 10.149511 30 C 10.524978 9.993563 4.270596 11.838548 11.359825 31 C 11.874107 11.218584 5.693927 13.172239 12.573099 32 H 2.772096 3.861475 4.307427 4.003904 4.835617 33 H 4.134236 4.466916 3.700006 5.457610 5.718923 34 H 2.952013 4.199078 4.727556 4.236844 5.201249 35 H 4.537467 3.777347 4.084834 5.553748 4.932761 36 H 3.347148 2.967449 5.334250 4.130791 3.813727 37 H 4.554922 4.598003 4.284867 5.519405 5.551314 38 H 3.973713 2.853111 4.934981 5.020680 4.165232 39 H 3.352995 1.084759 6.559413 3.870464 2.148340 40 H 2.153562 3.868437 8.680687 1.082751 3.412972 41 H 3.841419 2.165385 8.883679 3.402261 1.083671 42 H 3.307774 4.619719 7.162626 3.950546 5.120061 43 H 7.562702 8.271673 2.221474 8.915946 9.540018 44 H 5.449064 4.657626 8.147795 5.913929 5.172877 45 H 9.206755 9.459122 2.733606 10.582534 10.810246 46 H 7.470570 6.707580 2.674838 8.704822 8.044230 47 H 11.247971 11.131631 4.647477 12.615334 12.512228 48 H 9.896049 8.927363 4.628947 11.105892 10.232801 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712181 8.830840 0.000000 24 C 8.029035 2.531783 9.800474 0.000000 25 C 2.088063 7.664116 5.218686 8.242096 0.000000 26 C 8.987652 3.009808 11.079663 1.404608 9.260747 27 C 8.383546 3.777865 9.803554 1.404072 8.288660 28 C 10.113338 4.392500 12.196994 2.426406 10.192034 29 C 9.578609 4.954252 11.045152 2.426766 9.313649 30 C 10.390654 5.209845 12.190217 2.806830 10.223749 31 C 11.664485 6.608753 13.464108 4.230173 11.363149 32 H 4.769306 4.220618 4.865445 5.680611 5.927848 33 H 3.261409 3.777118 6.106298 4.773032 3.893285 34 H 2.650020 4.435782 5.188381 6.038335 4.135332 35 H 6.311129 4.899661 5.688376 4.867204 6.504414 36 H 5.949203 5.809710 4.298393 6.363907 6.447290 37 H 6.865103 4.714185 5.933412 5.295518 7.529818 38 H 3.739701 5.586745 5.063304 5.681124 3.226102 39 H 4.610297 7.203623 3.373311 7.386233 4.186913 40 H 4.581761 8.530353 2.162925 10.014703 5.867997 41 H 5.564267 9.384301 2.144974 9.807457 5.253474 42 H 1.081383 6.874241 4.809270 8.374951 3.149132 43 H 7.545690 1.080707 9.799018 2.937996 8.440606 44 H 3.132629 8.505890 5.764129 8.849552 1.081016 45 H 8.994112 2.702531 11.292677 2.164361 9.473802 46 H 7.866100 4.051438 8.926446 2.148219 7.687963 47 H 10.907919 5.048822 13.172161 3.409707 11.036168 48 H 10.015964 5.899602 11.226737 3.410437 9.561542 26 27 28 29 30 26 C 0.000000 27 C 2.414924 0.000000 28 C 1.383379 2.789126 0.000000 29 C 2.789080 1.384581 2.428107 0.000000 30 C 2.413504 2.413509 1.404919 1.403680 0.000000 31 C 3.714558 3.715052 2.451272 2.450610 1.423343 32 H 6.801548 6.139035 8.069396 7.517390 8.391129 33 H 5.747332 5.238278 6.895378 6.475929 7.220382 34 H 6.981069 6.634825 8.246022 7.954545 8.686237 35 H 6.245345 4.596759 7.173681 5.787932 6.985667 36 H 7.692639 6.285000 8.739997 7.524548 8.674318 37 H 6.527976 5.374380 7.590795 6.620142 7.638536 38 H 6.927783 5.496751 7.831711 6.593325 7.692705 39 H 8.742056 7.057528 9.650044 8.147314 9.392703 40 H 11.161071 10.312482 12.409110 11.648629 12.641642 41 H 11.164423 9.508072 12.112952 10.597924 11.862711 42 H 9.276953 8.869031 10.477753 10.117508 10.870225 43 H 2.893289 4.318015 4.226238 5.310314 5.280287 44 H 9.867320 8.765237 10.700184 9.688447 10.624794 45 H 1.085497 3.404473 2.130769 3.874526 3.391309 46 H 3.394381 1.084489 3.873547 2.145938 3.399634 47 H 2.145993 3.873873 1.084757 3.410568 2.159808 48 H 3.873991 2.147673 3.410606 1.084925 2.158330 31 32 33 34 35 31 C 0.000000 32 H 9.786477 0.000000 33 H 8.546800 3.311180 0.000000 34 H 10.062317 2.564424 1.776582 0.000000 35 H 8.219250 3.060411 4.288090 4.715663 0.000000 36 H 9.944135 2.495994 4.741050 4.512815 1.773158 37 H 8.929373 2.486917 4.912098 4.842201 1.770625 38 H 8.879900 4.030844 2.562204 3.493745 3.465554 39 H 10.551181 4.312383 4.500843 4.652519 3.455965 40 H 14.000743 4.536903 6.138414 4.707469 6.436818 41 H 13.013197 5.811300 6.567256 6.203952 5.485049 42 H 12.188010 4.674051 3.656051 2.544573 6.692729 43 H 6.607668 5.156895 4.584925 5.190644 5.964801 44 H 11.681619 6.870236 4.781363 5.187342 7.118419 45 H 4.579964 6.829690 5.821558 6.887452 6.744951 46 H 4.593656 5.575182 4.868780 6.223982 3.671698 47 H 2.674531 8.946507 7.720685 9.032296 8.214856 48 H 2.673216 8.049079 7.047675 8.556643 5.969513 36 37 38 39 40 36 H 0.000000 37 H 1.770983 0.000000 38 H 3.969426 4.805438 0.000000 39 H 3.120232 4.649781 2.380203 0.000000 40 H 4.944048 6.182828 5.997477 4.953133 0.000000 41 H 4.481134 6.247008 4.716986 2.499152 4.300398 42 H 6.156739 6.976827 4.550162 5.268279 4.180870 43 H 6.855996 5.696059 6.559491 8.255052 9.369768 44 H 7.140292 8.291992 3.748028 4.555314 6.653687 45 H 8.035036 6.819328 7.355265 9.204825 11.167629 46 H 5.409930 4.671499 4.716293 6.090573 9.582044 47 H 9.745443 8.546161 8.812730 10.686283 13.296437 48 H 7.740876 6.969831 6.781727 8.171622 12.015009 41 42 43 44 45 41 H 0.000000 42 H 6.033214 0.000000 43 H 10.423635 7.523355 0.000000 44 H 5.464637 4.165588 9.284237 0.000000 45 H 11.571456 9.171359 2.215284 10.153742 0.000000 46 H 8.521016 8.400135 4.799609 8.141388 4.297880 47 H 13.147807 11.232043 4.669347 11.548729 2.454345 48 H 10.576191 10.630712 6.335597 9.838832 4.959417 46 47 48 46 H 0.000000 47 H 4.958303 0.000000 48 H 2.478862 4.305915 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935833 0.0605576 0.0594151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8814970287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000014 -0.000037 0.000024 Rot= 1.000000 -0.000020 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1352 387. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002828 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002932 0.000006233 -0.000002096 2 9 -0.000003848 -0.000004097 0.000000282 3 9 0.000009271 0.000002840 0.000000988 4 8 -0.000001152 -0.000001466 0.000009820 5 7 0.000011182 -0.000016602 -0.000008738 6 7 0.000004233 0.000003598 -0.000007409 7 7 -0.000002842 -0.000000684 0.000008702 8 7 -0.000009784 -0.000014229 -0.000009532 9 7 0.000004940 0.000007823 0.000000221 10 6 0.000005445 0.000003244 -0.000005836 11 6 -0.000000896 -0.000005646 -0.000003105 12 6 -0.000007615 0.000002807 0.000004954 13 6 -0.000001900 0.000000425 -0.000000937 14 6 0.000000403 -0.000001883 -0.000006448 15 6 -0.000001926 -0.000011118 0.000004698 16 6 -0.000007698 -0.000003881 -0.000005350 17 6 -0.000003049 0.000002314 -0.000003724 18 6 -0.000007466 0.000002332 -0.000000615 19 6 0.000010268 -0.000000293 0.000005543 20 6 0.000003110 0.000004161 0.000000346 21 6 0.000002863 0.000013439 0.000019067 22 6 0.000007156 -0.000010677 -0.000002139 23 6 -0.000013479 0.000000892 -0.000009793 24 6 0.000002494 0.000001907 0.000002876 25 6 0.000000580 0.000014072 0.000012611 26 6 -0.000000941 -0.000003264 0.000003730 27 6 0.000000803 0.000001811 -0.000004625 28 6 0.000004686 0.000000228 0.000005663 29 6 -0.000001588 0.000002675 -0.000001887 30 6 0.000000189 0.000004628 -0.000001694 31 6 -0.000007823 -0.000006117 0.000005854 32 1 0.000002066 0.000001342 -0.000005844 33 1 -0.000000758 -0.000001005 0.000001820 34 1 0.000003547 -0.000003128 -0.000001596 35 1 0.000001830 0.000003545 -0.000003454 36 1 0.000001743 0.000002803 -0.000003103 37 1 -0.000000045 0.000002221 -0.000004728 38 1 -0.000001005 0.000000541 0.000003146 39 1 0.000000741 0.000003787 0.000000727 40 1 -0.000002499 -0.000001977 -0.000004226 41 1 0.000000293 0.000004299 -0.000001605 42 1 0.000002563 -0.000003583 0.000002245 43 1 -0.000000773 -0.000006844 -0.000001083 44 1 0.000000584 0.000000406 0.000005922 45 1 -0.000000455 -0.000003566 -0.000002214 46 1 0.000000324 0.000002616 0.000000679 47 1 -0.000001044 -0.000001583 0.000000638 48 1 0.000000201 0.000004650 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019067 RMS 0.000005399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011456 RMS 0.000002780 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= -6.87D-09 DEPred=-1.81D-08 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00224 0.00468 0.00487 0.00701 Eigenvalues --- 0.00943 0.01016 0.01298 0.01467 0.01575 Eigenvalues --- 0.01696 0.01801 0.01827 0.02028 0.02037 Eigenvalues --- 0.02041 0.02113 0.02117 0.02127 0.02145 Eigenvalues --- 0.02171 0.02172 0.02193 0.02207 0.02213 Eigenvalues --- 0.02227 0.02238 0.02255 0.02260 0.02271 Eigenvalues --- 0.02339 0.02455 0.02464 0.02775 0.03274 Eigenvalues --- 0.03701 0.03907 0.04619 0.04956 0.05353 Eigenvalues --- 0.05519 0.05631 0.05673 0.05876 0.06673 Eigenvalues --- 0.07400 0.07592 0.08315 0.09280 0.12736 Eigenvalues --- 0.14804 0.15516 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16029 0.16053 0.16127 0.16183 0.17111 Eigenvalues --- 0.17479 0.18982 0.19322 0.21481 0.22043 Eigenvalues --- 0.22557 0.22812 0.23116 0.23371 0.23968 Eigenvalues --- 0.24233 0.24279 0.24499 0.24953 0.25000 Eigenvalues --- 0.25074 0.25142 0.25933 0.26107 0.26535 Eigenvalues --- 0.27606 0.28228 0.29059 0.29889 0.30289 Eigenvalues --- 0.30868 0.32366 0.33097 0.33482 0.34375 Eigenvalues --- 0.34411 0.34535 0.34614 0.34862 0.35299 Eigenvalues --- 0.35335 0.35386 0.35403 0.35487 0.35534 Eigenvalues --- 0.35634 0.35724 0.35850 0.35929 0.36212 Eigenvalues --- 0.36713 0.39413 0.41445 0.41981 0.42250 Eigenvalues --- 0.42871 0.43028 0.44886 0.45082 0.46004 Eigenvalues --- 0.46480 0.46651 0.46779 0.47062 0.47515 Eigenvalues --- 0.47870 0.48379 0.48510 0.50782 0.51189 Eigenvalues --- 0.52136 0.52920 0.54462 0.55823 0.59731 Eigenvalues --- 0.62097 0.64826 1.22391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.48316716D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64955 0.32151 0.02894 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018152 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 3.31775 -0.00000 0.00002 -0.00002 -0.00000 3.31775 R2 3.23207 0.00000 -0.00001 0.00002 0.00001 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54022 -0.00001 0.00000 -0.00002 -0.00002 2.54021 R5 2.66884 -0.00001 -0.00000 -0.00001 -0.00002 2.66883 R6 1.84056 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57216 -0.00000 -0.00001 0.00000 -0.00000 2.57216 R8 2.73798 -0.00000 0.00001 -0.00002 -0.00001 2.73797 R9 2.54285 0.00001 0.00000 0.00001 0.00001 2.54286 R10 2.45930 0.00001 -0.00000 0.00001 0.00000 2.45931 R11 2.60402 -0.00000 0.00001 -0.00001 -0.00000 2.60402 R12 2.50939 0.00000 -0.00000 0.00001 0.00001 2.50940 R13 2.50465 0.00000 0.00000 -0.00001 -0.00000 2.50465 R14 2.56182 -0.00000 0.00000 -0.00001 -0.00000 2.56181 R15 2.21003 0.00001 0.00000 0.00000 0.00000 2.21003 R16 2.94468 0.00000 0.00001 0.00000 0.00001 2.94469 R17 2.92150 0.00001 -0.00000 0.00001 0.00001 2.92150 R18 2.89032 0.00001 -0.00000 0.00002 0.00002 2.89034 R19 2.88157 0.00000 -0.00001 0.00001 0.00001 2.88158 R20 2.83736 0.00000 -0.00000 0.00001 0.00000 2.83737 R21 2.07087 -0.00000 -0.00000 -0.00000 -0.00001 2.07086 R22 2.06686 -0.00000 -0.00000 0.00000 0.00000 2.06686 R23 2.06105 -0.00000 -0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00001 -0.00001 0.00001 0.00001 2.63648 R25 2.63923 0.00000 0.00001 -0.00001 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61737 -0.00000 0.00001 -0.00001 -0.00001 2.61736 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 -0.00000 0.00000 -0.00000 2.60160 R33 2.76631 0.00000 -0.00001 0.00001 0.00001 2.76632 R34 2.62169 0.00000 -0.00001 0.00002 0.00001 2.62170 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62029 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65331 0.00000 -0.00000 0.00001 0.00001 2.65332 R42 2.04282 -0.00000 -0.00000 0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 0.00000 2.61421 R44 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R45 2.61648 -0.00000 0.00000 -0.00001 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65491 0.00000 -0.00000 0.00001 0.00001 2.65492 R48 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 -0.00000 0.00000 2.65257 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68973 -0.00000 -0.00000 -0.00001 -0.00001 2.68972 A1 1.55800 0.00000 -0.00000 0.00000 0.00000 1.55800 A2 1.86440 -0.00000 -0.00000 -0.00001 -0.00001 1.86439 A3 2.09118 0.00001 -0.00001 0.00003 0.00002 2.09121 A4 1.91217 -0.00001 -0.00000 -0.00000 -0.00001 1.91217 A5 2.26726 -0.00000 0.00002 -0.00002 -0.00000 2.26726 A6 1.95066 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78025 0.00000 0.00001 0.00001 0.00001 1.78026 A8 1.78546 0.00000 -0.00001 0.00001 0.00001 1.78547 A9 1.86460 -0.00000 -0.00002 0.00001 -0.00001 1.86459 A10 1.89864 -0.00000 -0.00001 -0.00001 -0.00002 1.89862 A11 1.93293 -0.00000 0.00001 -0.00002 -0.00001 1.93293 A12 1.92261 0.00000 -0.00000 0.00001 0.00001 1.92262 A13 1.91541 -0.00000 -0.00000 0.00001 0.00001 1.91542 A14 1.92860 0.00000 0.00002 -0.00000 0.00002 1.92862 A15 1.93834 0.00000 0.00000 0.00001 0.00001 1.93835 A16 1.95792 -0.00000 -0.00001 0.00000 -0.00000 1.95791 A17 1.84967 -0.00000 0.00000 -0.00001 -0.00001 1.84966 A18 1.92994 -0.00000 -0.00000 -0.00001 -0.00002 1.92992 A19 1.90617 0.00000 0.00000 0.00001 0.00002 1.90619 A20 1.87851 0.00000 0.00001 0.00000 0.00001 1.87852 A21 1.93245 0.00000 0.00001 -0.00000 0.00001 1.93246 A22 1.89980 -0.00000 -0.00002 0.00001 -0.00001 1.89980 A23 1.87572 0.00000 0.00001 0.00001 0.00001 1.87573 A24 1.89814 -0.00000 -0.00001 -0.00001 -0.00002 1.89812 A25 1.95713 -0.00000 0.00001 -0.00000 0.00001 1.95714 A26 1.89962 -0.00000 -0.00001 -0.00000 -0.00001 1.89961 A27 2.14024 0.00001 0.00001 0.00002 0.00002 2.14026 A28 2.11319 -0.00001 0.00000 -0.00002 -0.00002 2.11317 A29 2.02971 -0.00000 -0.00001 0.00000 -0.00000 2.02971 A30 1.92668 -0.00000 0.00001 -0.00002 -0.00001 1.92667 A31 1.93248 -0.00000 0.00000 -0.00000 0.00000 1.93248 A32 1.92707 -0.00000 -0.00000 -0.00000 -0.00001 1.92707 A33 1.89478 0.00000 -0.00000 0.00001 0.00001 1.89479 A34 1.89186 0.00000 -0.00001 0.00001 0.00000 1.89186 A35 1.88989 0.00000 -0.00000 0.00001 0.00000 1.88989 A36 1.98692 0.00000 -0.00000 0.00000 0.00000 1.98692 A37 2.11143 0.00000 0.00000 0.00002 0.00002 2.11145 A38 2.18483 -0.00000 0.00000 -0.00003 -0.00002 2.18481 A39 2.07743 0.00001 -0.00000 0.00001 0.00001 2.07744 A40 2.04532 -0.00001 -0.00001 -0.00000 -0.00001 2.04532 A41 2.16035 0.00000 0.00001 -0.00001 -0.00000 2.16035 A42 2.13355 0.00000 -0.00000 0.00001 0.00001 2.13355 A43 2.05741 -0.00000 0.00001 -0.00002 -0.00001 2.05740 A44 2.09222 -0.00000 -0.00001 0.00002 0.00001 2.09222 A45 2.00120 0.00000 -0.00000 0.00001 0.00001 2.00120 A46 2.08208 0.00000 -0.00000 0.00000 0.00000 2.08209 A47 2.19990 -0.00000 0.00000 -0.00001 -0.00001 2.19989 A48 2.04538 0.00000 -0.00001 0.00001 0.00001 2.04538 A49 2.11276 0.00000 -0.00000 0.00001 0.00001 2.11277 A50 2.12505 -0.00000 0.00001 -0.00002 -0.00002 2.12503 A51 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 -0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A54 1.93121 0.00000 0.00001 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 0.00000 0.00001 -0.00000 0.00000 -0.00084 D117 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00001 -3.14060 D119 -3.14063 0.00000 -0.00001 0.00000 -0.00001 -3.14064 D120 0.00100 0.00000 -0.00001 0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00001 -0.00068 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 -0.00000 -0.00000 -0.00001 -0.00058 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001104 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-7.370457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762166 -1.455592 2.590362 2 9 0 -3.561594 -1.047651 1.718933 3 9 0 -6.947856 -0.992583 -1.521827 4 8 0 -0.807804 0.398514 -1.194571 5 7 0 -2.257162 1.996775 0.867171 6 7 0 1.600896 -1.023162 0.196045 7 7 0 -2.030773 2.790856 -0.214888 8 7 0 -3.938757 3.409983 0.846243 9 7 0 8.794577 0.586753 -1.735791 10 6 0 -1.523917 -0.145707 -0.105743 11 6 0 -0.842164 -1.500851 0.250608 12 6 0 -1.428417 0.829426 1.090122 13 6 0 -2.985925 -0.386756 -0.484959 14 6 0 -0.760095 -2.410687 -0.970327 15 6 0 0.517474 -1.308904 0.858022 16 6 0 -3.939310 -0.824420 0.434821 17 6 0 -3.439352 -0.162804 -1.786808 18 6 0 2.690356 -0.894888 1.029995 19 6 0 -5.271847 -1.035243 0.121368 20 6 0 -4.766020 -0.361666 -2.155183 21 6 0 -3.400514 2.371551 1.469661 22 6 0 2.418377 -1.093076 2.364935 23 6 0 -5.660487 -0.795933 -1.188753 24 6 0 3.998601 -0.576501 0.455499 25 6 0 -3.068645 3.618122 -0.172275 26 6 0 5.138374 -0.425964 1.262458 27 6 0 4.132277 -0.415473 -0.932892 28 6 0 6.369746 -0.127340 0.707226 29 6 0 5.359290 -0.116857 -1.500629 30 6 0 6.491234 0.029703 -0.683596 31 6 0 7.755761 0.335783 -1.260815 32 1 0 -1.480717 -1.969879 1.007679 33 1 0 -0.388552 1.150085 1.200209 34 1 0 -1.755615 0.368895 2.023070 35 1 0 -0.120390 -1.965529 -1.733787 36 1 0 -1.752276 -2.573010 -1.399089 37 1 0 -0.343017 -3.381650 -0.694483 38 1 0 -1.067923 1.334591 -1.263372 39 1 0 -2.718104 0.172150 -2.524581 40 1 0 -5.975947 -1.370768 0.872380 41 1 0 -5.106112 -0.185638 -3.168936 42 1 0 -3.784313 1.870176 2.347560 43 1 0 3.092598 -1.056650 3.208753 44 1 0 -3.189207 4.403714 -0.905013 45 1 0 5.064145 -0.542781 2.339093 46 1 0 3.254157 -0.529237 -1.559051 47 1 0 7.242937 -0.013675 1.340719 48 1 0 5.451444 0.004616 -2.574787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429527 0.000000 3 F 8.750366 4.687465 0.000000 4 O 4.497581 4.261837 6.304164 0.000000 5 N 4.899446 3.419879 6.053608 2.984268 0.000000 6 N 2.573561 5.382480 8.719700 3.123589 4.945204 7 N 5.805365 4.562589 6.340363 2.859849 1.361127 8 N 6.986734 4.557888 5.834811 4.799660 2.196669 9 N 9.349139 12.933729 15.822903 9.619463 11.441351 10 C 3.769743 2.880117 5.669356 1.412282 2.464637 11 C 2.837318 3.123567 6.378035 2.386903 3.823056 12 C 3.502953 2.910200 6.372299 2.406381 1.448872 13 C 4.964695 2.371775 4.139930 2.421654 2.835589 14 C 3.988482 4.115626 6.372091 2.818540 5.004330 15 C 1.755675 4.177106 7.841867 2.980733 4.315808 16 C 5.210433 1.356998 3.592784 3.735883 3.312958 17 C 6.203521 3.617750 3.615017 2.755152 3.620076 18 C 2.543040 6.291649 9.970781 4.342661 5.732902 19 C 6.533141 2.340370 2.347534 4.869808 4.340239 20 C 7.367341 4.114607 2.357881 4.143443 4.581619 21 C 5.764625 3.432059 5.731495 4.208700 1.345625 22 C 1.710342 6.014935 10.141170 5.030226 5.800960 23 C 7.481132 3.594907 1.344220 4.997527 4.858875 24 C 3.975544 7.679505 11.131390 5.174448 6.776857 25 C 6.931800 5.058568 6.174801 4.064772 2.089909 26 C 4.687713 8.734088 12.415725 6.486431 7.792295 27 C 4.985260 8.162566 11.110772 5.013527 7.062868 28 C 6.062624 10.025070 13.530552 7.443828 8.885999 29 C 6.297775 9.529645 12.338281 6.196154 8.251319 30 C 6.763662 10.391929 13.503956 7.326191 9.099928 31 C 8.182357 11.784537 14.765805 8.564051 10.370431 32 H 2.792831 2.384624 6.102713 3.303332 4.044373 33 H 3.169579 3.894524 7.417882 2.544721 2.078341 34 H 3.160664 2.315311 6.432673 3.354466 2.058554 35 H 4.442658 4.960409 6.899698 2.520315 5.199098 36 H 4.846314 3.914385 5.432022 3.124709 5.125795 37 H 3.965014 4.650954 7.072202 3.841322 5.918629 38 H 5.097609 4.559344 6.328992 0.973980 2.528238 39 H 6.397224 4.495198 4.500324 2.338677 3.878879 40 H 6.954195 2.578789 2.611486 5.840577 5.016944 41 H 8.319795 5.198064 2.599259 4.766005 5.400889 42 H 5.638276 2.993074 5.759822 4.855109 2.130674 43 H 2.443864 6.818938 11.099243 6.059694 6.589866 44 H 7.884318 6.061448 6.605143 4.668678 3.130926 45 H 4.404927 8.662728 12.625260 6.917558 7.887803 46 H 4.928061 7.580791 10.212597 4.182474 6.530078 47 H 6.755822 10.860481 14.509687 8.450564 9.722039 48 H 7.127433 10.038832 12.483820 6.421709 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282482 0.000000 8 N 7.124835 2.269299 0.000000 9 N 7.620556 11.151655 13.295688 0.000000 10 C 3.259672 2.981982 4.402346 10.472100 0.000000 11 C 2.489921 4.477524 5.836091 10.058362 1.558264 12 C 3.661720 2.431685 3.608401 10.609161 1.545994 13 C 4.680567 3.329035 4.134636 11.886653 1.529502 14 C 2.976563 5.407528 6.876337 10.043025 2.541862 15 C 1.301409 4.944970 6.490456 8.878729 2.539517 16 C 5.548909 4.139428 4.254344 12.994416 2.566512 17 C 5.484160 3.630307 4.466225 12.256976 2.548561 18 C 1.377988 6.117475 7.906378 6.863406 4.428462 19 C 6.873159 5.025600 4.697084 14.280903 3.858734 20 C 6.819345 4.602686 4.890630 13.600190 3.841624 21 C 6.177401 2.211270 1.325404 12.735018 3.512848 22 C 2.318889 6.444792 7.937072 7.764902 4.747994 23 C 7.395741 5.195026 4.979487 14.531344 4.325149 24 C 2.452715 6.938434 8.890803 5.399657 5.567655 25 C 6.594073 1.327917 1.355653 12.343817 4.069032 26 C 3.742677 7.995445 9.863165 4.835589 6.807102 27 C 2.837548 6.984215 9.107196 4.835922 5.722717 28 C 4.879112 8.940630 10.899413 3.515404 7.935438 29 C 4.222040 8.044934 10.217636 3.514479 7.023182 30 C 5.079144 8.970410 11.070294 2.592838 8.037869 31 C 6.469276 10.143845 12.274043 1.169499 9.363677 32 H 3.324359 4.945890 5.917004 10.938220 2.137564 33 H 3.112756 2.718735 4.223315 9.657499 2.161861 34 H 4.067187 3.309088 3.924187 11.201922 2.202350 35 H 2.752296 5.346009 7.080438 9.273122 2.816410 36 H 4.023710 5.500086 6.754141 11.015152 2.759836 37 H 3.183442 6.417037 7.837695 10.016395 3.494635 38 H 3.848570 2.036444 4.123034 9.902088 1.933732 39 H 5.242550 3.558754 4.830736 11.547117 2.716228 40 H 7.614907 5.836579 5.196768 15.126229 4.719964 41 H 7.550397 5.200349 5.514787 13.995701 4.713477 42 H 6.480810 3.238625 2.156110 13.287189 3.897674 43 H 3.361949 7.264540 8.658649 7.724109 5.755685 44 H 7.321775 2.102273 2.148540 12.604383 4.910117 45 H 4.100916 8.244623 9.945108 5.638852 7.038285 46 H 2.461219 6.384377 8.546397 5.654461 5.008911 47 H 5.844824 9.812594 11.704538 3.497572 8.886361 48 H 4.853922 8.325613 10.558212 3.495617 7.400976 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525466 2.527016 0.000000 14 C 1.524866 3.897491 3.047326 0.000000 15 C 1.501469 2.900485 3.863645 2.487763 0.000000 16 C 3.175501 3.077208 1.395167 3.820745 4.502971 17 C 3.561856 3.647616 1.396625 3.591383 4.895420 18 C 3.667879 4.465553 5.896902 4.266679 2.218649 19 C 4.455960 4.380345 2.452265 4.841440 5.842412 20 C 4.741541 4.805236 2.441110 4.652935 6.155645 21 C 4.798619 2.532068 3.405978 5.982905 5.410220 22 C 3.907402 4.485419 6.150387 4.791947 2.435325 23 C 5.077884 5.074001 2.795718 5.164202 6.528371 24 C 4.932485 5.641977 7.050111 5.295508 3.580040 25 C 5.598208 3.472870 4.017918 6.504831 6.180400 26 C 6.160037 6.687933 8.310188 6.611837 4.721850 27 C 5.227216 6.046791 7.132340 5.283710 4.131876 28 C 7.355724 7.865962 9.434891 7.672189 5.972263 29 C 6.590926 7.326692 8.411126 6.556657 5.516104 30 C 7.549441 8.155152 9.488384 7.656337 6.313024 31 C 8.920870 9.493140 10.793879 8.952501 7.719279 32 H 1.095853 2.801007 2.645732 2.150840 2.109989 33 H 2.852186 1.093738 3.456591 4.186689 2.642839 34 H 2.733490 1.090660 2.893939 4.204469 3.056024 35 H 2.162106 4.182961 3.501911 1.090990 2.748726 36 H 2.167793 4.228194 2.671560 1.092982 3.441551 37 H 2.163274 4.700646 3.999782 1.092160 2.728918 38 H 3.222240 2.433944 2.692154 3.769316 3.741906 39 H 3.744296 3.893762 2.131705 3.594517 4.909632 40 H 5.172934 5.056509 3.427955 5.628686 6.493731 41 H 5.621772 5.717987 3.426277 5.354679 7.007341 42 H 4.941383 2.866104 3.708683 6.203229 5.552534 43 H 4.942700 5.337176 7.144277 5.843061 3.495831 44 H 6.458169 4.456061 4.813145 7.234701 7.034328 45 H 6.337519 6.752499 8.532481 6.954359 4.842803 46 H 4.582438 5.548926 6.333450 4.472211 3.733571 47 H 8.292701 8.715848 10.397207 8.668052 6.866038 48 H 7.061076 7.838646 8.701135 6.855013 6.152526 16 17 18 19 20 16 C 0.000000 17 C 2.371356 0.000000 18 C 6.656701 6.785547 0.000000 19 C 1.385046 2.785736 8.015109 0.000000 20 C 2.757846 1.391149 8.125714 2.427396 0.000000 21 C 3.402269 4.126627 6.925434 4.114125 4.740736 22 C 6.649639 7.239846 1.376705 8.011022 8.519506 23 C 2.366275 2.385784 8.641135 1.387346 1.386595 24 C 7.941809 7.779603 1.463872 9.287803 9.147699 25 C 4.567583 4.127898 7.414770 5.156950 4.759383 26 C 9.124039 9.107395 2.503341 10.490281 10.477663 27 C 8.196853 7.623817 2.482318 9.483308 8.982014 28 C 10.336187 10.121257 3.772429 11.691629 11.500155 29 C 9.524210 8.803415 3.759335 10.793302 10.149398 30 C 10.525048 9.993531 4.270590 11.838587 11.359776 31 C 11.874171 11.218547 5.693916 13.172270 12.573039 32 H 2.772169 3.861466 4.307431 4.003967 4.835623 33 H 4.134293 4.466915 3.700076 5.457667 5.718940 34 H 2.952128 4.199148 4.727580 4.236975 5.201351 35 H 4.537526 3.777318 4.084735 5.553785 4.932730 36 H 3.347224 2.967431 5.334184 4.130847 3.813708 37 H 4.555006 4.597982 4.284759 5.519475 5.551298 38 H 3.973671 2.853042 4.935055 5.020617 4.165157 39 H 3.352993 1.084759 6.559346 3.870459 2.148343 40 H 2.153565 3.868433 8.680790 1.082752 3.412967 41 H 3.841424 2.165385 8.883635 3.402264 1.083672 42 H 3.308087 4.620065 7.162604 3.950967 5.120504 43 H 7.562827 8.271696 2.221475 8.916071 9.540056 44 H 5.448963 4.657598 8.147926 5.913806 5.172824 45 H 9.206942 9.459223 2.733604 10.582700 10.810340 46 H 7.470517 6.707399 2.674833 8.704745 8.044046 47 H 11.248138 11.131709 4.647481 12.615476 12.512293 48 H 9.896025 8.927217 4.628949 11.105833 10.232634 21 22 23 24 25 21 C 0.000000 22 C 6.831153 0.000000 23 C 4.712495 8.830914 0.000000 24 C 8.029100 2.531779 9.800495 0.000000 25 C 2.088069 7.664218 5.218693 8.242265 0.000000 26 C 8.987860 3.009796 11.079743 1.404609 9.261115 27 C 8.383479 3.777865 9.803492 1.404076 8.288650 28 C 10.113543 4.392489 12.197059 2.426405 10.192410 29 C 9.578569 4.954247 11.045085 2.426765 9.313683 30 C 10.390739 5.209831 12.190209 2.806821 10.223966 31 C 11.664576 6.608734 13.464089 4.230159 11.363381 32 H 4.769388 4.220648 4.865484 5.680610 5.927863 33 H 3.261365 3.777196 6.106344 4.773133 3.893305 34 H 2.650016 4.435814 5.188512 6.038382 4.135343 35 H 6.311225 4.899596 5.688382 4.867079 6.504436 36 H 5.949379 5.809684 4.298413 6.363814 6.447327 37 H 6.865213 4.714119 5.933442 5.295372 7.529845 38 H 3.739751 5.586812 5.063235 5.681237 3.226127 39 H 4.610534 7.203583 3.373313 7.386168 4.186998 40 H 4.581981 8.530505 2.162919 10.014801 5.867941 41 H 5.564609 9.384302 2.144975 9.807400 5.253556 42 H 1.081381 6.874193 4.809748 8.374955 3.149137 43 H 7.545694 1.080707 9.799109 2.937991 8.440720 44 H 3.132637 8.506013 5.764032 8.849752 1.081016 45 H 8.994426 2.702513 11.292808 2.164358 9.474300 46 H 7.865896 4.051433 8.926316 2.148219 7.687754 47 H 10.908207 5.048812 13.172263 3.409707 11.036658 48 H 10.015843 5.899600 11.226620 3.410438 9.561455 26 27 28 29 30 26 C 0.000000 27 C 2.414933 0.000000 28 C 1.383379 2.789135 0.000000 29 C 2.789087 1.384578 2.428117 0.000000 30 C 2.413502 2.413505 1.404923 1.403681 0.000000 31 C 3.714550 3.715044 2.451266 2.450605 1.423339 32 H 6.801540 6.139031 8.069386 7.517380 8.391111 33 H 5.747583 5.238224 6.895609 6.475906 7.220487 34 H 6.981219 6.634774 8.246162 7.954514 8.686289 35 H 6.245186 4.596661 7.173517 5.787819 6.985516 36 H 7.692509 6.284924 8.739857 7.524452 8.674186 37 H 6.527736 5.374319 7.590553 6.620049 7.638353 38 H 6.928022 5.496729 7.831948 6.593335 7.692836 39 H 8.742062 7.057372 9.650040 8.147165 9.392626 40 H 11.161224 10.312506 12.409251 11.648651 12.641716 41 H 11.164430 9.507921 12.112941 10.597765 11.862619 42 H 9.277070 8.868932 10.477866 10.117427 10.870240 43 H 2.893273 4.318016 4.226222 5.310309 5.280272 44 H 9.867741 8.765242 10.700623 9.688505 10.625061 45 H 1.085495 3.404478 2.130769 3.874531 3.391308 46 H 3.394386 1.084488 3.873555 2.145940 3.399633 47 H 2.145995 3.873881 1.084756 3.410576 2.159813 48 H 3.873999 2.147672 3.410615 1.084925 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786453 0.000000 33 H 8.546903 3.311204 0.000000 34 H 10.062369 2.564460 1.776576 0.000000 35 H 8.219093 3.060415 4.288040 4.715662 0.000000 36 H 9.943991 2.496005 4.741047 4.512870 1.773163 37 H 8.929179 2.486929 4.912083 4.842223 1.770625 38 H 8.880035 4.030830 2.562190 3.493736 3.465530 39 H 10.551100 4.312340 4.500804 4.652551 3.455885 40 H 14.000808 4.536995 6.138498 4.707623 6.436877 41 H 13.013092 5.811292 6.567264 6.204052 5.484987 42 H 12.188028 4.674169 3.655973 2.544553 6.692858 43 H 6.607647 5.156930 4.585011 5.190683 5.964734 44 H 11.681908 6.870227 4.781394 5.187352 7.118409 45 H 4.579957 6.829678 5.821920 6.887681 6.744773 46 H 4.593652 5.575176 4.868569 6.223829 3.671653 47 H 2.674526 8.946496 7.720991 9.032492 8.214677 48 H 2.673213 8.049072 7.047570 8.556559 5.969430 36 37 38 39 40 36 H 0.000000 37 H 1.770983 0.000000 38 H 3.969396 4.805420 0.000000 39 H 3.120170 4.649709 2.380129 0.000000 40 H 4.944123 6.182929 5.997424 4.953129 0.000000 41 H 4.481085 6.246958 4.716910 2.499158 4.300393 42 H 6.156984 6.976978 4.550215 5.268573 4.181283 43 H 6.855972 5.695992 6.559563 8.255018 9.369941 44 H 7.140277 8.291985 3.748037 4.555335 6.653546 45 H 8.034888 6.819029 7.355579 9.204882 11.167830 46 H 5.409895 4.671552 4.716106 6.090327 9.582006 47 H 9.745286 8.545876 8.813030 10.686319 13.296614 48 H 7.740802 6.969800 6.781651 8.171420 12.014987 41 42 43 44 45 41 H 0.000000 42 H 6.033677 0.000000 43 H 10.423647 7.523288 0.000000 44 H 5.464615 4.165597 9.284380 0.000000 45 H 11.571520 9.171567 2.215258 10.154302 0.000000 46 H 8.520791 8.399931 4.799606 8.141174 4.297880 47 H 13.147835 11.232224 4.669333 11.549297 2.454351 48 H 10.575973 10.630570 6.335596 9.838753 4.959422 46 47 48 46 H 0.000000 47 H 4.958310 0.000000 48 H 2.478869 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935798 0.0605566 0.0594149 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8728288883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000020 0.000021 -0.000005 Rot= 1.000000 0.000010 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3187 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002828 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000974 -0.000007065 -0.000003636 2 9 -0.000000095 -0.000002820 -0.000001912 3 9 0.000003377 0.000002205 -0.000001222 4 8 0.000001150 0.000000675 0.000004995 5 7 0.000006397 -0.000001898 0.000000201 6 7 0.000003588 -0.000000303 -0.000005406 7 7 -0.000001899 -0.000003846 0.000004593 8 7 -0.000001831 -0.000000712 0.000004596 9 7 0.000002681 0.000003803 0.000001319 10 6 0.000001503 0.000001420 -0.000004804 11 6 -0.000001212 0.000000054 -0.000002460 12 6 -0.000002177 0.000000996 0.000003370 13 6 -0.000000543 -0.000000015 0.000000796 14 6 0.000000592 0.000001273 -0.000003955 15 6 -0.000002378 -0.000001423 0.000003123 16 6 -0.000002433 -0.000002021 -0.000003259 17 6 -0.000000804 0.000002184 -0.000001854 18 6 -0.000002210 -0.000003523 -0.000001435 19 6 0.000003692 -0.000000490 0.000000375 20 6 0.000001123 0.000003600 -0.000000642 21 6 -0.000003629 -0.000001066 0.000003042 22 6 0.000000953 -0.000000460 -0.000001202 23 6 -0.000005018 0.000001193 -0.000004386 24 6 0.000000922 -0.000000360 0.000000509 25 6 -0.000000788 0.000001315 0.000008726 26 6 -0.000001362 -0.000002054 0.000001402 27 6 0.000000182 0.000001781 0.000000467 28 6 0.000002475 -0.000000420 0.000001830 29 6 -0.000000183 0.000002811 -0.000001367 30 6 0.000000078 0.000001356 0.000001011 31 6 -0.000003322 0.000001829 0.000003440 32 1 0.000000503 -0.000000925 -0.000003988 33 1 -0.000000318 -0.000002214 0.000002147 34 1 0.000000390 -0.000003643 0.000000219 35 1 0.000000834 0.000002818 -0.000003001 36 1 0.000000432 0.000002621 -0.000003928 37 1 0.000000100 0.000001257 -0.000004784 38 1 0.000000015 0.000001839 0.000002057 39 1 -0.000000358 0.000003442 0.000000200 40 1 -0.000001128 -0.000001792 -0.000003663 41 1 0.000000556 0.000004584 -0.000001036 42 1 0.000000630 -0.000003972 0.000002177 43 1 -0.000001225 -0.000004890 -0.000000741 44 1 0.000000370 0.000000855 0.000006752 45 1 -0.000000366 -0.000003284 -0.000000803 46 1 -0.000000021 0.000002536 -0.000000062 47 1 -0.000000666 -0.000001721 0.000000710 48 1 0.000000450 0.000004469 0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008726 RMS 0.000002601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003944 RMS 0.000000891 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= -7.22D-09 DEPred=-7.37D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 8.14D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00242 0.00465 0.00496 0.00705 Eigenvalues --- 0.00891 0.01007 0.01297 0.01483 0.01578 Eigenvalues --- 0.01699 0.01801 0.01866 0.02031 0.02041 Eigenvalues --- 0.02108 0.02118 0.02126 0.02136 0.02171 Eigenvalues --- 0.02171 0.02184 0.02206 0.02210 0.02217 Eigenvalues --- 0.02225 0.02237 0.02258 0.02261 0.02272 Eigenvalues --- 0.02358 0.02455 0.02467 0.02808 0.03592 Eigenvalues --- 0.03847 0.03895 0.04897 0.05000 0.05357 Eigenvalues --- 0.05603 0.05631 0.05674 0.05976 0.06643 Eigenvalues --- 0.07345 0.07620 0.08330 0.09249 0.12741 Eigenvalues --- 0.14388 0.15575 0.15885 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16013 0.16039 0.16127 0.16194 0.17084 Eigenvalues --- 0.17435 0.19027 0.19505 0.21055 0.22041 Eigenvalues --- 0.22523 0.22793 0.23024 0.23307 0.23918 Eigenvalues --- 0.24072 0.24266 0.24490 0.24829 0.24984 Eigenvalues --- 0.24999 0.25139 0.25872 0.26131 0.26429 Eigenvalues --- 0.27604 0.28202 0.28880 0.29590 0.30258 Eigenvalues --- 0.31352 0.32298 0.33040 0.33456 0.34375 Eigenvalues --- 0.34405 0.34527 0.34593 0.34857 0.35268 Eigenvalues --- 0.35311 0.35379 0.35400 0.35493 0.35544 Eigenvalues --- 0.35613 0.35683 0.35807 0.35931 0.36193 Eigenvalues --- 0.36623 0.39250 0.41444 0.41914 0.42251 Eigenvalues --- 0.42852 0.42939 0.44845 0.45081 0.45949 Eigenvalues --- 0.46228 0.46514 0.46761 0.47076 0.47467 Eigenvalues --- 0.47857 0.47994 0.48531 0.49966 0.51213 Eigenvalues --- 0.52109 0.52910 0.54386 0.55386 0.59446 Eigenvalues --- 0.62088 0.64437 1.22272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.34721179D-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: 1.15146 -0.15146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31775 -0.00000 -0.00000 -0.00001 -0.00001 3.31774 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 0.00000 2.56435 R4 2.54021 -0.00000 -0.00000 -0.00001 -0.00001 2.54020 R5 2.66883 -0.00000 -0.00000 -0.00001 -0.00001 2.66882 R6 1.84055 -0.00000 -0.00000 0.00000 -0.00000 1.84055 R7 2.57216 -0.00000 -0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 -0.00000 -0.00000 -0.00001 2.73797 R9 2.54286 0.00000 0.00000 0.00000 0.00001 2.54287 R10 2.45931 0.00000 0.00000 0.00001 0.00001 2.45931 R11 2.60402 -0.00000 -0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 -0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 -0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92150 0.00000 0.00000 0.00001 0.00001 2.92151 R18 2.89034 0.00000 0.00000 0.00001 0.00001 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 -0.00000 -0.00000 -0.00000 2.07086 R22 2.06686 -0.00000 0.00000 -0.00000 0.00000 2.06686 R23 2.06105 -0.00000 -0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63649 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 -0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 -0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62170 0.00000 0.00000 0.00000 0.00001 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 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1.93122 A55 2.13640 -0.00000 -0.00000 -0.00001 -0.00001 2.13639 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 -0.00000 -0.00000 -0.00001 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25108 0.00000 0.00000 0.00001 0.00001 2.25108 A60 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00001 2.08394 A62 2.13117 -0.00000 -0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A64 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 -0.00000 -0.00000 -0.00000 2.01541 A67 2.11548 -0.00000 -0.00000 -0.00000 -0.00000 2.11547 A68 2.15226 -0.00000 0.00000 0.00001 0.00001 2.15227 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 -0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 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3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D120 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-8.681631D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762207 -1.455557 2.590411 2 9 0 -3.561683 -1.047645 1.718899 3 9 0 -6.947781 -0.992661 -1.522026 4 8 0 -0.807754 0.398565 -1.194462 5 7 0 -2.257217 1.996790 0.867231 6 7 0 1.600902 -1.023185 0.196071 7 7 0 -2.030866 2.790844 -0.214853 8 7 0 -3.938800 3.410021 0.846330 9 7 0 8.794542 0.586687 -1.735915 10 6 0 -1.523918 -0.145677 -0.105683 11 6 0 -0.842163 -1.500820 0.250673 12 6 0 -1.428473 0.829447 1.090198 13 6 0 -2.985913 -0.386746 -0.484967 14 6 0 -0.760086 -2.410658 -0.970260 15 6 0 0.517482 -1.308880 0.858078 16 6 0 -3.939338 -0.824427 0.434767 17 6 0 -3.439281 -0.162820 -1.786842 18 6 0 2.690370 -0.894883 1.030005 19 6 0 -5.271852 -1.035274 0.121248 20 6 0 -4.765926 -0.361709 -2.155284 21 6 0 -3.400549 2.371594 1.469749 22 6 0 2.418408 -1.093002 2.364958 23 6 0 -5.660436 -0.795982 -1.188896 24 6 0 3.998610 -0.576516 0.455485 25 6 0 -3.068711 3.618145 -0.172207 26 6 0 5.138400 -0.425997 1.262422 27 6 0 4.132257 -0.415490 -0.932910 28 6 0 6.369765 -0.127387 0.707164 29 6 0 5.359260 -0.116888 -1.500673 30 6 0 6.491222 0.029657 -0.683662 31 6 0 7.755739 0.335722 -1.260904 32 1 0 -1.480719 -1.969844 1.007743 33 1 0 -0.388613 1.150113 1.200315 34 1 0 -1.755687 0.368902 2.023133 35 1 0 -0.120357 -1.965507 -1.733705 36 1 0 -1.752262 -2.572962 -1.399039 37 1 0 -0.343028 -3.381626 -0.694405 38 1 0 -1.067903 1.334632 -1.263284 39 1 0 -2.718000 0.172132 -2.524584 40 1 0 -5.975992 -1.370807 0.872219 41 1 0 -5.105967 -0.185703 -3.169058 42 1 0 -3.784318 1.870239 2.347672 43 1 0 3.092634 -1.056535 3.208769 44 1 0 -3.189280 4.403725 -0.904957 45 1 0 5.064190 -0.542818 2.339056 46 1 0 3.254118 -0.529243 -1.559047 47 1 0 7.242972 -0.013734 1.340636 48 1 0 5.451395 0.004587 -2.574832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429667 0.000000 3 F 8.750447 4.687459 0.000000 4 O 4.497534 4.261845 6.304184 0.000000 5 N 4.899487 3.419877 6.053656 2.984266 0.000000 6 N 2.573561 5.382554 8.719677 3.123552 4.945279 7 N 5.805401 4.562542 6.340320 2.859831 1.361125 8 N 6.986783 4.557892 5.834954 4.799704 2.196675 9 N 9.349132 12.933796 15.822794 9.619389 11.441422 10 C 3.769758 2.880127 5.669364 1.412278 2.464641 11 C 2.837327 3.123595 6.378029 2.386894 3.823062 12 C 3.502993 2.910210 6.372326 2.406371 1.448869 13 C 4.964747 2.371776 4.139930 2.421667 2.835609 14 C 3.988480 4.115619 6.372026 2.818558 5.004335 15 C 1.755671 4.177181 7.841877 2.980694 4.315842 16 C 5.210532 1.356998 3.592780 3.735895 3.312978 17 C 6.203548 3.617750 3.615015 2.755177 3.620123 18 C 2.543037 6.291747 9.970775 4.342595 5.732965 19 C 6.533243 2.340367 2.347532 4.869821 4.340268 20 C 7.367386 4.114608 2.357881 4.143468 4.581674 21 C 5.764677 3.432089 5.731647 4.208735 1.345628 22 C 1.710344 6.015059 10.141213 5.030145 5.800989 23 C 7.481213 3.594909 1.344215 4.997549 4.858924 24 C 3.975541 7.679597 11.131360 5.174383 6.776932 25 C 6.931843 5.058547 6.174846 4.064804 2.089915 26 C 4.687709 8.734201 12.415716 6.486364 7.792382 27 C 4.985255 8.162623 11.110689 5.013462 7.062929 28 C 6.062620 10.025176 13.530521 7.443761 8.886089 29 C 6.297770 9.529700 12.338180 6.196089 8.251384 30 C 6.763655 10.392006 13.503880 7.326122 9.100004 31 C 8.182348 11.784608 14.765713 8.563982 10.370506 32 H 2.792856 2.384661 6.102736 3.303324 4.044364 33 H 3.169585 3.894540 7.417904 2.544693 2.078338 34 H 3.160735 2.315337 6.432717 3.354456 2.058558 35 H 4.442628 4.960410 6.899634 2.520344 5.199119 36 H 4.846324 3.914350 5.431933 3.124727 5.125778 37 H 3.965010 4.650940 7.072119 3.841337 5.918631 38 H 5.097590 4.559342 6.328997 0.973980 2.528243 39 H 6.397217 4.495198 4.500323 2.338704 3.878931 40 H 6.954329 2.578796 2.611471 5.840594 5.016974 41 H 8.319825 5.198065 2.599263 4.766030 5.400952 42 H 5.638327 2.993153 5.760057 4.855149 2.130671 43 H 2.443865 6.819071 11.099298 6.059603 6.589879 44 H 7.884354 6.061414 6.605156 4.668703 3.130931 45 H 4.404922 8.662860 12.625283 6.917491 7.887895 46 H 4.928050 7.580819 10.212486 4.182410 6.530121 47 H 6.755821 10.860600 14.509673 8.450497 9.722135 48 H 7.127429 10.038869 12.483688 6.421650 8.674063 6 7 8 9 10 6 N 0.000000 7 N 5.282557 0.000000 8 N 7.124917 2.269296 0.000000 9 N 7.620546 11.151744 13.295759 0.000000 10 C 3.259689 2.981957 4.402383 10.472089 0.000000 11 C 2.489916 4.477511 5.836123 10.058345 1.558266 12 C 3.661805 2.431689 3.608404 10.609236 1.545997 13 C 4.680570 3.328987 4.134705 11.886613 1.529509 14 C 2.976520 5.407507 6.876374 10.042969 2.541863 15 C 1.301412 4.944997 6.490502 8.878722 2.539526 16 C 5.548940 4.139379 4.254402 12.994414 2.566523 17 C 5.484124 3.630277 4.466353 12.256867 2.548569 18 C 1.377986 6.117542 7.906442 6.863402 4.428467 19 C 6.873172 5.025548 4.697172 14.280871 3.858742 20 C 6.819305 4.602653 4.890785 13.600060 3.841634 21 C 6.177482 2.211264 1.325404 12.735087 3.512888 22 C 2.318892 6.444821 7.937099 7.764896 4.747992 23 C 7.395728 5.194984 4.979623 14.531256 4.325162 24 C 2.452715 6.938518 8.890878 5.399652 5.567661 25 C 6.594153 1.327919 1.355651 12.343893 4.069050 26 C 3.742677 7.995547 9.863251 4.835590 6.807112 27 C 2.837543 6.984286 9.107260 4.835916 5.722711 28 C 4.879111 8.940737 10.899502 3.515406 7.935445 29 C 4.222034 8.045011 10.217702 3.514473 7.023174 30 C 5.079138 8.970502 11.070370 2.592837 8.037865 31 C 6.469268 10.143938 12.274119 1.169500 9.363671 32 H 3.324358 4.945862 5.917024 10.938213 2.137562 33 H 3.112860 2.718767 4.223307 9.657600 2.161856 34 H 4.067278 3.309094 3.924188 11.202018 2.202355 35 H 2.752225 5.346010 7.080494 9.273033 2.816420 36 H 4.023667 5.500030 6.754164 11.015078 2.759823 37 H 3.183404 6.417020 7.837724 10.016359 3.494633 38 H 3.848576 2.036432 4.123077 9.902052 1.933728 39 H 5.242486 3.558744 4.830874 11.546969 2.716232 40 H 7.614942 5.836530 5.196840 15.126230 4.719979 41 H 7.550336 5.200328 5.514967 13.995523 4.713485 42 H 6.480885 3.238618 2.156112 13.287246 3.897727 43 H 3.361953 7.264555 8.658655 7.724108 5.755676 44 H 7.321848 2.102273 2.148543 12.604454 4.910125 45 H 4.100915 8.244730 9.945200 5.638856 7.038299 46 H 2.461208 6.384426 8.546445 5.654457 5.008894 47 H 5.844825 9.812710 11.704635 3.497576 8.886373 48 H 4.853918 8.325680 10.558272 3.495605 7.400964 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525469 2.527031 0.000000 14 C 1.524867 3.897500 3.047299 0.000000 15 C 1.501471 2.900528 3.863661 2.487753 0.000000 16 C 3.175514 3.077228 1.395168 3.820715 4.503013 17 C 3.561844 3.647643 1.396626 3.591332 4.895409 18 C 3.667875 4.465625 5.896908 4.266647 2.218647 19 C 4.455966 4.380366 2.452265 4.841394 5.842445 20 C 4.741532 4.805268 2.441113 4.652873 6.155638 21 C 4.798654 2.532066 3.406065 5.982944 5.410268 22 C 3.907408 4.485456 6.150411 4.791943 2.435325 23 C 5.077885 5.074032 2.795723 5.164147 6.528387 24 C 4.932481 5.642058 7.050108 5.295471 3.580041 25 C 5.598227 3.472879 4.017938 6.504852 6.180440 26 C 6.160033 6.688021 8.310197 6.611799 4.721849 27 C 5.227204 6.046863 7.132308 5.283664 4.131874 28 C 7.355719 7.866052 9.434890 7.672148 5.972263 29 C 6.590913 7.326765 8.411088 6.556609 5.516101 30 C 7.549429 8.155233 9.488359 7.656288 6.313020 31 C 8.920856 9.493219 10.793847 8.952450 7.719273 32 H 1.095852 2.800992 2.645750 2.150842 2.109995 33 H 2.852187 1.093738 3.456599 4.186702 2.642873 34 H 2.733496 1.090659 2.893963 4.204471 3.056076 35 H 2.162104 4.182985 3.501891 1.090991 2.748697 36 H 2.167791 4.228182 2.671510 1.092981 3.441543 37 H 2.163271 4.700653 3.999752 1.092160 2.728912 38 H 3.222238 2.433948 2.692152 3.769325 3.741895 39 H 3.744274 3.893789 2.131703 3.594461 4.909597 40 H 5.172951 5.056536 3.427959 5.628649 6.493784 41 H 5.621755 5.718020 3.426280 5.354607 7.007320 42 H 4.941429 2.866094 3.708810 6.203283 5.552582 43 H 4.942706 5.337198 7.144301 5.843063 3.495831 44 H 6.458180 4.456069 4.813145 7.234712 7.034361 45 H 6.337517 6.752588 8.532504 6.954322 4.842799 46 H 4.582419 5.548982 6.333399 4.472162 3.733565 47 H 8.292699 8.715942 10.397214 8.668012 6.866039 48 H 7.061063 7.838713 8.701083 6.854966 6.152526 16 17 18 19 20 16 C 0.000000 17 C 2.371356 0.000000 18 C 6.656748 6.785511 0.000000 19 C 1.385043 2.785732 8.015143 0.000000 20 C 2.757847 1.391149 8.125681 2.427395 0.000000 21 C 3.402357 4.126759 6.925499 4.114241 4.740893 22 C 6.649714 7.239834 1.376705 8.011096 8.519509 23 C 2.366278 2.385784 8.641138 1.387349 1.386595 24 C 7.941845 7.779549 1.463872 9.287822 9.147641 25 C 4.567588 4.127961 7.414833 5.156962 4.759451 26 C 9.124093 9.107353 2.503343 10.490321 10.477620 27 C 8.196853 7.623727 2.482316 9.483282 8.981912 28 C 10.336231 10.121201 3.772430 11.691655 11.500093 29 C 9.524204 8.803313 3.759333 10.793267 10.149278 30 C 10.525062 9.993445 4.270586 11.838576 11.359676 31 C 11.874177 11.218450 5.693911 13.172248 12.572925 32 H 2.772199 3.861477 4.307437 4.003996 4.835641 33 H 4.134310 4.466931 3.700155 5.457685 5.718962 34 H 2.952164 4.199182 4.727671 4.237015 5.201394 35 H 4.537504 3.777269 4.084668 5.553745 4.932668 36 H 3.347166 2.967357 5.334152 4.130772 3.813623 37 H 4.554968 4.597925 4.284738 5.519417 5.551224 38 H 3.973670 2.853052 4.935030 5.020615 4.165167 39 H 3.352992 1.084759 6.559275 3.870454 2.148341 40 H 2.153568 3.868429 8.680854 1.082753 3.412962 41 H 3.841425 2.165384 8.883577 3.402265 1.083672 42 H 3.308241 4.620236 7.162662 3.951167 5.120718 43 H 7.562908 8.271685 2.221478 8.916157 9.540064 44 H 5.448947 4.657634 8.147982 5.913790 5.172861 45 H 9.207016 9.459199 2.733604 10.582767 10.810323 46 H 7.470491 6.707291 2.674825 8.704690 8.043922 47 H 11.248195 11.131661 4.647484 12.615517 12.512242 48 H 9.896000 8.927097 4.628948 11.105773 10.232490 21 22 23 24 25 21 C 0.000000 22 C 6.831185 0.000000 23 C 4.712645 8.830958 0.000000 24 C 8.029174 2.531775 9.800476 0.000000 25 C 2.088068 7.664241 5.218737 8.242342 0.000000 26 C 8.987945 3.009791 11.079743 1.404609 9.261205 27 C 8.383542 3.777861 9.803425 1.404077 8.288716 28 C 10.113629 4.392484 12.197041 2.426404 10.192504 29 C 9.578633 4.954243 11.045003 2.426764 9.313753 30 C 10.390813 5.209824 12.190150 2.806816 10.224048 31 C 11.664648 6.608725 13.464016 4.230153 11.363463 32 H 4.769411 4.220672 4.865513 5.680615 5.927869 33 H 3.261345 3.777211 6.106369 4.773232 3.893319 34 H 2.650015 4.435885 5.188560 6.038482 4.135351 35 H 6.311278 4.899554 5.688329 4.867005 6.504478 36 H 5.949406 5.809685 4.298331 6.363771 6.447322 37 H 6.865241 4.714131 5.933372 5.295348 7.529863 38 H 3.739786 5.586762 5.063241 5.681215 3.226161 39 H 4.610662 7.203532 3.373312 7.386077 4.187085 40 H 4.582086 8.530615 2.162914 10.014851 5.867943 41 H 5.564778 9.384282 2.144975 9.807312 5.253645 42 H 1.081380 6.874220 4.809976 8.375019 3.149137 43 H 7.545706 1.080707 9.799163 2.937990 8.440723 44 H 3.132639 8.506028 5.764043 8.849823 1.081016 45 H 8.994515 2.702506 11.292837 2.164357 9.474394 46 H 7.865943 4.051426 8.926223 2.148217 7.687804 47 H 10.908300 5.048810 13.172259 3.409708 11.036760 48 H 10.015901 5.899597 11.226510 3.410438 9.561518 26 27 28 29 30 26 C 0.000000 27 C 2.414936 0.000000 28 C 1.383380 2.789138 0.000000 29 C 2.789090 1.384578 2.428122 0.000000 30 C 2.413502 2.413503 1.404924 1.403682 0.000000 31 C 3.714547 3.715041 2.451263 2.450604 1.423337 32 H 6.801548 6.139026 8.069392 7.517374 8.391108 33 H 5.747682 5.238322 6.895714 6.476008 7.220590 34 H 6.981331 6.634858 8.246275 7.954601 8.686388 35 H 6.245110 4.596580 7.173438 5.787737 6.985431 36 H 7.692467 6.284864 8.739808 7.524385 8.674124 37 H 6.527708 5.374293 7.590525 6.620021 7.638321 38 H 6.928001 5.496702 7.831927 6.593307 7.692808 39 H 8.741979 7.057247 9.649942 8.147028 9.392501 40 H 11.161301 10.312508 12.409313 11.648643 12.641736 41 H 11.164355 9.507783 12.112842 10.597605 11.862478 42 H 9.277142 8.868987 10.477938 10.117483 10.870301 43 H 2.893269 4.318016 4.226220 5.310309 5.280269 44 H 9.867826 8.765301 10.700713 9.688569 10.625138 45 H 1.085494 3.404479 2.130770 3.874533 3.391308 46 H 3.394387 1.084488 3.873558 2.145942 3.399634 47 H 2.145997 3.873884 1.084756 3.410580 2.159813 48 H 3.874002 2.147673 3.410619 1.084925 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786447 0.000000 33 H 8.547006 3.311179 0.000000 34 H 10.062466 2.564442 1.776572 0.000000 35 H 8.219008 3.060414 4.288067 4.715676 0.000000 36 H 9.943924 2.496014 4.741041 4.512853 1.773165 37 H 8.929146 2.486921 4.912097 4.842219 1.770627 38 H 8.880005 4.030824 2.562187 3.493740 3.465553 39 H 10.550965 4.312338 4.500818 4.652579 3.455827 40 H 14.000818 4.537036 6.138525 4.707671 6.436845 41 H 13.012934 5.811304 6.567287 6.204097 5.484911 42 H 12.188088 4.674208 3.655930 2.544539 6.692921 43 H 6.607641 5.156957 4.585004 5.190744 5.964695 44 H 11.681986 6.870225 4.781412 5.187359 7.118443 45 H 4.579955 6.829687 5.822011 6.887798 6.744699 46 H 4.593653 5.575161 4.868656 6.223891 3.671573 47 H 2.674521 8.946506 7.721096 9.032612 8.214598 48 H 2.673212 8.049063 7.047671 8.556637 5.969354 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969392 4.805430 0.000000 39 H 3.120104 4.649650 2.380148 0.000000 40 H 4.944056 6.182878 5.997426 4.953125 0.000000 41 H 4.480995 6.246873 4.716923 2.499156 4.300388 42 H 6.157039 6.977019 4.550251 5.268726 4.181480 43 H 6.855980 5.696015 6.559498 8.254964 9.370070 44 H 7.140260 8.291995 3.748062 4.555401 6.653521 45 H 8.034853 6.818998 7.355559 9.204816 11.167936 46 H 5.409827 4.671526 4.716077 6.090188 9.581974 47 H 9.745240 8.545847 8.813010 10.686227 13.296694 48 H 7.740731 6.969777 6.781624 8.171268 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.033901 0.000000 43 H 10.423631 7.523294 0.000000 44 H 5.464677 4.165600 9.284375 0.000000 45 H 11.571472 9.171642 2.215252 10.154392 0.000000 46 H 8.520633 8.399973 4.799602 8.141216 4.297877 47 H 13.147746 11.232302 4.669333 11.549395 2.454356 48 H 10.575784 10.630621 6.335597 9.838809 4.959424 46 47 48 46 H 0.000000 47 H 4.958313 0.000000 48 H 2.478875 4.305924 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935720 0.0605563 0.0594151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8668368076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000001 -0.000004 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000001751 -0.000002322 2 9 0.000000464 -0.000002750 -0.000002334 3 9 0.000000311 0.000001990 -0.000002464 4 8 -0.000000243 0.000000805 0.000001065 5 7 -0.000002298 0.000000041 -0.000000090 6 7 0.000001100 0.000002108 -0.000002319 7 7 0.000002884 0.000000752 0.000005321 8 7 -0.000000275 0.000000239 0.000007960 9 7 0.000001101 0.000003140 0.000002714 10 6 0.000000515 0.000001001 -0.000002132 11 6 -0.000000293 -0.000000420 -0.000002060 12 6 0.000000052 -0.000002203 0.000001276 13 6 0.000000843 0.000000320 0.000000763 14 6 0.000000158 0.000001993 -0.000003574 15 6 -0.000001332 -0.000003984 -0.000000405 16 6 0.000000520 -0.000000285 -0.000001862 17 6 0.000000507 0.000002444 -0.000000599 18 6 0.000000007 -0.000001367 -0.000000981 19 6 0.000000017 -0.000000701 -0.000002308 20 6 0.000000703 0.000003342 -0.000001317 21 6 -0.000002105 -0.000001819 0.000002919 22 6 -0.000000427 -0.000005103 -0.000001793 23 6 -0.000000204 0.000001075 -0.000001288 24 6 -0.000000178 -0.000000393 -0.000000254 25 6 -0.000000652 -0.000005122 0.000005749 26 6 -0.000000650 -0.000001785 0.000000381 27 6 0.000000358 0.000001730 0.000001359 28 6 0.000000608 -0.000000541 0.000000171 29 6 0.000000514 0.000002769 -0.000000576 30 6 0.000000188 0.000001109 0.000002682 31 6 -0.000001132 0.000002913 0.000000768 32 1 -0.000000065 -0.000001766 -0.000002998 33 1 0.000000226 -0.000002444 0.000002261 34 1 -0.000000890 -0.000003159 0.000000606 35 1 0.000000398 0.000002509 -0.000003038 36 1 0.000000232 0.000002053 -0.000004488 37 1 0.000000294 0.000000947 -0.000005099 38 1 -0.000000352 0.000002094 0.000001944 39 1 0.000000076 0.000003993 -0.000000288 40 1 -0.000000164 -0.000001745 -0.000003055 41 1 0.000000653 0.000004732 -0.000000850 42 1 -0.000000380 -0.000004072 0.000002515 43 1 -0.000000825 -0.000005347 -0.000000873 44 1 0.000000063 0.000000734 0.000006977 45 1 -0.000000271 -0.000003385 -0.000000027 46 1 0.000000132 0.000002640 -0.000000371 47 1 -0.000000409 -0.000001753 0.000001038 48 1 0.000000440 0.000004424 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007960 RMS 0.000002217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002814 RMS 0.000000600 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 18 19 DE= -5.82D-10 DEPred=-8.68D-10 R= 6.70D-01 Trust test= 6.70D-01 RLast= 3.32D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00241 0.00433 0.00495 0.00699 Eigenvalues --- 0.00784 0.00997 0.01325 0.01475 0.01570 Eigenvalues --- 0.01703 0.01802 0.01873 0.02029 0.02041 Eigenvalues --- 0.02107 0.02118 0.02127 0.02142 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02225 Eigenvalues --- 0.02236 0.02256 0.02259 0.02271 0.02312 Eigenvalues --- 0.02441 0.02465 0.02607 0.02830 0.03874 Eigenvalues --- 0.04011 0.04328 0.04893 0.05018 0.05381 Eigenvalues --- 0.05630 0.05648 0.05675 0.05969 0.06786 Eigenvalues --- 0.07617 0.07667 0.08419 0.09247 0.12679 Eigenvalues --- 0.14487 0.15481 0.15679 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16040 0.16128 0.16227 0.17077 Eigenvalues --- 0.17764 0.19201 0.19516 0.21182 0.22023 Eigenvalues --- 0.22492 0.22767 0.22862 0.23344 0.23874 Eigenvalues --- 0.24044 0.24377 0.24531 0.24828 0.24971 Eigenvalues --- 0.25041 0.25255 0.26023 0.26213 0.26854 Eigenvalues --- 0.27490 0.28152 0.28942 0.30250 0.30367 Eigenvalues --- 0.31911 0.32660 0.33276 0.33470 0.34372 Eigenvalues --- 0.34437 0.34541 0.34619 0.34857 0.35269 Eigenvalues --- 0.35306 0.35376 0.35412 0.35501 0.35552 Eigenvalues --- 0.35651 0.35787 0.35875 0.36048 0.36162 Eigenvalues --- 0.36619 0.39124 0.41441 0.41831 0.42240 Eigenvalues --- 0.42420 0.42928 0.44725 0.45113 0.45961 Eigenvalues --- 0.46488 0.46615 0.46768 0.47128 0.47457 Eigenvalues --- 0.47876 0.48013 0.48566 0.49930 0.51750 Eigenvalues --- 0.52099 0.52920 0.54394 0.55005 0.59137 Eigenvalues --- 0.62660 0.63797 1.21995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.37319720D-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= 1.43254153D-03 Quartic linear search produced a step of -0.25095. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31774 -0.00000 0.00000 -0.00001 -0.00000 3.31773 R2 3.23208 -0.00000 -0.00000 0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 -0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00001 -0.00000 2.54019 R5 2.66882 -0.00000 0.00000 -0.00001 -0.00000 2.66882 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00001 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73796 R9 2.54287 0.00000 -0.00000 0.00000 0.00000 2.54287 R10 2.45931 0.00000 -0.00000 0.00001 0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 -0.00000 0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 -0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 -0.00000 0.00000 2.56181 R15 2.21003 0.00000 -0.00000 0.00000 0.00000 2.21004 R16 2.94470 -0.00000 -0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 -0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 -0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06686 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63649 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 -0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 -0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 -0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05128 R45 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65492 -0.00000 -0.00000 0.00000 0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 -0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 -0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 -0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 -0.00000 0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 -0.00000 -0.00000 -0.00001 1.78027 A8 1.78547 -0.00000 -0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 0.00000 1.86458 A10 1.89861 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 -0.00000 0.00001 0.00001 1.93294 A12 1.92262 -0.00000 -0.00000 -0.00001 -0.00001 1.92262 A13 1.91542 0.00000 0.00000 -0.00001 -0.00000 1.91541 A14 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 -0.00000 0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00001 -0.00000 1.92990 A19 1.90619 -0.00000 -0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 -0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 -0.00000 0.00000 0.00000 1.93246 A22 1.89979 0.00000 0.00000 0.00000 0.00001 1.89980 A23 1.87574 -0.00000 -0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00001 -0.00000 1.89810 A25 1.95715 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 -0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 -0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 -0.00000 0.00000 0.00000 1.89480 A34 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 -0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 -0.00000 0.00001 0.00000 2.11147 A38 2.18479 0.00000 0.00000 -0.00001 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 -0.00000 0.00000 0.00000 2.13356 A43 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 -0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 -0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 -0.00000 0.00001 0.00000 2.11278 A50 2.12502 -0.00000 0.00000 -0.00001 -0.00001 2.12501 A51 2.06621 0.00000 -0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 -0.00000 0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25108 0.00000 -0.00000 0.00001 0.00000 2.25109 A60 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 -0.00000 0.00000 0.00000 2.08395 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00001 0.00001 2.01541 A67 2.11547 -0.00000 0.00000 -0.00001 -0.00001 2.11547 A68 2.15227 -0.00000 -0.00000 0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 -0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09838 -0.00000 -0.00000 0.00000 0.00000 2.09838 A75 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 -0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 -0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14222 -0.00000 -0.00000 -0.00001 -0.00001 3.14220 A85 3.14216 0.00000 0.00000 0.00001 0.00001 3.14217 D1 0.00804 -0.00000 -0.00002 -0.00002 -0.00004 0.00800 D2 -3.12963 -0.00000 -0.00001 -0.00001 -0.00001 -3.12964 D3 -0.00651 0.00000 0.00001 0.00002 0.00003 -0.00648 D4 -3.13634 0.00000 0.00001 0.00001 0.00002 -3.13633 D5 -2.87993 0.00000 0.00001 -0.00003 -0.00002 -2.87996 D6 -0.80485 -0.00000 0.00001 -0.00004 -0.00003 -0.80488 D7 1.31800 -0.00000 0.00001 -0.00003 -0.00002 1.31798 D8 3.00427 -0.00000 -0.00001 0.00001 0.00000 3.00427 D9 0.01587 -0.00000 -0.00001 -0.00000 -0.00001 0.01586 D10 -1.03732 -0.00000 -0.00002 0.00004 0.00002 -1.03729 D11 1.04829 -0.00000 -0.00002 0.00004 0.00002 1.04831 D12 3.10293 -0.00000 -0.00002 0.00004 0.00002 3.10295 D13 1.91572 0.00000 -0.00002 0.00006 0.00004 1.91576 D14 -2.28186 0.00000 -0.00002 0.00006 0.00004 -2.28182 D15 -0.22722 0.00000 -0.00002 0.00006 0.00004 -0.22718 D16 -0.02262 -0.00000 0.00000 -0.00001 -0.00001 -0.02263 D17 3.12914 0.00000 0.00000 0.00001 0.00001 3.12915 D18 -2.99076 -0.00000 0.00001 -0.00003 -0.00002 -2.99078 D19 0.16100 0.00000 0.00000 -0.00001 -0.00000 0.16099 D20 -0.00711 0.00000 0.00001 0.00002 0.00003 -0.00707 D21 3.13037 0.00000 0.00000 0.00000 0.00001 3.13037 D22 0.00194 -0.00000 -0.00000 -0.00001 -0.00001 0.00193 D23 3.13947 -0.00000 -0.00001 -0.00000 -0.00001 3.13946 D24 -0.00461 0.00000 0.00001 0.00002 0.00003 -0.00459 D25 3.12840 -0.00000 0.00000 -0.00000 0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00002 0.00002 0.01823 D27 -3.13411 0.00000 0.00001 -0.00000 0.00000 -3.13411 D28 -0.00828 -0.00000 -0.00001 -0.00002 -0.00003 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95122 0.00000 0.00001 -0.00002 -0.00001 -0.95122 D31 1.21841 0.00000 0.00002 -0.00003 -0.00001 1.21840 D32 -3.01939 0.00000 0.00001 -0.00002 -0.00001 -3.01940 D33 -3.01062 -0.00000 0.00001 -0.00002 -0.00001 -3.01063 D34 -0.84100 -0.00000 0.00001 -0.00002 -0.00001 -0.84101 D35 1.20439 -0.00000 0.00001 -0.00002 -0.00001 1.20438 D36 1.14532 0.00000 0.00001 -0.00001 -0.00000 1.14532 D37 -2.96824 0.00000 0.00001 -0.00002 -0.00001 -2.96825 D38 -0.92285 0.00000 0.00001 -0.00002 -0.00001 -0.92286 D39 1.28105 0.00000 -0.00000 0.00001 0.00001 1.28106 D40 -0.80557 -0.00000 -0.00000 0.00001 0.00000 -0.80557 D41 -2.90722 -0.00000 -0.00001 0.00001 0.00001 -2.90722 D42 -2.96382 0.00000 0.00000 0.00001 0.00001 -2.96382 D43 1.23274 -0.00000 -0.00000 0.00000 0.00000 1.23274 D44 -0.86891 0.00000 -0.00000 0.00001 0.00001 -0.86891 D45 -0.84443 0.00000 0.00000 -0.00000 -0.00000 -0.84443 D46 -2.93105 -0.00000 -0.00000 -0.00001 -0.00001 -2.93106 D47 1.25048 -0.00000 -0.00000 -0.00000 -0.00000 1.25048 D48 -3.05533 -0.00000 -0.00000 0.00000 0.00000 -3.05533 D49 0.07509 -0.00000 -0.00001 0.00002 0.00001 0.07510 D50 1.17344 -0.00000 -0.00000 0.00000 0.00000 1.17344 D51 -1.97933 -0.00000 -0.00001 0.00002 0.00001 -1.97932 D52 -0.95022 0.00000 -0.00000 0.00001 0.00001 -0.95020 D53 2.18020 0.00000 -0.00001 0.00003 0.00002 2.18022 D54 1.11694 -0.00000 -0.00001 0.00003 0.00002 1.11696 D55 -0.98180 -0.00000 -0.00001 0.00003 0.00002 -0.98178 D56 -3.07467 -0.00000 -0.00001 0.00003 0.00002 -3.07465 D57 -1.06848 0.00000 -0.00001 0.00003 0.00002 -1.06846 D58 3.11597 0.00000 -0.00001 0.00003 0.00002 3.11599 D59 1.02309 0.00000 -0.00001 0.00003 0.00002 1.02311 D60 -3.13251 0.00000 -0.00001 0.00003 0.00002 -3.13249 D61 1.05194 0.00000 -0.00001 0.00003 0.00002 1.05196 D62 -1.04094 0.00000 -0.00001 0.00003 0.00002 -1.04091 D63 1.78012 -0.00000 -0.00000 -0.00002 -0.00002 1.78010 D64 -1.35708 0.00000 0.00001 0.00000 0.00001 -1.35707 D65 -2.32877 -0.00000 0.00000 -0.00002 -0.00002 -2.32878 D66 0.81722 0.00000 0.00001 0.00000 0.00001 0.81723 D67 -0.24794 -0.00000 0.00000 -0.00002 -0.00002 -0.24795 D68 2.89805 0.00000 0.00001 0.00000 0.00001 2.89806 D69 -0.00035 0.00000 -0.00000 0.00001 0.00000 -0.00034 D70 3.12790 0.00000 -0.00000 0.00001 0.00001 3.12791 D71 -3.13126 0.00000 0.00000 -0.00001 -0.00000 -3.13127 D72 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D73 -3.13054 -0.00000 0.00000 -0.00001 -0.00001 -3.13055 D74 0.01702 -0.00000 0.00000 -0.00001 -0.00001 0.01701 D75 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D76 -3.13508 -0.00000 -0.00000 0.00000 0.00000 -3.13508 D77 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13214 D78 -0.00730 0.00000 0.00000 0.00000 0.00000 -0.00729 D79 0.00366 -0.00000 -0.00000 0.00000 0.00000 0.00366 D80 -3.13577 -0.00000 -0.00000 0.00000 -0.00000 -3.13577 D81 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D83 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D84 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D85 0.00414 -0.00000 -0.00001 -0.00001 -0.00002 0.00411 D86 3.13270 -0.00000 -0.00000 -0.00000 -0.00000 3.13270 D87 -3.13308 -0.00000 -0.00001 -0.00001 -0.00002 -3.13310 D88 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13388 -0.00000 -0.00001 0.00001 -0.00000 3.13388 D90 -0.00812 -0.00000 -0.00001 0.00001 -0.00000 -0.00812 D91 -0.01228 -0.00000 -0.00001 0.00001 -0.00000 -0.01228 D92 3.12891 -0.00000 -0.00001 0.00001 -0.00000 3.12890 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 -0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13957 D102 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D104 3.13936 -0.00000 -0.00000 0.00000 -0.00000 3.13936 D105 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 -0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D112 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D114 3.14069 -0.00000 -0.00000 0.00000 0.00000 3.14069 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.083047D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762200 -1.455509 2.590416 2 9 0 -3.561685 -1.047627 1.718889 3 9 0 -6.947765 -0.992696 -1.522055 4 8 0 -0.807743 0.398572 -1.194457 5 7 0 -2.257225 1.996793 0.867241 6 7 0 1.600895 -1.023166 0.196071 7 7 0 -2.030889 2.790838 -0.214849 8 7 0 -3.938789 3.410047 0.846388 9 7 0 8.794551 0.586656 -1.735910 10 6 0 -1.523917 -0.145668 -0.105686 11 6 0 -0.842167 -1.500810 0.250677 12 6 0 -1.428481 0.829450 1.090202 13 6 0 -2.985909 -0.386741 -0.484977 14 6 0 -0.760088 -2.410654 -0.970251 15 6 0 0.517477 -1.308869 0.858083 16 6 0 -3.939337 -0.824421 0.434754 17 6 0 -3.439271 -0.162831 -1.786858 18 6 0 2.690366 -0.894873 1.030002 19 6 0 -5.271847 -1.035281 0.121229 20 6 0 -4.765912 -0.361733 -2.155306 21 6 0 -3.400539 2.371611 1.469790 22 6 0 2.418409 -1.092995 2.364955 23 6 0 -5.660426 -0.796004 -1.188921 24 6 0 3.998608 -0.576512 0.455481 25 6 0 -3.068733 3.618140 -0.172184 26 6 0 5.138400 -0.426001 1.262416 27 6 0 4.132253 -0.415484 -0.932914 28 6 0 6.369766 -0.127398 0.707157 29 6 0 5.359257 -0.116889 -1.500681 30 6 0 6.491220 0.029648 -0.683669 31 6 0 7.755738 0.335706 -1.260913 32 1 0 -1.480726 -1.969827 1.007748 33 1 0 -0.388620 1.150112 1.200328 34 1 0 -1.755699 0.368901 2.023133 35 1 0 -0.120337 -1.965520 -1.733687 36 1 0 -1.752259 -2.572944 -1.399045 37 1 0 -0.343052 -3.381628 -0.694382 38 1 0 -1.067908 1.334635 -1.263295 39 1 0 -2.717989 0.172118 -2.524599 40 1 0 -5.975993 -1.370812 0.872196 41 1 0 -5.105946 -0.185740 -3.169085 42 1 0 -3.784282 1.870268 2.347729 43 1 0 3.092635 -1.056539 3.208766 44 1 0 -3.189310 4.403716 -0.904937 45 1 0 5.064191 -0.542824 2.339051 46 1 0 3.254112 -0.529232 -1.559048 47 1 0 7.242976 -0.013751 1.340626 48 1 0 5.451391 0.004588 -2.574839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429662 0.000000 3 F 8.750439 4.687460 0.000000 4 O 4.497511 4.261839 6.304190 0.000000 5 N 4.899454 3.419855 6.053672 2.984276 0.000000 6 N 2.573562 5.382547 8.719661 3.123532 4.945272 7 N 5.805370 4.562509 6.340314 2.859834 1.361123 8 N 6.986743 4.557886 5.835032 4.799737 2.196675 9 N 9.349129 12.933796 15.822788 9.619387 11.441444 10 C 3.769746 2.880122 5.669364 1.412276 2.464643 11 C 2.837327 3.123587 6.378016 2.386892 3.823057 12 C 3.502965 2.910193 6.372331 2.406375 1.448868 13 C 4.964739 2.371774 4.139929 2.421670 2.835614 14 C 3.988485 4.115612 6.372005 2.818562 5.004337 15 C 1.755669 4.177176 7.841866 2.980685 4.315838 16 C 5.210528 1.356998 3.592779 3.735896 3.312973 17 C 6.203539 3.617749 3.615015 2.755185 3.620144 18 C 2.543036 6.291744 9.970764 4.342579 5.732965 19 C 6.533238 2.340368 2.347531 4.869824 4.340270 20 C 7.367377 4.114608 2.357881 4.143476 4.581696 21 C 5.764637 3.432085 5.731711 4.208762 1.345630 22 C 1.710344 6.015063 10.141209 5.030134 5.800991 23 C 7.481207 3.594911 1.344213 4.997556 4.858939 24 C 3.975540 7.679595 11.131350 5.174369 6.776938 25 C 6.931805 5.058512 6.174857 4.064817 2.089908 26 C 4.687707 8.734201 12.415708 6.486353 7.792392 27 C 4.985255 8.162619 11.110673 5.013447 7.062936 28 C 6.062619 10.025176 13.530513 7.443751 8.886101 29 C 6.297770 9.529696 12.338164 6.196076 8.251394 30 C 6.763653 10.392002 13.503866 7.326109 9.100015 31 C 8.182345 11.784604 14.765699 8.563970 10.370520 32 H 2.792862 2.384652 6.102721 3.303321 4.044350 33 H 3.169541 3.894523 7.417910 2.544695 2.078341 34 H 3.160712 2.315318 6.432717 3.354457 2.058554 35 H 4.442618 4.960411 6.899634 2.520363 5.199138 36 H 4.846336 3.914349 5.431906 3.124720 5.125772 37 H 3.965025 4.650918 7.072078 3.841345 5.918627 38 H 5.097577 4.559333 6.328993 0.973980 2.528263 39 H 6.397208 4.495197 4.500322 2.338717 3.878958 40 H 6.954329 2.578802 2.611466 5.840597 5.016973 41 H 8.319814 5.198065 2.599266 4.766038 5.400980 42 H 5.638279 2.993175 5.760158 4.855178 2.130671 43 H 2.443862 6.819076 11.099297 6.059594 6.589885 44 H 7.884316 6.061375 6.605156 4.668711 3.130922 45 H 4.404919 8.662861 12.625277 6.917479 7.887903 46 H 4.928049 7.580811 10.212466 4.182394 6.530124 47 H 6.755820 10.860602 14.509666 8.450487 9.722150 48 H 7.127430 10.038864 12.483669 6.421638 8.674074 6 7 8 9 10 6 N 0.000000 7 N 5.282551 0.000000 8 N 7.124914 2.269301 0.000000 9 N 7.620549 11.151780 13.295780 0.000000 10 C 3.259680 2.981946 4.402404 10.472092 0.000000 11 C 2.489916 4.477501 5.836134 10.058349 1.558265 12 C 3.661800 2.431686 3.608404 10.609253 1.545999 13 C 4.680560 3.328970 4.134744 11.886614 1.529509 14 C 2.976520 5.407503 6.876401 10.042970 2.541864 15 C 1.301415 4.944992 6.490502 8.878725 2.539523 16 C 5.548931 4.139354 4.254428 12.994415 2.566522 17 C 5.484109 3.630277 4.466426 12.256864 2.548570 18 C 1.377986 6.117546 7.906438 6.863401 4.428463 19 C 6.873160 5.025529 4.697216 14.280868 3.858740 20 C 6.819289 4.602654 4.890871 13.600055 3.841634 21 C 6.177476 2.211267 1.325403 12.735101 3.512908 22 C 2.318893 6.444828 7.937091 7.764890 4.747993 23 C 7.395714 5.194977 4.979697 14.531253 4.325163 24 C 2.452717 6.938532 8.890880 5.399651 5.567658 25 C 6.594146 1.327919 1.355651 12.343931 4.069045 26 C 3.742678 7.995566 9.863251 4.835584 6.807111 27 C 2.837544 6.984299 9.107268 4.835919 5.722706 28 C 4.879113 8.940761 10.899506 3.515399 7.935445 29 C 4.222036 8.045029 10.217714 3.514479 7.023170 30 C 5.079137 8.970525 11.070378 2.592837 8.037862 31 C 6.469268 10.143963 12.274130 1.169500 9.363668 32 H 3.324361 4.945842 5.917023 10.938217 2.137559 33 H 3.112850 2.718779 4.223303 9.657619 2.161855 34 H 4.067276 3.309089 3.924179 11.202036 2.202356 35 H 2.752206 5.346028 7.080543 9.273017 2.816431 36 H 4.023662 5.500010 6.754189 11.015070 2.759816 37 H 3.183423 6.417016 7.837739 10.016379 3.494631 38 H 3.848569 2.036443 4.123113 9.902067 1.933726 39 H 5.242472 3.558756 4.830951 11.546967 2.716235 40 H 7.614935 5.836509 5.196872 15.126231 4.719980 41 H 7.550317 5.200336 5.515067 13.995514 4.713486 42 H 6.480874 3.238618 2.156112 13.287243 3.897755 43 H 3.361954 7.264569 8.658647 7.724102 5.755679 44 H 7.321840 2.102269 2.148542 12.604499 4.910115 45 H 4.100915 8.244748 9.945194 5.638848 7.038298 46 H 2.461207 6.384432 8.546454 5.654463 5.008887 47 H 5.844827 9.812736 11.704637 3.497563 8.886374 48 H 4.853920 8.325699 10.558287 3.495616 7.400960 11 12 13 14 15 11 C 0.000000 12 C 2.545325 0.000000 13 C 2.525464 2.527032 0.000000 14 C 1.524867 3.897498 3.047293 0.000000 15 C 1.501471 2.900524 3.863657 2.487752 0.000000 16 C 3.175507 3.077222 1.395168 3.820707 4.503009 17 C 3.561837 3.647653 1.396627 3.591319 4.895402 18 C 3.667874 4.465626 5.896903 4.266642 2.218647 19 C 4.455955 4.380364 2.452264 4.841379 5.842438 20 C 4.741522 4.805277 2.441113 4.652855 6.155630 21 C 4.798661 2.532066 3.406103 5.982962 5.410265 22 C 3.907408 4.485460 6.150412 4.791938 2.435325 23 C 5.077875 5.074038 2.795724 5.164129 6.528380 24 C 4.932481 5.642065 7.050103 5.295467 3.580043 25 C 5.598219 3.472872 4.017931 6.504853 6.180434 26 C 6.160033 6.688030 8.310194 6.611793 4.721850 27 C 5.227205 6.046869 7.132300 5.283663 4.131877 28 C 7.355720 7.866063 9.434888 7.672143 5.972264 29 C 6.590914 7.326774 8.411080 6.556607 5.516104 30 C 7.549429 8.155242 9.488353 7.656283 6.313021 31 C 8.920856 9.493229 10.793841 8.952445 7.719274 32 H 1.095851 2.800979 2.645745 2.150843 2.109996 33 H 2.852180 1.093738 3.456600 4.186700 2.642864 34 H 2.733488 1.090659 2.893963 4.204463 3.056073 35 H 2.162104 4.182995 3.501903 1.090991 2.748685 36 H 2.167792 4.228175 2.671497 1.092981 3.441543 37 H 2.163269 4.700647 3.999737 1.092160 2.728918 38 H 3.222238 2.433963 2.692145 3.769326 3.741898 39 H 3.744270 3.893803 2.131705 3.594453 4.909593 40 H 5.172944 5.056535 3.427960 5.628636 6.493781 41 H 5.621743 5.718032 3.426280 5.354587 7.007310 42 H 4.941440 2.866091 3.708869 6.203308 5.552575 43 H 4.942705 5.337205 7.144303 5.843054 3.495829 44 H 6.458169 4.456060 4.813130 7.234710 7.034354 45 H 6.337516 6.752596 8.532503 6.954315 4.842798 46 H 4.582420 5.548984 6.333388 4.472162 3.733567 47 H 8.292700 8.715954 10.397213 8.668006 6.866040 48 H 7.061065 7.838722 8.701075 6.854967 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371356 0.000000 18 C 6.656744 6.785501 0.000000 19 C 1.385043 2.785731 8.015137 0.000000 20 C 2.757847 1.391149 8.125670 2.427395 0.000000 21 C 3.402385 4.126821 6.925493 4.114282 4.740963 22 C 6.649717 7.239832 1.376704 8.011096 8.519505 23 C 2.366279 2.385785 8.641130 1.387350 1.386595 24 C 7.941842 7.779540 1.463873 9.287816 9.147631 25 C 4.567568 4.127979 7.414834 5.156949 4.759473 26 C 9.124093 9.107347 2.503343 10.490318 10.477612 27 C 8.196847 7.623714 2.482315 9.483272 8.981897 28 C 10.336230 10.121194 3.772431 11.691652 11.500084 29 C 9.524198 8.803300 3.759334 10.793257 10.149262 30 C 10.525057 9.993434 4.270585 11.838567 11.359662 31 C 11.874172 11.218439 5.693910 13.172239 12.572911 32 H 2.772191 3.861470 4.307439 4.003984 4.835631 33 H 4.134305 4.466941 3.700152 5.457683 5.718972 34 H 2.952157 4.199188 4.727677 4.237010 5.201399 35 H 4.537510 3.777278 4.084644 5.553747 4.932673 36 H 3.347157 2.967330 5.334146 4.130755 3.813592 37 H 4.554945 4.597905 4.284749 5.519383 5.551195 38 H 3.973663 2.853048 4.935032 5.020609 4.165163 39 H 3.352992 1.084759 6.559266 3.870454 2.148340 40 H 2.153570 3.868429 8.680852 1.082753 3.412961 41 H 3.841426 2.165383 8.883563 3.402266 1.083672 42 H 3.308302 4.620318 7.162645 3.951248 5.120815 43 H 7.562913 8.271684 2.221480 8.916159 9.540062 44 H 5.448920 4.657641 8.147983 5.913769 5.172872 45 H 9.207017 9.459195 2.733604 10.582765 10.810317 46 H 7.470481 6.707273 2.674823 8.704676 8.043903 47 H 11.248195 11.131656 4.647485 12.615516 12.512235 48 H 9.895993 8.927083 4.628948 11.105761 10.232472 21 22 23 24 25 21 C 0.000000 22 C 6.831176 0.000000 23 C 4.712708 8.830957 0.000000 24 C 8.029173 2.531774 9.800468 0.000000 25 C 2.088063 7.664242 5.218745 8.242353 0.000000 26 C 8.987942 3.009788 11.079738 1.404608 9.261219 27 C 8.383545 3.777860 9.803412 1.404077 8.288729 28 C 10.113630 4.392483 12.197035 2.426404 10.192525 29 C 9.578640 4.954242 11.044990 2.426765 9.313772 30 C 10.390817 5.209821 12.190139 2.806815 10.224070 31 C 11.664654 6.608721 13.464004 4.230151 11.363488 32 H 4.769408 4.220675 4.865501 5.680618 5.927848 33 H 3.261338 3.777208 6.106375 4.773237 3.893322 34 H 2.650006 4.435895 5.188562 6.038492 4.135339 35 H 6.311314 4.899531 5.688332 4.866981 6.504505 36 H 5.949425 5.809683 4.298306 6.363763 6.447310 37 H 6.865248 4.714133 5.933337 5.295363 7.529860 38 H 3.739818 5.586769 5.063238 5.681219 3.226178 39 H 4.610725 7.203530 3.373312 7.386068 4.187116 40 H 4.582119 8.530620 2.162912 10.014850 5.867924 41 H 5.564856 9.384276 2.144976 9.807297 5.253680 42 H 1.081380 6.874198 4.810074 8.375005 3.149132 43 H 7.545698 1.080707 9.799164 2.937991 8.440729 44 H 3.132634 8.506030 5.764039 8.849835 1.081015 45 H 8.994509 2.702503 11.292834 2.164356 9.474406 46 H 7.865947 4.051423 8.926206 2.148217 7.687812 47 H 10.908301 5.048808 13.172255 3.409708 11.036782 48 H 10.015911 5.899597 11.226495 3.410439 9.561539 26 27 28 29 30 26 C 0.000000 27 C 2.414937 0.000000 28 C 1.383380 2.789138 0.000000 29 C 2.789092 1.384578 2.428124 0.000000 30 C 2.413501 2.413502 1.404924 1.403682 0.000000 31 C 3.714545 3.715039 2.451261 2.450603 1.423337 32 H 6.801550 6.139029 8.069395 7.517377 8.391109 33 H 5.747689 5.238330 6.895725 6.476019 7.220601 34 H 6.981344 6.634866 8.246290 7.954612 8.686400 35 H 6.245084 4.596561 7.173413 5.787718 6.985408 36 H 7.692459 6.284854 8.739799 7.524373 8.674111 37 H 6.527718 5.374315 7.590537 6.620042 7.638337 38 H 6.928009 5.496702 7.831936 6.593308 7.692813 39 H 8.741972 7.057234 9.649935 8.147014 9.392489 40 H 11.161302 10.312502 12.409314 11.648637 12.641732 41 H 11.164343 9.507763 12.112829 10.597584 11.862460 42 H 9.277123 8.868980 10.477922 10.117478 10.870290 43 H 2.893270 4.318017 4.226221 5.310311 5.280269 44 H 9.867844 8.765315 10.700737 9.688590 10.625163 45 H 1.085493 3.404479 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873559 2.145942 3.399633 47 H 2.145998 3.873883 1.084755 3.410581 2.159813 48 H 3.874003 2.147674 3.410620 1.084925 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786448 0.000000 33 H 8.547018 3.311163 0.000000 34 H 10.062480 2.564423 1.776571 0.000000 35 H 8.218985 3.060415 4.288074 4.715678 0.000000 36 H 9.943909 2.496023 4.741033 4.512844 1.773166 37 H 8.929162 2.486912 4.912095 4.842203 1.770627 38 H 8.880011 4.030822 2.562210 3.493753 3.465570 39 H 10.550954 4.312334 4.500835 4.652590 3.455841 40 H 14.000814 4.537027 6.138523 4.707667 6.436847 41 H 13.012915 5.811293 6.567301 6.204104 5.484914 42 H 12.188078 4.674211 3.655910 2.544526 6.692960 43 H 6.607640 5.156957 4.585005 5.190757 5.964669 44 H 11.682016 6.870202 4.781416 5.187346 7.118468 45 H 4.579954 6.829688 5.822016 6.887812 6.744671 46 H 4.593652 5.575163 4.868659 6.223895 3.671557 47 H 2.674519 8.946508 7.721108 9.032629 8.214571 48 H 2.673211 8.049067 7.047683 8.556648 5.969340 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969374 4.805436 0.000000 39 H 3.120076 4.649639 2.380147 0.000000 40 H 4.944045 6.182845 5.997421 4.953124 0.000000 41 H 4.480960 6.246841 4.716919 2.499153 4.300387 42 H 6.157074 6.977028 4.550285 5.268802 4.181554 43 H 6.855976 5.696012 6.559509 8.254964 9.370077 44 H 7.140241 8.291991 3.748070 4.555422 6.653494 45 H 8.034846 6.819003 7.355568 9.204812 11.167940 46 H 5.409816 4.671552 4.716071 6.090170 9.581964 47 H 9.745231 8.545857 8.813021 10.686222 13.296697 48 H 7.740719 6.969802 6.781624 8.171252 12.014944 41 42 43 44 45 41 H 0.000000 42 H 6.034004 0.000000 43 H 10.423628 7.523269 0.000000 44 H 5.464702 4.165596 9.284383 0.000000 45 H 11.571463 9.171617 2.215252 10.154407 0.000000 46 H 8.520609 8.399970 4.799602 8.141224 4.297877 47 H 13.147735 11.232284 4.669334 11.549422 2.454358 48 H 10.575761 10.630621 6.335599 9.838832 4.959425 46 47 48 46 H 0.000000 47 H 4.958313 0.000000 48 H 2.478877 4.305924 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935711 0.0605563 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8672798264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000000 0.000005 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000005283 -0.000002276 2 9 -0.000000199 -0.000002989 -0.000001985 3 9 -0.000000567 0.000001864 -0.000002806 4 8 -0.000000836 0.000001813 0.000000263 5 7 -0.000002264 -0.000001490 0.000002447 6 7 0.000000298 -0.000000915 -0.000001039 7 7 -0.000000557 -0.000000165 0.000004621 8 7 -0.000001061 -0.000002135 0.000004564 9 7 -0.000000233 0.000003287 0.000002660 10 6 -0.000000303 0.000000421 -0.000000250 11 6 0.000000207 -0.000000342 -0.000002262 12 6 0.000000591 -0.000002429 0.000000794 13 6 0.000000875 0.000000792 -0.000000292 14 6 0.000000392 0.000001947 -0.000003159 15 6 -0.000000531 -0.000000239 -0.000001872 16 6 0.000000895 -0.000000306 -0.000001687 17 6 0.000000800 0.000002611 -0.000000113 18 6 0.000000655 -0.000001467 -0.000001016 19 6 -0.000001076 -0.000000690 -0.000003128 20 6 0.000000238 0.000003040 -0.000001399 21 6 0.000001045 -0.000001990 0.000004194 22 6 -0.000001222 -0.000003061 -0.000001239 23 6 0.000001486 0.000001415 -0.000000555 24 6 -0.000000445 -0.000000687 -0.000000610 25 6 0.000001088 0.000000315 0.000005524 26 6 -0.000000237 -0.000001654 -0.000000074 27 6 0.000000178 0.000001594 0.000001126 28 6 -0.000000334 -0.000000708 -0.000000005 29 6 0.000000398 0.000002815 0.000000572 30 6 -0.000000074 0.000001447 0.000002004 31 6 0.000001017 0.000002521 0.000001160 32 1 -0.000000025 -0.000002066 -0.000002959 33 1 -0.000000202 -0.000001996 0.000002088 34 1 -0.000000639 -0.000003424 0.000000577 35 1 0.000000279 0.000002558 -0.000003065 36 1 0.000000253 0.000001991 -0.000004403 37 1 0.000000336 0.000000846 -0.000005350 38 1 -0.000000196 0.000001721 0.000002228 39 1 0.000000334 0.000004018 -0.000000285 40 1 0.000000197 -0.000001761 -0.000002770 41 1 0.000000555 0.000004759 -0.000000774 42 1 -0.000000651 -0.000004287 0.000002605 43 1 -0.000000563 -0.000004891 -0.000000915 44 1 -0.000000369 0.000001248 0.000006778 45 1 -0.000000233 -0.000003403 0.000000219 46 1 0.000000160 0.000002647 -0.000000393 47 1 -0.000000172 -0.000001712 0.000001216 48 1 0.000000387 0.000004420 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002016 RMS 0.000000287 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 19 20 DE= -2.31D-10 DEPred=-3.08D-10 R= 7.48D-01 Trust test= 7.48D-01 RLast= 1.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00233 0.00391 0.00514 0.00673 Eigenvalues --- 0.00721 0.00989 0.01353 0.01475 0.01547 Eigenvalues --- 0.01699 0.01802 0.01874 0.02028 0.02041 Eigenvalues --- 0.02100 0.02118 0.02127 0.02148 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02227 Eigenvalues --- 0.02238 0.02256 0.02260 0.02271 0.02327 Eigenvalues --- 0.02448 0.02466 0.02768 0.02990 0.03893 Eigenvalues --- 0.04190 0.04885 0.04978 0.05137 0.05439 Eigenvalues --- 0.05629 0.05672 0.05913 0.06182 0.06809 Eigenvalues --- 0.07605 0.07661 0.08349 0.09263 0.12706 Eigenvalues --- 0.14800 0.15272 0.15627 0.15994 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16019 0.16040 0.16142 0.16286 0.17073 Eigenvalues --- 0.17909 0.19188 0.19536 0.21415 0.21979 Eigenvalues --- 0.22529 0.22820 0.22992 0.23348 0.23956 Eigenvalues --- 0.24074 0.24392 0.24529 0.24856 0.24963 Eigenvalues --- 0.25045 0.25290 0.26014 0.26224 0.26847 Eigenvalues --- 0.27397 0.28280 0.28977 0.30325 0.30709 Eigenvalues --- 0.32139 0.32546 0.33238 0.33584 0.34375 Eigenvalues --- 0.34432 0.34540 0.34640 0.34871 0.35302 Eigenvalues --- 0.35330 0.35381 0.35413 0.35513 0.35574 Eigenvalues --- 0.35649 0.35772 0.35888 0.35993 0.36282 Eigenvalues --- 0.36745 0.39125 0.41475 0.41873 0.42050 Eigenvalues --- 0.42357 0.42925 0.44634 0.45107 0.45994 Eigenvalues --- 0.46555 0.46696 0.46854 0.47058 0.47553 Eigenvalues --- 0.47927 0.48146 0.48518 0.50298 0.51338 Eigenvalues --- 0.52112 0.52931 0.54508 0.55269 0.59400 Eigenvalues --- 0.62645 0.62838 1.22197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.52305842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41038588D-03 Quartic linear search produced a step of -0.20192. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54019 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66882 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 -0.00000 0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73796 0.00000 0.00000 -0.00000 0.00000 2.73796 R9 2.54287 -0.00000 -0.00000 0.00000 -0.00000 2.54287 R10 2.45932 0.00000 -0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 -0.00000 0.00000 0.00000 2.56181 R15 2.21004 -0.00000 -0.00000 0.00000 -0.00000 2.21004 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 -0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 -0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 -0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 -0.00000 0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 -0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 -0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 0.00000 2.61421 R44 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R45 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R47 2.65492 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 -0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 -0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 -0.00000 -0.00000 1.78026 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 -0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 -0.00000 -0.00000 -0.00001 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 0.00000 1.91541 A14 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 -0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92990 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 -0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 -0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89810 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 -0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 -0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93248 0.00000 -0.00000 0.00000 0.00000 1.93248 A32 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A33 1.89480 -0.00000 -0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 -0.00000 0.00000 0.00000 1.98692 A37 2.11147 -0.00000 -0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 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0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 -0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 -0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 -0.00000 0.00000 0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 -0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 -0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 -0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 0.00000 2.07351 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 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0.00000 -3.14060 D119 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.149553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762193 -1.455578 2.590392 2 9 0 -3.561668 -1.047601 1.718905 3 9 0 -6.947787 -0.992667 -1.522000 4 8 0 -0.807760 0.398551 -1.194493 5 7 0 -2.257198 1.996788 0.867222 6 7 0 1.600892 -1.023176 0.196059 7 7 0 -2.030870 2.790828 -0.214872 8 7 0 -3.938758 3.410047 0.846384 9 7 0 8.794551 0.586709 -1.735864 10 6 0 -1.523915 -0.145679 -0.105706 11 6 0 -0.842171 -1.500825 0.250653 12 6 0 -1.428455 0.829442 1.090177 13 6 0 -2.985913 -0.386741 -0.484973 14 6 0 -0.760094 -2.410666 -0.970277 15 6 0 0.517472 -1.308893 0.858063 16 6 0 -3.939334 -0.824402 0.434773 17 6 0 -3.439288 -0.162836 -1.786850 18 6 0 2.690359 -0.894891 1.029996 19 6 0 -5.271849 -1.035252 0.121266 20 6 0 -4.765936 -0.361729 -2.155281 21 6 0 -3.400499 2.371617 1.469789 22 6 0 2.418397 -1.093037 2.364945 23 6 0 -5.660441 -0.795984 -1.188881 24 6 0 3.998601 -0.576513 0.455485 25 6 0 -3.068710 3.618134 -0.172197 26 6 0 5.138382 -0.425970 1.262431 27 6 0 4.132259 -0.415500 -0.932910 28 6 0 6.369749 -0.127353 0.707180 29 6 0 5.359263 -0.116891 -1.500668 30 6 0 6.491216 0.029676 -0.683646 31 6 0 7.755735 0.335749 -1.260880 32 1 0 -1.480732 -1.969844 1.007721 33 1 0 -0.388591 1.150098 1.200287 34 1 0 -1.755665 0.368899 2.023113 35 1 0 -0.120333 -1.965538 -1.733708 36 1 0 -1.752264 -2.572942 -1.399080 37 1 0 -0.343072 -3.381647 -0.694409 38 1 0 -1.067925 1.334613 -1.263333 39 1 0 -2.718013 0.172103 -2.524605 40 1 0 -5.975989 -1.370771 0.872243 41 1 0 -5.105979 -0.185739 -3.169058 42 1 0 -3.784232 1.870278 2.347735 43 1 0 3.092619 -1.056594 3.208760 44 1 0 -3.189295 4.403705 -0.904953 45 1 0 5.064164 -0.542776 2.339066 46 1 0 3.254127 -0.529271 -1.559052 47 1 0 7.242950 -0.013682 1.340658 48 1 0 5.451407 0.004574 -2.574827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750420 4.687460 0.000000 4 O 4.497544 4.261837 6.304179 0.000000 5 N 4.899476 3.419841 6.053664 2.984276 0.000000 6 N 2.573561 5.382535 8.719666 3.123547 4.945251 7 N 5.805400 4.562497 6.340307 2.859833 1.361122 8 N 6.986759 4.557863 5.835014 4.799733 2.196675 9 N 9.349129 12.933776 15.822812 9.619401 11.441396 10 C 3.769758 2.880123 5.669361 1.412275 2.464641 11 C 2.837324 3.123594 6.378014 2.386894 3.823056 12 C 3.502985 2.910187 6.372328 2.406376 1.448868 13 C 4.964734 2.371774 4.139929 2.421663 2.835607 14 C 3.988473 4.115637 6.372022 2.818554 5.004336 15 C 1.755668 4.177165 7.841862 2.980703 4.315832 16 C 5.210511 1.356998 3.592780 3.735890 3.312960 17 C 6.203537 3.617749 3.615015 2.755173 3.620140 18 C 2.543036 6.291722 9.970762 4.342601 5.732942 19 C 6.533217 2.340368 2.347531 4.869816 4.340258 20 C 7.367369 4.114608 2.357881 4.143464 4.581691 21 C 5.764648 3.432067 5.731706 4.208762 1.345630 22 C 1.710343 6.015032 10.141194 5.030161 5.800981 23 C 7.481190 3.594910 1.344214 4.997546 4.858930 24 C 3.975540 7.679572 11.131354 5.174388 6.776904 25 C 6.931830 5.058494 6.174843 4.064812 2.089906 26 C 4.687708 8.734167 12.415703 6.486364 7.792339 27 C 4.985255 8.162609 11.110696 5.013471 7.062915 28 C 6.062620 10.025143 13.530513 7.443761 8.886046 29 C 6.297770 9.529685 12.338190 6.196096 8.251365 30 C 6.763653 10.391980 13.503881 7.326123 9.099971 31 C 8.182345 11.784583 14.765718 8.563982 10.370472 32 H 2.792853 2.384661 6.102708 3.303321 4.044355 33 H 3.169580 3.894518 7.417907 2.544701 2.078343 34 H 3.160716 2.315310 6.432715 3.354459 2.058553 35 H 4.442607 4.960437 6.899668 2.520362 5.199140 36 H 4.846327 3.914389 5.431927 3.124694 5.125770 37 H 3.965006 4.650937 7.072085 3.841342 5.918625 38 H 5.097616 4.559324 6.328974 0.973980 2.528262 39 H 6.397216 4.495198 4.500321 2.338705 3.878958 40 H 6.954303 2.578802 2.611466 5.840590 5.016960 41 H 8.319807 5.198065 2.599266 4.766024 5.400975 42 H 5.638278 2.993155 5.760154 4.855178 2.130671 43 H 2.443860 6.819038 11.099276 6.059624 6.589877 44 H 7.884344 6.061355 6.605137 4.668704 3.130920 45 H 4.404920 8.662819 12.625260 6.917487 7.887842 46 H 4.928049 7.580814 10.212500 4.182425 6.530121 47 H 6.755820 10.860563 14.509660 8.450494 9.722085 48 H 7.127430 10.038861 12.483707 6.421660 8.674054 6 7 8 9 10 6 N 0.000000 7 N 5.282536 0.000000 8 N 7.124894 2.269302 0.000000 9 N 7.620551 11.151740 13.295729 0.000000 10 C 3.259676 2.981944 4.402400 10.472085 0.000000 11 C 2.489917 4.477500 5.836130 10.058353 1.558265 12 C 3.661774 2.431685 3.608403 10.609208 1.545998 13 C 4.680560 3.328964 4.134733 11.886618 1.529507 14 C 2.976529 5.407499 6.876399 10.042989 2.541864 15 C 1.301415 4.944992 6.490494 8.878728 2.539524 16 C 5.548927 4.139343 4.254407 12.994411 2.566520 17 C 5.484116 3.630274 4.466417 12.256885 2.548566 18 C 1.377986 6.117534 7.906415 6.863402 4.428459 19 C 6.873159 5.025518 4.697192 14.280873 3.858739 20 C 6.819297 4.602649 4.890859 13.600083 3.841631 21 C 6.177452 2.211267 1.325403 12.735044 3.512908 22 C 2.318892 6.444830 7.937078 7.764891 4.747992 23 C 7.395718 5.194969 4.979678 14.531271 4.325160 24 C 2.452717 6.938508 8.890846 5.399651 5.567652 25 C 6.594130 1.327919 1.355652 12.343888 4.069041 26 C 3.742678 7.995523 9.863194 4.835583 6.807097 27 C 2.837544 6.984287 9.107250 4.835921 5.722707 28 C 4.879113 8.940714 10.899445 3.515397 7.935431 29 C 4.222036 8.045009 10.217688 3.514481 7.023169 30 C 5.079138 8.970488 11.070332 2.592837 8.037854 31 C 6.469269 10.143923 12.274080 1.169500 9.363659 32 H 3.324362 4.945845 5.917021 10.938221 2.137560 33 H 3.112819 2.718778 4.223305 9.657561 2.161856 34 H 4.067244 3.309087 3.924177 11.201983 2.202356 35 H 2.752210 5.346029 7.080548 9.273032 2.816438 36 H 4.023668 5.500000 6.754186 11.015087 2.759813 37 H 3.183443 6.417013 7.837736 10.016418 3.494632 38 H 3.848582 2.036442 4.123107 9.902075 1.933724 39 H 5.242485 3.558757 4.830948 11.546998 2.716233 40 H 7.614931 5.836497 5.196845 15.126230 4.719979 41 H 7.550327 5.200333 5.515057 13.995552 4.713482 42 H 6.480845 3.238618 2.156113 13.287179 3.897754 43 H 3.361954 7.264575 8.658635 7.724105 5.755679 44 H 7.321828 2.102268 2.148542 12.604461 4.910110 45 H 4.100916 8.244697 9.945125 5.638846 7.038280 46 H 2.461208 6.384440 8.546458 5.654465 5.008897 47 H 5.844827 9.812679 11.704563 3.497560 8.886355 48 H 4.853920 8.325687 10.558273 3.495619 7.400963 11 12 13 14 15 11 C 0.000000 12 C 2.545324 0.000000 13 C 2.525463 2.527029 0.000000 14 C 1.524867 3.897496 3.047304 0.000000 15 C 1.501471 2.900515 3.863654 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820728 4.503002 17 C 3.561832 3.647650 1.396626 3.591324 4.895402 18 C 3.667874 4.465600 5.896899 4.266649 2.218647 19 C 4.455957 4.380360 2.452264 4.841401 5.842431 20 C 4.741518 4.805274 2.441113 4.652864 6.155628 21 C 4.798660 2.532067 3.406099 5.982966 5.410255 22 C 3.907406 4.485447 6.150403 4.791937 2.435324 23 C 5.077873 5.074034 2.795723 5.164145 6.528375 24 C 4.932483 5.642029 7.050101 5.295479 3.580043 25 C 5.598216 3.472870 4.017923 6.504849 6.180431 26 C 6.160034 6.687981 8.310183 6.611809 4.721850 27 C 5.227208 6.046842 7.132310 5.283673 4.131878 28 C 7.355721 7.866012 9.434879 7.672161 5.972265 29 C 6.590917 7.326742 8.411089 6.556619 5.516106 30 C 7.549431 8.155199 9.488353 7.656299 6.313022 31 C 8.920859 9.493185 10.793842 8.952463 7.719275 32 H 1.095851 2.800988 2.645737 2.150842 2.109994 33 H 2.852181 1.093738 3.456597 4.186694 2.642859 34 H 2.733487 1.090659 2.893959 4.204465 3.056056 35 H 2.162105 4.182992 3.501926 1.090991 2.748683 36 H 2.167793 4.228176 2.671509 1.092981 3.441543 37 H 2.163269 4.700646 3.999742 1.092160 2.728922 38 H 3.222239 2.433965 2.692133 3.769318 3.741915 39 H 3.744266 3.893803 2.131706 3.594451 4.909598 40 H 5.172947 5.056530 3.427960 5.628661 6.493772 41 H 5.621738 5.718029 3.426279 5.354592 7.007309 42 H 4.941438 2.866091 3.708866 6.203314 5.552559 43 H 4.942702 5.337194 7.144293 5.843052 3.495827 44 H 6.458165 4.456058 4.813119 7.234703 7.034353 45 H 6.337517 6.752541 8.532484 6.954333 4.842800 46 H 4.582424 5.548972 6.333408 4.472167 3.733569 47 H 8.292700 8.715897 10.397198 8.668025 6.866041 48 H 7.061069 7.838697 8.701091 6.854977 6.152531 16 17 18 19 20 16 C 0.000000 17 C 2.371356 0.000000 18 C 6.656732 6.785506 0.000000 19 C 1.385043 2.785732 8.015127 0.000000 20 C 2.757847 1.391148 8.125674 2.427395 0.000000 21 C 3.402372 4.126821 6.925463 4.114271 4.740962 22 C 6.649696 7.239830 1.376705 8.011075 8.519500 23 C 2.366279 2.385785 8.641127 1.387349 1.386595 24 C 7.941831 7.779549 1.463873 9.287809 9.147641 25 C 4.567551 4.127973 7.414819 5.156932 4.759464 26 C 9.124072 9.107347 2.503343 10.490300 10.477614 27 C 8.196851 7.623737 2.482315 9.483282 8.981923 28 C 10.336212 10.121198 3.772431 11.691638 11.500091 29 C 9.524201 8.803324 3.759334 10.793267 10.149291 30 C 10.525050 9.993449 4.270586 11.838567 11.359681 31 C 11.874166 11.218456 5.693910 13.172241 12.572933 32 H 2.772188 3.861456 4.307438 4.003977 4.835616 33 H 4.134300 4.466939 3.700124 5.457679 5.718969 34 H 2.952151 4.199184 4.727640 4.237006 5.201396 35 H 4.537540 3.777303 4.084646 5.553781 4.932702 36 H 3.347191 2.967326 5.334151 4.130790 3.813597 37 H 4.554959 4.597904 4.284767 5.519397 5.551196 38 H 3.973650 2.853030 4.935053 5.020593 4.165144 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153571 3.868429 8.680838 1.082753 3.412961 41 H 3.841426 2.165383 8.883571 3.402266 1.083672 42 H 3.308289 4.620318 7.162607 3.951237 5.120815 43 H 7.562887 8.271682 2.221480 8.916132 9.540055 44 H 5.448901 4.657632 8.147974 5.913748 5.172859 45 H 9.206987 9.459187 2.733605 10.582738 10.810309 46 H 7.470496 6.707307 2.674824 8.704698 8.043939 47 H 11.248171 11.131655 4.647485 12.615495 12.512236 48 H 9.896004 8.927115 4.628949 11.105782 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831154 0.000000 23 C 4.712702 8.830943 0.000000 24 C 8.029132 2.531774 9.800470 0.000000 25 C 2.088063 7.664239 5.218731 8.242326 0.000000 26 C 8.987879 3.009790 11.079731 1.404608 9.261171 27 C 8.383520 3.777860 9.803431 1.404076 8.288717 28 C 10.113564 4.392484 12.197033 2.426404 10.192472 29 C 9.578607 4.954243 11.045011 2.426765 9.313752 30 C 10.390764 5.209822 12.190150 2.806815 10.224030 31 C 11.664598 6.608722 13.464018 4.230152 11.363445 32 H 4.769412 4.220670 4.865489 5.680619 5.927847 33 H 3.261338 3.777203 6.106372 4.773193 3.893322 34 H 2.650005 4.435865 5.188558 6.038447 4.135336 35 H 6.311322 4.899527 5.688365 4.866988 6.504509 36 H 5.949433 5.809683 4.298327 6.363772 6.447301 37 H 6.865249 4.714138 5.933344 5.295390 7.529856 38 H 3.739817 5.586799 5.063219 5.681235 3.226172 39 H 4.610729 7.203539 3.373312 7.386086 4.187116 40 H 4.582104 8.530593 2.162911 10.014839 5.867904 41 H 5.564857 9.384275 2.144977 9.807314 5.253674 42 H 1.081380 6.874164 4.810069 8.374957 3.149132 43 H 7.545676 1.080707 9.799144 2.937993 8.440730 44 H 3.132633 8.506034 5.764021 8.849815 1.081015 45 H 8.994434 2.702506 11.292816 2.164356 9.474347 46 H 7.865944 4.051424 8.926236 2.148217 7.687822 47 H 10.908222 5.048810 13.172246 3.409707 11.036718 48 H 10.015889 5.899597 11.226527 3.410439 9.561529 26 27 28 29 30 26 C 0.000000 27 C 2.414936 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428124 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715039 2.451261 2.450603 1.423337 32 H 6.801551 6.139031 8.069396 7.517379 8.391112 33 H 5.747633 5.238292 6.895665 6.475975 7.220546 34 H 6.981285 6.634832 8.246230 7.954573 8.686349 35 H 6.245094 4.596567 7.173425 5.787727 6.985419 36 H 7.692473 6.284861 8.739814 7.524383 8.674124 37 H 6.527755 5.374337 7.590576 6.620069 7.638372 38 H 6.928015 5.496725 7.831939 6.593326 7.692822 39 H 8.741983 7.057265 9.649950 8.147046 9.392513 40 H 11.161279 10.312507 12.409295 11.648643 12.641726 41 H 11.164351 9.507796 12.112843 10.597621 11.862487 42 H 9.277052 8.868948 10.477848 10.117438 10.870231 43 H 2.893273 4.318018 4.226225 5.310314 5.280272 44 H 9.867802 8.765310 10.700691 9.688576 10.625130 45 H 1.085493 3.404479 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873558 2.145942 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874003 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786451 0.000000 33 H 8.546961 3.311177 0.000000 34 H 10.062427 2.564435 1.776572 0.000000 35 H 8.218998 3.060415 4.288063 4.715677 0.000000 36 H 9.943924 2.496027 4.741028 4.512854 1.773165 37 H 8.929198 2.486907 4.912093 4.842204 1.770627 38 H 8.880018 4.030822 2.562219 3.493754 3.465570 39 H 10.550980 4.312322 4.500834 4.652588 3.455860 40 H 14.000810 4.537023 6.138519 4.707663 6.436881 41 H 13.012947 5.811276 6.567297 6.204101 5.484941 42 H 12.188016 4.674215 3.655910 2.544524 6.692968 43 H 6.607643 5.156950 4.585005 5.190727 5.964665 44 H 11.681979 6.870199 4.781416 5.187343 7.118470 45 H 4.579953 6.829690 5.821956 6.887746 6.744683 46 H 4.593652 5.575165 4.868637 6.223876 3.671559 47 H 2.674518 8.946510 7.721042 9.032562 8.214584 48 H 2.673211 8.049070 7.047644 8.556616 5.969347 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969349 4.805433 0.000000 39 H 3.120056 4.649634 2.380131 0.000000 40 H 4.944085 6.182862 5.997406 4.953125 0.000000 41 H 4.480956 6.246839 4.716899 2.499151 4.300387 42 H 6.157087 6.977029 4.550283 5.268806 4.181539 43 H 6.855975 5.696013 6.559544 8.254975 9.370041 44 H 7.140226 8.291985 3.748062 4.555418 6.653470 45 H 8.034862 6.819044 7.355568 9.204815 11.167906 46 H 5.409818 4.671562 4.716105 6.090211 9.581981 47 H 9.745247 8.545900 8.813019 10.686232 13.296670 48 H 7.740727 6.969824 6.781646 8.171292 12.014960 41 42 43 44 45 41 H 0.000000 42 H 6.034006 0.000000 43 H 10.423625 7.523232 0.000000 44 H 5.464691 4.165595 9.284392 0.000000 45 H 11.571461 9.171533 2.215258 10.154355 0.000000 46 H 8.520652 8.399960 4.799603 8.141240 4.297877 47 H 13.147744 11.232197 4.669338 11.549364 2.454357 48 H 10.575809 10.630593 6.335601 9.838829 4.959425 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935721 0.0605564 0.0594152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8685273963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000000 -0.000002 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2267 2091. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003928 -0.000002008 2 9 -0.000000193 -0.000003053 -0.000001896 3 9 -0.000000361 0.000001854 -0.000002661 4 8 0.000000422 0.000002129 0.000000661 5 7 -0.000000807 -0.000001472 0.000003701 6 7 -0.000000350 -0.000000207 -0.000000840 7 7 -0.000001151 -0.000000124 0.000004453 8 7 0.000000287 -0.000001293 0.000005202 9 7 -0.000000327 0.000003325 0.000002511 10 6 -0.000000497 0.000000173 -0.000000130 11 6 0.000000337 -0.000000537 -0.000002466 12 6 0.000000708 -0.000002177 0.000001307 13 6 0.000000044 0.000000493 -0.000000685 14 6 0.000000257 0.000001706 -0.000003466 15 6 0.000000227 -0.000001389 -0.000002379 16 6 0.000000568 -0.000000799 -0.000001950 17 6 0.000000365 0.000002564 -0.000000452 18 6 0.000000316 -0.000001172 -0.000000771 19 6 -0.000000804 -0.000000633 -0.000002749 20 6 0.000000357 0.000003049 -0.000001229 21 6 0.000000070 -0.000003152 0.000003161 22 6 -0.000000606 -0.000003984 -0.000001232 23 6 0.000001048 0.000001580 -0.000001191 24 6 -0.000000322 -0.000000537 -0.000000456 25 6 -0.000000035 0.000000664 0.000004688 26 6 -0.000000118 -0.000001680 0.000000070 27 6 0.000000140 0.000001632 0.000000394 28 6 -0.000000380 -0.000000744 0.000000447 29 6 0.000000243 0.000002715 0.000000973 30 6 -0.000000073 0.000001548 0.000001332 31 6 0.000001075 0.000002416 0.000001543 32 1 -0.000000123 -0.000001822 -0.000002979 33 1 -0.000000271 -0.000001916 0.000002051 34 1 -0.000000387 -0.000003512 0.000000536 35 1 0.000000296 0.000002652 -0.000002970 36 1 0.000000289 0.000002047 -0.000004303 37 1 0.000000304 0.000000938 -0.000005318 38 1 0.000000098 0.000001800 0.000002187 39 1 0.000000195 0.000003780 0.000000052 40 1 0.000000122 -0.000001795 -0.000002715 41 1 0.000000424 0.000004718 -0.000000782 42 1 -0.000000626 -0.000004223 0.000002543 43 1 -0.000000367 -0.000004985 -0.000001041 44 1 -0.000000340 0.000001394 0.000006757 45 1 -0.000000292 -0.000003455 0.000000191 46 1 0.000000207 0.000002679 -0.000000275 47 1 -0.000000128 -0.000001699 0.000001247 48 1 0.000000347 0.000004429 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000821 RMS 0.000000168 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 19 21 DE= -5.37D-11 DEPred=-8.15D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.16D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00140 0.00224 0.00392 0.00521 0.00634 Eigenvalues --- 0.00738 0.00985 0.01353 0.01474 0.01553 Eigenvalues --- 0.01689 0.01802 0.01874 0.02029 0.02041 Eigenvalues --- 0.02109 0.02119 0.02128 0.02146 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02226 Eigenvalues --- 0.02239 0.02256 0.02260 0.02271 0.02338 Eigenvalues --- 0.02464 0.02470 0.02796 0.02934 0.03892 Eigenvalues --- 0.04387 0.04900 0.04996 0.05160 0.05427 Eigenvalues --- 0.05630 0.05672 0.05812 0.06109 0.06749 Eigenvalues --- 0.07622 0.07755 0.08389 0.09255 0.12765 Eigenvalues --- 0.14666 0.15451 0.15626 0.15995 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16029 0.16041 0.16131 0.16330 0.17152 Eigenvalues --- 0.17842 0.19202 0.19588 0.21215 0.21987 Eigenvalues --- 0.22524 0.22824 0.23161 0.23354 0.23975 Eigenvalues --- 0.24129 0.24386 0.24518 0.24902 0.24961 Eigenvalues --- 0.25050 0.25339 0.26018 0.26237 0.27000 Eigenvalues --- 0.27558 0.28266 0.29030 0.30323 0.30514 Eigenvalues --- 0.32245 0.32944 0.33235 0.33617 0.34397 Eigenvalues --- 0.34440 0.34541 0.34640 0.34883 0.35294 Eigenvalues --- 0.35343 0.35392 0.35415 0.35520 0.35604 Eigenvalues --- 0.35666 0.35809 0.35851 0.35962 0.36325 Eigenvalues --- 0.36746 0.39730 0.41490 0.42004 0.42211 Eigenvalues --- 0.42578 0.42960 0.44573 0.45091 0.45981 Eigenvalues --- 0.46500 0.46602 0.46772 0.47089 0.47527 Eigenvalues --- 0.47930 0.48175 0.48578 0.50570 0.50907 Eigenvalues --- 0.52133 0.52935 0.54479 0.55639 0.59544 Eigenvalues --- 0.62639 0.64714 1.22585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.54109796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39927275D-03 Quartic linear search produced a step of -0.19436. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 0.00000 2.56435 R4 2.54020 0.00000 -0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 0.00000 2.57215 R8 2.73796 0.00000 -0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 -0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 -0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 -0.00000 0.00000 -0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 -0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 -0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 0.00000 2.09122 A4 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 -0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78026 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 -0.00000 0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 -0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 -0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 -0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 -0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 -0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 -0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 0.00000 1.87574 A24 1.89811 0.00000 -0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 -0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 -0.00000 0.00000 0.00000 2.14026 A28 2.11317 0.00000 0.00000 -0.00000 0.00000 2.11317 A29 2.02970 -0.00000 -0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93248 0.00000 -0.00000 0.00000 0.00000 1.93248 A32 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 -0.00000 0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 -0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 -0.00000 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0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.170927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762198 -1.455561 2.590405 2 9 0 -3.561682 -1.047598 1.718901 3 9 0 -6.947773 -0.992678 -1.522033 4 8 0 -0.807750 0.398551 -1.194477 5 7 0 -2.257208 1.996789 0.867223 6 7 0 1.600892 -1.023174 0.196068 7 7 0 -2.030879 2.790822 -0.214876 8 7 0 -3.938757 3.410060 0.846384 9 7 0 8.794542 0.586710 -1.735888 10 6 0 -1.523915 -0.145678 -0.105695 11 6 0 -0.842171 -1.500823 0.250671 12 6 0 -1.428465 0.829444 1.090187 13 6 0 -2.985909 -0.386742 -0.484974 14 6 0 -0.760100 -2.410672 -0.970253 15 6 0 0.517474 -1.308888 0.858076 16 6 0 -3.939336 -0.824402 0.434766 17 6 0 -3.439273 -0.162843 -1.786856 18 6 0 2.690362 -0.894887 1.030001 19 6 0 -5.271850 -1.035256 0.121248 20 6 0 -4.765917 -0.361739 -2.155297 21 6 0 -3.400507 2.371624 1.469787 22 6 0 2.418403 -1.093030 2.364952 23 6 0 -5.660431 -0.795992 -1.188903 24 6 0 3.998602 -0.576512 0.455484 25 6 0 -3.068711 3.618138 -0.172201 26 6 0 5.138393 -0.426004 1.262422 27 6 0 4.132247 -0.415466 -0.932908 28 6 0 6.369758 -0.127388 0.707165 29 6 0 5.359249 -0.116857 -1.500671 30 6 0 6.491212 0.029675 -0.683658 31 6 0 7.755729 0.335747 -1.260898 32 1 0 -1.480731 -1.969836 1.007744 33 1 0 -0.388601 1.150102 1.200305 34 1 0 -1.755681 0.368901 2.023121 35 1 0 -0.120342 -1.965549 -1.733691 36 1 0 -1.752272 -2.572951 -1.399051 37 1 0 -0.343076 -3.381651 -0.694381 38 1 0 -1.067917 1.334612 -1.263319 39 1 0 -2.717993 0.172093 -2.524605 40 1 0 -5.975995 -1.370773 0.872221 41 1 0 -5.105953 -0.185754 -3.169077 42 1 0 -3.784245 1.870289 2.347734 43 1 0 3.092627 -1.056583 3.208765 44 1 0 -3.189292 4.403709 -0.904958 45 1 0 5.064186 -0.542840 2.339055 46 1 0 3.254107 -0.529211 -1.559044 47 1 0 7.242966 -0.013744 1.340636 48 1 0 5.451383 0.004633 -2.574828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429661 0.000000 3 F 8.750432 4.687460 0.000000 4 O 4.497533 4.261838 6.304181 0.000000 5 N 4.899478 3.419839 6.053665 2.984275 0.000000 6 N 2.573561 5.382545 8.719660 3.123535 4.945256 7 N 5.805398 4.562491 6.340299 2.859829 1.361122 8 N 6.986763 4.557871 5.835040 4.799740 2.196674 9 N 9.349130 12.933785 15.822790 9.619384 11.441402 10 C 3.769756 2.880123 5.669362 1.412275 2.464641 11 C 2.837324 3.123596 6.378014 2.386893 3.823055 12 C 3.502985 2.910186 6.372330 2.406375 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835606 14 C 3.988473 4.115627 6.372007 2.818560 5.004334 15 C 1.755667 4.177177 7.841863 2.980694 4.315836 16 C 5.210525 1.356998 3.592780 3.735890 3.312958 17 C 6.203538 3.617749 3.615015 2.755174 3.620141 18 C 2.543036 6.291737 9.970761 4.342588 5.732951 19 C 6.533233 2.340368 2.347532 4.869817 4.340258 20 C 7.367373 4.114608 2.357881 4.143465 4.581692 21 C 5.764655 3.432072 5.731721 4.208766 1.345629 22 C 1.710343 6.015053 10.141202 5.030150 5.800991 23 C 7.481201 3.594910 1.344214 4.997547 4.858931 24 C 3.975540 7.679586 11.131347 5.174373 6.776913 25 C 6.931830 5.058496 6.174852 4.064816 2.089907 26 C 4.687709 8.734189 12.415705 6.486360 7.792369 27 C 4.985254 8.162611 11.110674 5.013443 7.062901 28 C 6.062620 10.025163 13.530510 7.443754 8.886072 29 C 6.297770 9.529687 12.338165 6.196070 8.251354 30 C 6.763654 10.391992 13.503866 7.326108 9.099979 31 C 8.182347 11.784593 14.765700 8.563967 10.370480 32 H 2.792852 2.384665 6.102718 3.303322 4.044351 33 H 3.169573 3.894518 7.417909 2.544700 2.078343 34 H 3.160726 2.315309 6.432716 3.354458 2.058554 35 H 4.442608 4.960428 6.899644 2.520368 5.199141 36 H 4.846327 3.914371 5.431908 3.124708 5.125767 37 H 3.965006 4.650931 7.072073 3.841347 5.918625 38 H 5.097605 4.559323 6.328975 0.973980 2.528261 39 H 6.397212 4.495198 4.500321 2.338707 3.878961 40 H 6.954321 2.578801 2.611468 5.840591 5.016959 41 H 8.319810 5.198065 2.599266 4.766026 5.400977 42 H 5.638289 2.993164 5.760173 4.855182 2.130670 43 H 2.443860 6.819061 11.099287 6.059612 6.589888 44 H 7.884343 6.061357 6.605146 4.668709 3.130922 45 H 4.404922 8.662850 12.625273 6.917492 7.887890 46 H 4.928049 7.580807 10.212470 4.182384 6.530087 47 H 6.755821 10.860588 14.509662 8.450493 9.722123 48 H 7.127430 10.038856 12.483672 6.421626 8.674028 6 7 8 9 10 6 N 0.000000 7 N 5.282537 0.000000 8 N 7.124899 2.269301 0.000000 9 N 7.620550 11.151741 13.295726 0.000000 10 C 3.259674 2.981940 4.402408 10.472080 0.000000 11 C 2.489917 4.477497 5.836137 10.058352 1.558265 12 C 3.661781 2.431685 3.608405 10.609217 1.545997 13 C 4.680556 3.328957 4.134748 11.886607 1.529507 14 C 2.976531 5.407496 6.876406 10.042991 2.541864 15 C 1.301415 4.944992 6.490501 8.878727 2.539523 16 C 5.548929 4.139335 4.254421 12.994408 2.566520 17 C 5.484105 3.630266 4.466439 12.256861 2.548566 18 C 1.377986 6.117538 7.906421 6.863402 4.428458 19 C 6.873159 5.025509 4.697211 14.280865 3.858739 20 C 6.819286 4.602642 4.890884 13.600055 3.841631 21 C 6.177459 2.211266 1.325403 12.735050 3.512913 22 C 2.318892 6.444837 7.937087 7.764893 4.747993 23 C 7.395712 5.194960 4.979702 14.531252 4.325160 24 C 2.452716 6.938512 8.890850 5.399652 5.567650 25 C 6.594132 1.327919 1.355651 12.343882 4.069045 26 C 3.742678 7.995551 9.863221 4.835584 6.807105 27 C 2.837543 6.984266 9.107229 4.835921 5.722694 28 C 4.879113 8.940739 10.899468 3.515398 7.935436 29 C 4.222035 8.044990 10.217668 3.514480 7.023157 30 C 5.079138 8.970492 11.070333 2.592837 8.037851 31 C 6.469269 10.143926 12.274080 1.169500 9.363656 32 H 3.324362 4.945840 5.917028 10.938221 2.137561 33 H 3.112829 2.718782 4.223302 9.657575 2.161856 34 H 4.067257 3.309088 3.924179 11.202000 2.202355 35 H 2.752215 5.346028 7.080555 9.273036 2.816437 36 H 4.023670 5.499996 6.754193 11.015089 2.759814 37 H 3.183446 6.417011 7.837743 10.016421 3.494632 38 H 3.848572 2.036437 4.123112 9.902059 1.933724 39 H 5.242470 3.558752 4.830969 11.546967 2.716234 40 H 7.614934 5.836488 5.196862 15.126226 4.719978 41 H 7.550313 5.200326 5.515084 13.995516 4.713481 42 H 6.480855 3.238618 2.156113 13.287190 3.897760 43 H 3.361954 7.264582 8.658643 7.724108 5.755680 44 H 7.321828 2.102269 2.148542 12.604451 4.910114 45 H 4.100917 8.244744 9.945173 5.638847 7.038296 46 H 2.461207 6.384394 8.546416 5.654465 5.008873 47 H 5.844826 9.812717 11.704600 3.497561 8.886365 48 H 4.853919 8.325651 10.558236 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545323 0.000000 13 C 2.525462 2.527028 0.000000 14 C 1.524866 3.897496 3.047296 0.000000 15 C 1.501471 2.900520 3.863654 2.487752 0.000000 16 C 3.175511 3.077216 1.395167 3.820717 4.503007 17 C 3.561831 3.647651 1.396626 3.591315 4.895398 18 C 3.667874 4.465610 5.896898 4.266650 2.218647 19 C 4.455957 4.380360 2.452264 4.841388 5.842436 20 C 4.741516 4.805275 2.441113 4.652852 6.155625 21 C 4.798664 2.532068 3.406108 5.982968 5.410262 22 C 3.907406 4.485457 6.150407 4.791936 2.435323 23 C 5.077872 5.074035 2.795723 5.164131 6.528376 24 C 4.932482 5.642039 7.050097 5.295480 3.580042 25 C 5.598219 3.472872 4.017928 6.504854 6.180434 26 C 6.160035 6.688007 8.310187 6.611805 4.721851 27 C 5.227207 6.046836 7.132293 5.283682 4.131877 28 C 7.355721 7.866035 9.434880 7.672157 5.972265 29 C 6.590916 7.326738 8.411072 6.556627 5.516105 30 C 7.549431 8.155209 9.488345 7.656301 6.313022 31 C 8.920859 9.493195 10.793833 8.952465 7.719275 32 H 1.095852 2.800982 2.645743 2.150842 2.109994 33 H 2.852181 1.093738 3.456597 4.186699 2.642863 34 H 2.733486 1.090659 2.893959 4.204462 3.056066 35 H 2.162105 4.182996 3.501913 1.090991 2.748685 36 H 2.167793 4.228174 2.671499 1.092981 3.441544 37 H 2.163269 4.700646 3.999737 1.092160 2.728922 38 H 3.222239 2.433964 2.692132 3.769323 3.741908 39 H 3.744264 3.893805 2.131707 3.594445 4.909591 40 H 5.172947 5.056530 3.427960 5.628647 6.493779 41 H 5.621736 5.718030 3.426279 5.354580 7.007304 42 H 4.941444 2.866092 3.708877 6.203315 5.552570 43 H 4.942702 5.337203 7.144298 5.843051 3.495827 44 H 6.458169 4.456061 4.813125 7.234710 7.034355 45 H 6.337518 6.752581 8.532498 6.954324 4.842801 46 H 4.582423 5.548950 6.333382 4.472184 3.733568 47 H 8.292700 8.715929 10.397205 8.668018 6.866041 48 H 7.061067 7.838683 8.701066 6.854989 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656739 6.785498 0.000000 19 C 1.385043 2.785732 8.015132 0.000000 20 C 2.757847 1.391148 8.125667 2.427395 0.000000 21 C 3.402380 4.126833 6.925474 4.114282 4.740976 22 C 6.649709 7.239828 1.376705 8.011088 8.519500 23 C 2.366278 2.385785 8.641125 1.387349 1.386596 24 C 7.941835 7.779536 1.463873 9.287811 9.147628 25 C 4.567555 4.127983 7.414823 5.156938 4.759475 26 C 9.124084 9.107343 2.503344 10.490311 10.477609 27 C 8.196842 7.623710 2.482315 9.483270 8.981895 28 C 10.336221 10.121190 3.772431 11.691645 11.500081 29 C 9.524192 8.803295 3.759334 10.793254 10.149261 30 C 10.525049 9.993429 4.270586 11.838563 11.359660 31 C 11.874164 11.218435 5.693911 13.172235 12.572910 32 H 2.772195 3.861463 4.307438 4.003986 4.835624 33 H 4.134300 4.466940 3.700135 5.457680 5.718970 34 H 2.952151 4.199185 4.727657 4.237006 5.201397 35 H 4.537526 3.777284 4.084650 5.553762 4.932679 36 H 3.347173 2.967320 5.334153 4.130769 3.813585 37 H 4.554951 4.597897 4.284768 5.519387 5.551186 38 H 3.973649 2.853032 4.935042 5.020593 4.165145 39 H 3.352993 1.084759 6.559266 3.870454 2.148339 40 H 2.153570 3.868429 8.680846 1.082753 3.412961 41 H 3.841425 2.165383 8.883560 3.402266 1.083672 42 H 3.308302 4.620332 7.162621 3.951253 5.120832 43 H 7.562902 8.271681 2.221481 8.916147 9.540056 44 H 5.448905 4.657642 8.147975 5.913754 5.172870 45 H 9.207009 9.459193 2.733606 10.582758 10.810315 46 H 7.470478 6.707269 2.674824 8.704677 8.043902 47 H 11.248185 11.131652 4.647485 12.615507 12.512231 48 H 9.895987 8.927077 4.628948 11.105760 10.232470 21 22 23 24 25 21 C 0.000000 22 C 6.831168 0.000000 23 C 4.712715 8.830949 0.000000 24 C 8.029142 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218739 8.242328 0.000000 26 C 8.987911 3.009791 11.079733 1.404608 9.261198 27 C 8.383507 3.777860 9.803411 1.404076 8.288692 28 C 10.113591 4.392485 12.197030 2.426404 10.192494 29 C 9.578595 4.954244 11.044988 2.426765 9.313728 30 C 10.390773 5.209824 12.190136 2.806816 10.224029 31 C 11.664606 6.608724 13.464002 4.230153 11.363443 32 H 4.769413 4.220668 4.865497 5.680618 5.927850 33 H 3.261336 3.777210 6.106372 4.773207 3.893322 34 H 2.650006 4.435884 5.188559 6.038465 4.135338 35 H 6.311325 4.899529 5.688342 4.866992 6.504513 36 H 5.949432 5.809682 4.298308 6.363774 6.447307 37 H 6.865252 4.714135 5.933333 5.295391 7.529860 38 H 3.739818 5.586790 5.063220 5.681223 3.226175 39 H 4.610741 7.203531 3.373311 7.386067 4.187127 40 H 4.582113 8.530609 2.162912 10.014843 5.867909 41 H 5.564871 9.384271 2.144977 9.807295 5.253686 42 H 1.081380 6.874183 4.810087 8.374971 3.149133 43 H 7.545690 1.080707 9.799153 2.937994 8.440736 44 H 3.132634 8.506038 5.764030 8.849814 1.081015 45 H 8.994484 2.702508 11.292828 2.164357 9.474394 46 H 7.865911 4.051424 8.926206 2.148217 7.687773 47 H 10.908262 5.048811 13.172249 3.409707 11.036754 48 H 10.015863 5.899598 11.226495 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801550 6.139032 8.069395 7.517380 8.391112 33 H 5.747664 5.238289 6.895694 6.475974 7.220561 34 H 6.981318 6.634835 8.246260 7.954578 8.686367 35 H 6.245093 4.596577 7.173424 5.787735 6.985423 36 H 7.692469 6.284870 8.739811 7.524390 8.674127 37 H 6.527743 5.374353 7.590567 6.620083 7.638374 38 H 6.928017 5.496694 7.831939 6.593297 7.692808 39 H 8.741973 7.057231 9.649935 8.147010 9.392488 40 H 11.161293 10.312500 12.409305 11.648634 12.641727 41 H 11.164341 9.507762 12.112828 10.597583 11.862459 42 H 9.277086 8.868941 10.477879 10.117433 10.870244 43 H 2.893275 4.318020 4.226227 5.310315 5.280274 44 H 9.867826 8.765281 10.700710 9.688547 10.625125 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786452 0.000000 33 H 8.546977 3.311169 0.000000 34 H 10.062445 2.564426 1.776572 0.000000 35 H 8.219002 3.060415 4.288074 4.715679 0.000000 36 H 9.943927 2.496026 4.741031 4.512845 1.773165 37 H 8.929201 2.486908 4.912097 4.842201 1.770626 38 H 8.880004 4.030822 2.562218 3.493753 3.465576 39 H 10.550952 4.312328 4.500836 4.652590 3.455843 40 H 14.000809 4.537030 6.138519 4.707662 6.436863 41 H 13.012915 5.811284 6.567299 6.204102 5.484917 42 H 12.188028 4.674218 3.655907 2.544525 6.692972 43 H 6.607646 5.156949 4.585010 5.190746 5.964667 44 H 11.681972 6.870203 4.781418 5.187346 7.118476 45 H 4.579954 6.829688 5.822001 6.887792 6.744678 46 H 4.593652 5.575167 4.868616 6.223865 3.671577 47 H 2.674519 8.946508 7.721079 9.032600 8.214581 48 H 2.673212 8.049071 7.047634 8.556611 5.969359 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969360 4.805437 0.000000 39 H 3.120058 4.649629 2.380135 0.000000 40 H 4.944062 6.182851 5.997405 4.953125 0.000000 41 H 4.480946 6.246829 4.716901 2.499150 4.300388 42 H 6.157086 6.977032 4.550285 5.268819 4.181554 43 H 6.855974 5.696011 6.559533 8.254967 9.370061 44 H 7.140234 8.291991 3.748067 4.555431 6.653474 45 H 8.034854 6.819022 7.355584 9.204815 11.167930 46 H 5.409834 4.671593 4.716056 6.090165 9.581965 47 H 9.745242 8.545884 8.813027 10.686222 13.296687 48 H 7.740738 6.969846 6.781605 8.171246 12.014942 41 42 43 44 45 41 H 0.000000 42 H 6.034023 0.000000 43 H 10.423623 7.523251 0.000000 44 H 5.464704 4.165596 9.284395 0.000000 45 H 11.571462 9.171586 2.215259 10.154400 0.000000 46 H 8.520608 8.399935 4.799604 8.141186 4.297877 47 H 13.147734 11.232240 4.669340 11.549398 2.454356 48 H 10.575760 10.630574 6.335602 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935708 0.0605565 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8682167974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000004552 -0.000002001 2 9 -0.000000184 -0.000003003 -0.000002024 3 9 0.000000022 0.000001937 -0.000002498 4 8 0.000000242 0.000001852 0.000000517 5 7 -0.000001155 -0.000001777 0.000002778 6 7 -0.000000233 -0.000000357 -0.000000868 7 7 -0.000000104 0.000000504 0.000004577 8 7 -0.000000426 -0.000001929 0.000004900 9 7 0.000000062 0.000003274 0.000002416 10 6 -0.000000080 0.000000096 -0.000000186 11 6 0.000000115 -0.000000553 -0.000002404 12 6 0.000000148 -0.000002105 0.000001222 13 6 0.000000065 0.000000479 -0.000000519 14 6 0.000000306 0.000001468 -0.000003593 15 6 0.000000039 -0.000000888 -0.000002223 16 6 0.000000195 -0.000000918 -0.000001734 17 6 0.000000206 0.000002610 -0.000000711 18 6 0.000000233 -0.000001628 -0.000000882 19 6 -0.000000316 -0.000000564 -0.000002538 20 6 0.000000241 0.000003048 -0.000001131 21 6 0.000000265 -0.000002204 0.000004051 22 6 -0.000000440 -0.000003386 -0.000001228 23 6 0.000000626 0.000001474 -0.000001525 24 6 -0.000000130 -0.000000585 -0.000000177 25 6 0.000000038 0.000000068 0.000005246 26 6 -0.000000201 -0.000001666 0.000000129 27 6 0.000000172 0.000001678 0.000000151 28 6 -0.000000279 -0.000000783 0.000000786 29 6 0.000000231 0.000002717 0.000000856 30 6 0.000000069 0.000001475 0.000001158 31 6 0.000000373 0.000002531 0.000001689 32 1 -0.000000139 -0.000001749 -0.000003114 33 1 -0.000000287 -0.000001908 0.000002007 34 1 -0.000000398 -0.000003359 0.000000522 35 1 0.000000359 0.000002720 -0.000003000 36 1 0.000000372 0.000002062 -0.000004212 37 1 0.000000306 0.000001015 -0.000005314 38 1 0.000000022 0.000001954 0.000002086 39 1 0.000000355 0.000003847 0.000000056 40 1 0.000000067 -0.000001795 -0.000002780 41 1 0.000000446 0.000004704 -0.000000811 42 1 -0.000000561 -0.000004108 0.000002605 43 1 -0.000000353 -0.000004912 -0.000001044 44 1 -0.000000241 0.000001234 0.000006763 45 1 -0.000000300 -0.000003410 0.000000082 46 1 0.000000256 0.000002671 -0.000000234 47 1 -0.000000161 -0.000001701 0.000001225 48 1 0.000000343 0.000004422 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000086 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 19 22 DE= -5.37D-11 DEPred=-2.17D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 8.37D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00221 0.00399 0.00530 0.00612 Eigenvalues --- 0.00719 0.00983 0.01356 0.01464 0.01539 Eigenvalues --- 0.01692 0.01801 0.01876 0.02029 0.02041 Eigenvalues --- 0.02109 0.02119 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02227 Eigenvalues --- 0.02238 0.02256 0.02260 0.02271 0.02361 Eigenvalues --- 0.02464 0.02471 0.02801 0.03130 0.03894 Eigenvalues --- 0.04522 0.04906 0.04985 0.05168 0.05425 Eigenvalues --- 0.05631 0.05674 0.05840 0.06137 0.06766 Eigenvalues --- 0.07617 0.07711 0.08407 0.09271 0.12773 Eigenvalues --- 0.14603 0.15520 0.15649 0.15995 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16037 0.16043 0.16119 0.16355 0.17145 Eigenvalues --- 0.17818 0.19198 0.19591 0.21298 0.22009 Eigenvalues --- 0.22543 0.22857 0.23082 0.23375 0.23978 Eigenvalues --- 0.24139 0.24386 0.24509 0.24920 0.24969 Eigenvalues --- 0.25047 0.25310 0.26013 0.26232 0.27039 Eigenvalues --- 0.27515 0.28273 0.28927 0.30342 0.30486 Eigenvalues --- 0.32194 0.32914 0.33280 0.33508 0.34403 Eigenvalues --- 0.34434 0.34539 0.34613 0.34860 0.35290 Eigenvalues --- 0.35323 0.35382 0.35419 0.35514 0.35586 Eigenvalues --- 0.35666 0.35824 0.35839 0.35976 0.36254 Eigenvalues --- 0.36701 0.39714 0.41491 0.41960 0.42224 Eigenvalues --- 0.42640 0.42986 0.44596 0.45102 0.45923 Eigenvalues --- 0.46417 0.46565 0.46759 0.47084 0.47495 Eigenvalues --- 0.47922 0.48109 0.48624 0.50218 0.50967 Eigenvalues --- 0.52143 0.52935 0.54455 0.55508 0.59474 Eigenvalues --- 0.62698 0.64520 1.22533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.13565048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42844295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 0.00000 0.00000 2.21004 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 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A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13116 0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09264 A79 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D2 -3.12963 0.00000 0.00000 0.00001 0.00001 -3.12963 D3 -0.00648 -0.00000 0.00000 -0.00001 -0.00001 -0.00649 D4 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D5 -2.87996 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80489 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00428 -0.00000 0.00000 -0.00000 -0.00000 3.00428 D9 0.01586 -0.00000 0.00000 -0.00001 -0.00001 0.01585 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04832 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0.00000 0.00000 -3.14110 D30 -0.95121 0.00000 0.00000 0.00002 0.00002 -0.95120 D31 1.21841 0.00000 0.00000 0.00002 0.00002 1.21843 D32 -3.01939 0.00000 0.00000 0.00002 0.00002 -3.01937 D33 -3.01063 0.00000 0.00000 0.00002 0.00002 -3.01061 D34 -0.84101 0.00000 0.00000 0.00002 0.00002 -0.84099 D35 1.20439 0.00000 0.00000 0.00002 0.00002 1.20440 D36 1.14532 0.00000 0.00000 0.00002 0.00002 1.14534 D37 -2.96824 0.00000 0.00000 0.00002 0.00002 -2.96822 D38 -0.92285 0.00000 0.00000 0.00002 0.00002 -0.92283 D39 1.28106 0.00000 0.00000 -0.00000 -0.00000 1.28106 D40 -0.80557 -0.00000 0.00000 -0.00000 -0.00000 -0.80557 D41 -2.90722 0.00000 0.00000 -0.00000 -0.00000 -2.90722 D42 -2.96381 0.00000 0.00000 -0.00000 -0.00000 -2.96381 D43 1.23274 0.00000 0.00000 -0.00000 -0.00000 1.23274 D44 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D45 -0.84443 -0.00000 0.00000 -0.00000 -0.00000 -0.84443 D46 -2.93106 -0.00000 0.00000 -0.00000 -0.00000 -2.93106 D47 1.25048 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D48 -3.05532 -0.00000 0.00000 -0.00000 -0.00000 -3.05532 D49 0.07511 -0.00000 0.00000 -0.00000 -0.00000 0.07511 D50 1.17345 -0.00000 0.00000 -0.00000 -0.00000 1.17344 D51 -1.97932 -0.00000 0.00000 -0.00000 -0.00000 -1.97932 D52 -0.95020 0.00000 0.00000 0.00000 0.00000 -0.95020 D53 2.18023 0.00000 0.00000 0.00000 0.00000 2.18023 D54 1.11697 -0.00000 0.00000 0.00001 0.00001 1.11698 D55 -0.98177 0.00000 0.00000 0.00001 0.00001 -0.98176 D56 -3.07464 0.00000 0.00000 0.00001 0.00001 -3.07463 D57 -1.06845 -0.00000 0.00000 0.00001 0.00001 -1.06844 D58 3.11599 -0.00000 0.00000 0.00001 0.00001 3.11600 D59 1.02312 -0.00000 0.00000 0.00001 0.00001 1.02313 D60 -3.13248 0.00000 0.00000 0.00001 0.00001 -3.13247 D61 1.05197 0.00000 0.00000 0.00001 0.00001 1.05198 D62 -1.04090 0.00000 0.00000 0.00001 0.00001 -1.04090 D63 1.78012 0.00000 0.00000 0.00002 0.00002 1.78014 D64 -1.35705 -0.00000 0.00000 0.00002 0.00002 -1.35704 D65 -2.32876 0.00000 0.00000 0.00002 0.00002 -2.32874 D66 0.81725 0.00000 0.00000 0.00002 0.00002 0.81727 D67 -0.24793 0.00000 0.00000 0.00002 0.00002 -0.24791 D68 2.89808 0.00000 0.00000 0.00002 0.00002 2.89810 D69 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D70 3.12791 0.00000 0.00000 0.00000 0.00000 3.12791 D71 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D72 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D73 -3.13055 -0.00000 0.00000 -0.00000 -0.00000 -3.13055 D74 0.01701 -0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D76 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D77 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00729 0.00000 0.00000 0.00000 0.00000 -0.00729 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D81 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D83 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D84 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D86 3.13270 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13309 D88 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D89 3.13388 -0.00000 0.00000 -0.00004 -0.00004 3.13384 D90 -0.00812 -0.00000 0.00000 -0.00004 -0.00004 -0.00816 D91 -0.01228 -0.00000 0.00000 -0.00003 -0.00003 -0.01232 D92 3.12890 -0.00000 0.00000 -0.00003 -0.00003 3.12887 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13936 -0.00000 0.00000 -0.00001 -0.00001 3.13935 D105 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13930 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.410814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455615 2.590381 2 9 0 -3.561659 -1.047590 1.718910 3 9 0 -6.947799 -0.992665 -1.521973 4 8 0 -0.807762 0.398532 -1.194513 5 7 0 -2.257175 1.996789 0.867207 6 7 0 1.600886 -1.023178 0.196055 7 7 0 -2.030853 2.790820 -0.214895 8 7 0 -3.938711 3.410076 0.846391 9 7 0 8.794542 0.586755 -1.735841 10 6 0 -1.523915 -0.145688 -0.105720 11 6 0 -0.842177 -1.500836 0.250643 12 6 0 -1.428440 0.829436 1.090159 13 6 0 -2.985916 -0.386745 -0.484976 14 6 0 -0.760104 -2.410682 -0.970284 15 6 0 0.517466 -1.308908 0.858055 16 6 0 -3.939332 -0.824397 0.434780 17 6 0 -3.439299 -0.162849 -1.786852 18 6 0 2.690352 -0.894901 1.029994 19 6 0 -5.271851 -1.035245 0.121283 20 6 0 -4.765950 -0.361740 -2.155272 21 6 0 -3.400459 2.371640 1.469791 22 6 0 2.418388 -1.093065 2.364941 23 6 0 -5.660451 -0.795984 -1.188863 24 6 0 3.998593 -0.576511 0.455489 25 6 0 -3.068679 3.618143 -0.172208 26 6 0 5.138371 -0.425970 1.262438 27 6 0 4.132252 -0.415485 -0.932904 28 6 0 6.369738 -0.127342 0.707191 29 6 0 5.359256 -0.116865 -1.500658 30 6 0 6.491207 0.029700 -0.683633 31 6 0 7.755726 0.335783 -1.260862 32 1 0 -1.480741 -1.969850 1.007712 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120335 -1.965563 -1.733714 36 1 0 -1.752274 -2.572949 -1.399092 37 1 0 -0.343093 -3.381666 -0.694412 38 1 0 -1.067924 1.334594 -1.263357 39 1 0 -2.718029 0.172082 -2.524614 40 1 0 -5.975987 -1.370756 0.872268 41 1 0 -5.105999 -0.185756 -3.169048 42 1 0 -3.784187 1.870310 2.347746 43 1 0 3.092609 -1.056632 3.208758 44 1 0 -3.189264 4.403712 -0.904966 45 1 0 5.064152 -0.542785 2.339072 46 1 0 3.254122 -0.529255 -1.559049 47 1 0 7.242937 -0.013672 1.340672 48 1 0 5.451401 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429626 0.000000 3 F 8.750409 4.687461 0.000000 4 O 4.497557 4.261837 6.304183 0.000000 5 N 4.899486 3.419842 6.053674 2.984278 0.000000 6 N 2.573561 5.382523 8.719666 3.123543 4.945228 7 N 5.805416 4.562495 6.340314 2.859833 1.361122 8 N 6.986765 4.557877 5.835057 4.799743 2.196674 9 N 9.349129 12.933758 15.822819 9.619392 11.441351 10 C 3.769765 2.880122 5.669362 1.412275 2.464643 11 C 2.837322 3.123592 6.378012 2.386893 3.823055 12 C 3.502995 2.910185 6.372332 2.406376 1.448869 13 C 4.964733 2.371773 4.139930 2.421665 2.835612 14 C 3.988465 4.115641 6.372025 2.818551 5.004337 15 C 1.755667 4.177155 7.841858 2.980707 4.315826 16 C 5.210502 1.356998 3.592780 3.735891 3.312964 17 C 6.203538 3.617749 3.615015 2.755177 3.620149 18 C 2.543036 6.291706 9.970760 4.342603 5.732922 19 C 6.533205 2.340368 2.347532 4.869818 4.340265 20 C 7.367365 4.114607 2.357881 4.143467 4.581701 21 C 5.764652 3.432080 5.731739 4.208770 1.345629 22 C 1.710343 6.015014 10.141186 5.030171 5.800974 23 C 7.481181 3.594910 1.344214 4.997549 4.858939 24 C 3.975540 7.679555 11.131354 5.174385 6.776874 25 C 6.931843 5.058500 6.174868 4.064818 2.089907 26 C 4.687708 8.734147 12.415700 6.486363 7.792309 27 C 4.985254 8.162595 11.110701 5.013461 7.062878 28 C 6.062620 10.025123 13.530513 7.443758 8.886010 29 C 6.297770 9.529670 12.338197 6.196085 8.251324 30 C 6.763654 10.391962 13.503886 7.326116 9.099930 31 C 8.182346 11.784565 14.765724 8.563974 10.370429 32 H 2.792848 2.384657 6.102699 3.303321 4.044356 33 H 3.169597 3.894515 7.417912 2.544701 2.078343 34 H 3.160720 2.315307 6.432715 3.354459 2.058554 35 H 4.442599 4.960444 6.899684 2.520364 5.199145 36 H 4.846322 3.914401 5.431932 3.124684 5.125772 37 H 3.964994 4.650936 7.072081 3.841343 5.918626 38 H 5.097634 4.559324 6.328977 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338711 3.878968 40 H 6.954285 2.578801 2.611468 5.840592 5.016965 41 H 8.319806 5.198065 2.599266 4.766028 5.400986 42 H 5.638276 2.993174 5.760191 4.855186 2.130670 43 H 2.443859 6.819018 11.099266 6.059636 6.589873 44 H 7.884360 6.061361 6.605163 4.668711 3.130921 45 H 4.404921 8.662797 12.625254 6.917490 7.887817 46 H 4.928049 7.580802 10.212508 4.182412 6.530085 47 H 6.755820 10.860541 14.509657 8.450492 9.722049 48 H 7.127429 10.038847 12.483717 6.421645 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282517 0.000000 8 N 7.124873 2.269301 0.000000 9 N 7.620551 11.151697 13.295668 0.000000 10 C 3.259668 2.981943 4.402410 10.472073 0.000000 11 C 2.489918 4.477499 5.836137 10.058355 1.558265 12 C 3.661751 2.431685 3.608405 10.609172 1.545998 13 C 4.680556 3.328966 4.134756 11.886612 1.529507 14 C 2.976539 5.407498 6.876414 10.043005 2.541864 15 C 1.301415 4.944990 6.490490 8.878728 2.539523 16 C 5.548920 4.139344 4.254431 12.994402 2.566520 17 C 5.484117 3.630280 4.466450 12.256890 2.548567 18 C 1.377986 6.117521 7.906390 6.863402 4.428455 19 C 6.873154 5.025521 4.697225 14.280869 3.858739 20 C 6.819298 4.602657 4.890899 13.600091 3.841632 21 C 6.177430 2.211267 1.325403 12.734988 3.512918 22 C 2.318892 6.444832 7.937064 7.764892 4.747993 23 C 7.395717 5.194975 4.979718 14.531275 4.325161 24 C 2.452716 6.938483 8.890808 5.399652 5.567644 25 C 6.594112 1.327918 1.355652 12.343835 4.069046 26 C 3.742678 7.995500 9.863152 4.835584 6.807090 27 C 2.837544 6.984253 9.107208 4.835922 5.722696 28 C 4.879113 8.940684 10.899396 3.515397 7.935422 29 C 4.222036 8.044969 10.217639 3.514481 7.023156 30 C 5.079138 8.970451 11.070280 2.592837 8.037843 31 C 6.469269 10.143883 12.274023 1.169500 9.363648 32 H 3.324364 4.945844 5.917030 10.938224 2.137560 33 H 3.112788 2.718781 4.223301 9.657517 2.161856 34 H 4.067221 3.309087 3.924177 11.201946 2.202355 35 H 2.752217 5.346033 7.080567 9.273044 2.816442 36 H 4.023675 5.499995 6.754205 11.015100 2.759811 37 H 3.183465 6.417013 7.837748 10.016452 3.494632 38 H 3.848574 2.036443 4.123115 9.902057 1.933724 39 H 5.242490 3.558764 4.830978 11.547008 2.716235 40 H 7.614924 5.836499 5.196876 15.126222 4.719978 41 H 7.550331 5.200342 5.515099 13.995567 4.713482 42 H 6.480822 3.238618 2.156113 13.287122 3.897765 43 H 3.361954 7.264581 8.658621 7.724106 5.755682 44 H 7.321811 2.102269 2.148542 12.604409 4.910115 45 H 4.100917 8.244681 9.945087 5.638846 7.038275 46 H 2.461208 6.384403 8.546421 5.654466 5.008885 47 H 5.844826 9.812651 11.704512 3.497559 8.886347 48 H 4.853920 8.325642 10.558222 3.495620 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047308 0.000000 15 C 1.501471 2.900507 3.863652 2.487752 0.000000 16 C 3.175508 3.077217 1.395167 3.820733 4.502995 17 C 3.561831 3.647653 1.396627 3.591326 4.895403 18 C 3.667875 4.465580 5.896895 4.266655 2.218647 19 C 4.455954 4.380362 2.452264 4.841406 5.842425 20 C 4.741515 4.805278 2.441113 4.652866 6.155628 21 C 4.798666 2.532068 3.406119 5.982979 5.410249 22 C 3.907405 4.485440 6.150400 4.791936 2.435323 23 C 5.077870 5.074037 2.795724 5.164148 6.528371 24 C 4.932483 5.642002 7.050096 5.295489 3.580043 25 C 5.598219 3.472872 4.017935 6.504857 6.180429 26 C 6.160035 6.687955 8.310177 6.611818 4.721850 27 C 5.227209 6.046810 7.132306 5.283688 4.131878 28 C 7.355722 7.865982 9.434873 7.672171 5.972265 29 C 6.590918 7.326707 8.411085 6.556635 5.516105 30 C 7.549432 8.155166 9.488348 7.656313 6.313022 31 C 8.920860 9.493150 10.793837 8.952478 7.719276 32 H 1.095852 2.800988 2.645731 2.150841 2.109994 33 H 2.852178 1.093738 3.456598 4.186690 2.642851 34 H 2.733484 1.090659 2.893958 4.204463 3.056045 35 H 2.162105 4.182992 3.501938 1.090991 2.748681 36 H 2.167793 4.228175 2.671511 1.092981 3.441544 37 H 2.163269 4.700644 3.999741 1.092160 2.728926 38 H 3.222239 2.433967 2.692133 3.769315 3.741919 39 H 3.744266 3.893808 2.131707 3.594451 4.909603 40 H 5.172943 5.056530 3.427960 5.628666 6.493763 41 H 5.621735 5.718033 3.426280 5.354593 7.007310 42 H 4.941446 2.866092 3.708887 6.203329 5.552552 43 H 4.942701 5.337190 7.144290 5.843050 3.495827 44 H 6.458169 4.456060 4.813130 7.234712 7.034353 45 H 6.337517 6.752520 8.532479 6.954339 4.842800 46 H 4.582425 5.548940 6.333405 4.472183 3.733569 47 H 8.292701 8.715869 10.397192 8.668035 6.866040 48 H 7.061070 7.838660 8.701087 6.854994 6.152531 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656723 6.785509 0.000000 19 C 1.385043 2.785732 8.015119 0.000000 20 C 2.757846 1.391148 8.125676 2.427395 0.000000 21 C 3.402393 4.126847 6.925437 4.114298 4.740993 22 C 6.649685 7.239833 1.376705 8.011063 8.519500 23 C 2.366278 2.385785 8.641124 1.387349 1.386596 24 C 7.941822 7.779552 1.463873 9.287802 9.147645 25 C 4.567563 4.127994 7.414802 5.156949 4.759489 26 C 9.124060 9.107350 2.503343 10.490290 10.477616 27 C 8.196843 7.623741 2.482315 9.483279 8.981930 28 C 10.336200 10.121201 3.772431 11.691629 11.500095 29 C 9.524194 8.803328 3.759334 10.793265 10.149299 30 C 10.525040 9.993453 4.270586 11.838561 11.359688 31 C 11.874157 11.218461 5.693911 13.172236 12.572941 32 H 2.772181 3.861449 4.307438 4.003969 4.835606 33 H 4.134300 4.466943 3.700099 5.457681 5.718974 34 H 2.952149 4.199185 4.727617 4.237005 5.201397 35 H 4.537551 3.777317 4.084649 5.553794 4.932717 36 H 3.347200 2.967321 5.334156 4.130799 3.813594 37 H 4.554957 4.597901 4.284783 5.519394 5.551192 38 H 3.973650 2.853033 4.935053 5.020594 4.165147 39 H 3.352993 1.084759 6.559289 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412961 41 H 3.841425 2.165383 8.883576 3.402266 1.083672 42 H 3.308316 4.620344 7.162577 3.951270 5.120847 43 H 7.562875 8.271685 2.221481 8.916118 9.540054 44 H 5.448912 4.657652 8.147960 5.913765 5.172885 45 H 9.206974 9.459190 2.733606 10.582726 10.810310 46 H 7.470492 6.707311 2.674824 8.704698 8.043947 47 H 11.248158 11.131658 4.647485 12.615484 12.512239 48 H 9.895998 8.927120 4.628948 11.105781 10.232521 21 22 23 24 25 21 C 0.000000 22 C 6.831138 0.000000 23 C 4.712733 8.830936 0.000000 24 C 8.029095 2.531774 9.800469 0.000000 25 C 2.088064 7.664236 5.218754 8.242296 0.000000 26 C 8.987838 3.009790 11.079727 1.404608 9.261141 27 C 8.383480 3.777860 9.803434 1.404076 8.288680 28 C 10.113516 4.392485 12.197031 2.426404 10.192434 29 C 9.578561 4.954243 11.045015 2.426765 9.313707 30 C 10.390715 5.209823 12.190151 2.806816 10.223986 31 C 11.664546 6.608724 13.464021 4.230152 11.363396 32 H 4.769420 4.220667 4.865479 5.680620 5.927851 33 H 3.261334 3.777198 6.106375 4.773158 3.893322 34 H 2.650005 4.435851 5.188558 6.038418 4.135337 35 H 6.311338 4.899524 5.688380 4.866995 6.504521 36 H 5.949450 5.809683 4.298331 6.363780 6.447308 37 H 6.865259 4.714140 5.933340 5.295413 7.529863 38 H 3.739824 5.586811 5.063222 5.681228 3.226177 39 H 4.610752 7.203549 3.373311 7.386096 4.187136 40 H 4.582128 8.530575 2.162912 10.014827 5.867920 41 H 5.564887 9.384277 2.144977 9.807321 5.253701 42 H 1.081380 6.874142 4.810103 8.374917 3.149133 43 H 7.545659 1.080707 9.799136 2.937994 8.440729 44 H 3.132634 8.506034 5.764044 8.849788 1.081015 45 H 8.994396 2.702507 11.292810 2.164357 9.474322 46 H 7.865908 4.051424 8.926242 2.148217 7.687785 47 H 10.908173 5.048810 13.172243 3.409707 11.036679 48 H 10.015842 5.899597 11.226534 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747601 5.238250 6.895629 6.475930 7.220505 34 H 6.981255 6.634801 8.246197 7.954539 8.686315 35 H 6.245099 4.596578 7.173432 5.787738 6.985429 36 H 7.692480 6.284873 8.739822 7.524395 8.674135 37 H 6.527776 5.374368 7.590601 6.620102 7.638402 38 H 6.928011 5.496709 7.831931 6.593307 7.692808 39 H 8.741993 7.057274 9.649960 8.147055 9.392523 40 H 11.161264 10.312501 12.409281 11.648637 12.641717 41 H 11.164358 9.507807 12.112852 10.597634 11.862499 42 H 9.277006 8.868908 10.477797 10.117392 10.870180 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867775 8.765274 10.700655 9.688533 10.625088 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399632 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874003 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546919 3.311178 0.000000 34 H 10.062392 2.564435 1.776572 0.000000 35 H 8.219009 3.060415 4.288057 4.715676 0.000000 36 H 9.943937 2.496030 4.741024 4.512855 1.773165 37 H 8.929231 2.486904 4.912090 4.842201 1.770627 38 H 8.880002 4.030822 2.562224 3.493755 3.465573 39 H 10.550990 4.312317 4.500841 4.652591 3.455873 40 H 14.000801 4.537014 6.138519 4.707660 6.436893 41 H 13.012961 5.811266 6.567303 6.204102 5.484956 42 H 12.187961 4.674225 3.655904 2.544524 6.692985 43 H 6.607646 5.156946 4.585005 5.190715 5.964661 44 H 11.681931 6.870203 4.781418 5.187344 7.118484 45 H 4.579954 6.829689 5.821933 6.887720 6.744686 46 H 4.593652 5.575169 4.868594 6.223846 3.671573 47 H 2.674519 8.946510 7.721009 9.032530 8.214590 48 H 2.673212 8.049073 7.047597 8.556581 5.969361 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969339 4.805433 0.000000 39 H 3.120044 4.649632 2.380136 0.000000 40 H 4.944097 6.182858 5.997407 4.953125 0.000000 41 H 4.480950 6.246834 4.716903 2.499149 4.300388 42 H 6.157111 6.977041 4.550290 5.268829 4.181570 43 H 6.855974 5.696013 6.559559 8.254986 9.370020 44 H 7.140231 8.291992 3.748068 4.555439 6.653485 45 H 8.034868 6.819060 7.355570 9.204826 11.167888 46 H 5.409831 4.671596 4.716084 6.090219 9.581980 47 H 9.745256 8.545923 8.813013 10.686242 13.296654 48 H 7.740740 6.969860 6.781621 8.171300 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034037 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464720 4.165596 9.284396 0.000000 45 H 11.571467 9.171489 2.215260 10.154334 0.000000 46 H 8.520664 8.399925 4.799604 8.141204 4.297877 47 H 13.147753 11.232143 4.669340 11.549328 2.454356 48 H 10.575824 10.630547 6.335602 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935710 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8684446964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000000 -0.000002 0.000004 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3103 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3473 3268. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000003941 -0.000001807 2 9 -0.000000250 -0.000003104 -0.000001760 3 9 0.000000037 0.000001926 -0.000002493 4 8 0.000000022 0.000002092 0.000000559 5 7 -0.000000436 -0.000001575 0.000003455 6 7 -0.000000346 -0.000000343 -0.000000940 7 7 -0.000000785 -0.000000377 0.000003982 8 7 -0.000000187 -0.000001526 0.000005000 9 7 -0.000000118 0.000003267 0.000002381 10 6 -0.000000312 0.000000107 0.000000188 11 6 0.000000213 -0.000000670 -0.000002380 12 6 0.000000245 -0.000001854 0.000001260 13 6 0.000000176 0.000000687 -0.000001125 14 6 0.000000275 0.000001551 -0.000003672 15 6 0.000000355 -0.000001421 -0.000002414 16 6 0.000000231 -0.000000785 -0.000001871 17 6 0.000000345 0.000002611 -0.000000364 18 6 0.000000017 -0.000001162 -0.000000768 19 6 -0.000000414 -0.000000603 -0.000002476 20 6 0.000000398 0.000003063 -0.000001101 21 6 -0.000000080 -0.000002923 0.000003154 22 6 -0.000000383 -0.000003997 -0.000001190 23 6 0.000000602 0.000001526 -0.000001631 24 6 -0.000000168 -0.000000489 -0.000000350 25 6 -0.000000001 0.000000620 0.000005567 26 6 0.000000003 -0.000001658 0.000000143 27 6 0.000000089 0.000001663 0.000000075 28 6 -0.000000261 -0.000000768 0.000000717 29 6 0.000000214 0.000002686 0.000001008 30 6 0.000000071 0.000001504 0.000001113 31 6 0.000000609 0.000002519 0.000001835 32 1 0.000000001 -0.000001770 -0.000003101 33 1 -0.000000293 -0.000001948 0.000001975 34 1 -0.000000333 -0.000003422 0.000000517 35 1 0.000000325 0.000002710 -0.000002952 36 1 0.000000329 0.000002075 -0.000004201 37 1 0.000000300 0.000001015 -0.000005291 38 1 0.000000102 0.000001834 0.000002202 39 1 0.000000356 0.000003831 0.000000087 40 1 0.000000064 -0.000001812 -0.000002750 41 1 0.000000410 0.000004698 -0.000000823 42 1 -0.000000596 -0.000004101 0.000002584 43 1 -0.000000329 -0.000004975 -0.000001111 44 1 -0.000000249 0.000001286 0.000006762 45 1 -0.000000314 -0.000003457 0.000000117 46 1 0.000000246 0.000002683 -0.000000206 47 1 -0.000000173 -0.000001702 0.000001202 48 1 0.000000340 0.000004430 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000117 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 19 23 DE= 4.55D-12 DEPred=-2.41D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.09D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00144 0.00225 0.00365 0.00527 0.00588 Eigenvalues --- 0.00736 0.00982 0.01356 0.01474 0.01541 Eigenvalues --- 0.01687 0.01801 0.01877 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02227 Eigenvalues --- 0.02238 0.02256 0.02260 0.02271 0.02367 Eigenvalues --- 0.02462 0.02465 0.02819 0.03113 0.03893 Eigenvalues --- 0.04639 0.04949 0.05027 0.05217 0.05445 Eigenvalues --- 0.05631 0.05673 0.05842 0.06166 0.06787 Eigenvalues --- 0.07627 0.07741 0.08423 0.09262 0.12760 Eigenvalues --- 0.14598 0.15552 0.15730 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16042 0.16044 0.16112 0.16390 0.17161 Eigenvalues --- 0.17823 0.19203 0.19630 0.21240 0.22020 Eigenvalues --- 0.22530 0.22865 0.23245 0.23406 0.23992 Eigenvalues --- 0.24086 0.24392 0.24520 0.24924 0.24970 Eigenvalues --- 0.25055 0.25331 0.26039 0.26239 0.27040 Eigenvalues --- 0.27554 0.28313 0.28967 0.30336 0.30488 Eigenvalues --- 0.32165 0.33003 0.33384 0.33539 0.34416 Eigenvalues --- 0.34436 0.34540 0.34591 0.34846 0.35285 Eigenvalues --- 0.35315 0.35378 0.35419 0.35514 0.35581 Eigenvalues --- 0.35666 0.35814 0.35888 0.36043 0.36281 Eigenvalues --- 0.36675 0.39666 0.41497 0.41900 0.42244 Eigenvalues --- 0.42794 0.42961 0.44573 0.45117 0.45895 Eigenvalues --- 0.46358 0.46566 0.46758 0.47109 0.47485 Eigenvalues --- 0.47922 0.48035 0.48671 0.50116 0.51132 Eigenvalues --- 0.52115 0.52946 0.54438 0.55632 0.59372 Eigenvalues --- 0.62775 0.65376 1.22536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.67656941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44057600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.080165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762195 -1.455615 2.590392 2 9 0 -3.561676 -1.047579 1.718909 3 9 0 -6.947785 -0.992662 -1.522006 4 8 0 -0.807754 0.398535 -1.194496 5 7 0 -2.257187 1.996786 0.867211 6 7 0 1.600886 -1.023176 0.196063 7 7 0 -2.030869 2.790810 -0.214897 8 7 0 -3.938721 3.410076 0.846393 9 7 0 8.794533 0.586755 -1.735865 10 6 0 -1.523913 -0.145686 -0.105707 11 6 0 -0.842176 -1.500835 0.250659 12 6 0 -1.428447 0.829439 1.090171 13 6 0 -2.985911 -0.386743 -0.484974 14 6 0 -0.760108 -2.410684 -0.970265 15 6 0 0.517469 -1.308908 0.858066 16 6 0 -3.939336 -0.824389 0.434774 17 6 0 -3.439281 -0.162851 -1.786855 18 6 0 2.690355 -0.894901 1.029998 19 6 0 -5.271852 -1.035237 0.121265 20 6 0 -4.765928 -0.361742 -2.155287 21 6 0 -3.400471 2.371638 1.469793 22 6 0 2.418398 -1.093074 2.364945 23 6 0 -5.660439 -0.795981 -1.188885 24 6 0 3.998594 -0.576511 0.455488 25 6 0 -3.068690 3.618139 -0.172207 26 6 0 5.138378 -0.425978 1.262431 27 6 0 4.132246 -0.415476 -0.932905 28 6 0 6.369742 -0.127350 0.707179 29 6 0 5.359248 -0.116857 -1.500664 30 6 0 6.491204 0.029700 -0.683645 31 6 0 7.755720 0.335784 -1.260879 32 1 0 -1.480739 -1.969845 1.007731 33 1 0 -0.388581 1.150092 1.200279 34 1 0 -1.755658 0.368901 2.023109 35 1 0 -0.120339 -1.965571 -1.733697 36 1 0 -1.752279 -2.572949 -1.399071 37 1 0 -0.343102 -3.381670 -0.694391 38 1 0 -1.067921 1.334596 -1.263343 39 1 0 -2.718003 0.172076 -2.524612 40 1 0 -5.975995 -1.370744 0.872246 41 1 0 -5.105968 -0.185762 -3.169067 42 1 0 -3.784199 1.870310 2.347749 43 1 0 3.092622 -1.056647 3.208758 44 1 0 -3.189276 4.403706 -0.904967 45 1 0 5.064164 -0.542800 2.339065 46 1 0 3.254112 -0.529240 -1.559047 47 1 0 7.242945 -0.013687 1.340656 48 1 0 5.451387 0.004624 -2.574821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429653 0.000000 3 F 8.750424 4.687461 0.000000 4 O 4.497553 4.261837 6.304179 0.000000 5 N 4.899499 3.419830 6.053666 2.984275 0.000000 6 N 2.573561 5.382536 8.719659 3.123534 4.945233 7 N 5.805426 4.562478 6.340289 2.859826 1.361121 8 N 6.986779 4.557865 5.835057 4.799746 2.196674 9 N 9.349130 12.933770 15.822796 9.619378 11.441359 10 C 3.769768 2.880124 5.669362 1.412275 2.464640 11 C 2.837322 3.123600 6.378012 2.386894 3.823054 12 C 3.503005 2.910184 6.372332 2.406375 1.448869 13 C 4.964741 2.371774 4.139930 2.421662 2.835605 14 C 3.988463 4.115640 6.372013 2.818557 5.004334 15 C 1.755667 4.177172 7.841860 2.980703 4.315833 16 C 5.210520 1.356998 3.592781 3.735889 3.312953 17 C 6.203541 3.617749 3.615015 2.755172 3.620144 18 C 2.543036 6.291725 9.970759 4.342594 5.732934 19 C 6.533225 2.340368 2.347532 4.869816 4.340255 20 C 7.367372 4.114607 2.357881 4.143462 4.581695 21 C 5.764667 3.432067 5.731738 4.208771 1.345629 22 C 1.710343 6.015041 10.141196 5.030167 5.800995 23 C 7.481194 3.594910 1.344214 4.997545 4.858931 24 C 3.975540 7.679571 11.131347 5.174374 6.776885 25 C 6.931854 5.058485 6.174854 4.064819 2.089907 26 C 4.687709 8.734168 12.415698 6.486355 7.792327 27 C 4.985254 8.162604 11.110683 5.013447 7.062881 28 C 6.062620 10.025142 13.530505 7.443748 8.886027 29 C 6.297770 9.529679 12.338175 6.196070 8.251327 30 C 6.763654 10.391976 13.503869 7.326104 9.099940 31 C 8.182347 11.784578 14.765704 8.563962 10.370439 32 H 2.792847 2.384669 6.102709 3.303322 4.044352 33 H 3.169606 3.894517 7.417910 2.544699 2.078344 34 H 3.160735 2.315308 6.432720 3.354458 2.058554 35 H 4.442597 4.960444 6.899666 2.520372 5.199146 36 H 4.846321 3.914393 5.431915 3.124691 5.125763 37 H 3.964992 4.650937 7.072068 3.841348 5.918624 38 H 5.097634 4.559320 6.328968 0.973980 2.528262 39 H 6.397219 4.495199 4.500320 2.338705 3.878966 40 H 6.954310 2.578801 2.611468 5.840589 5.016953 41 H 8.319809 5.198065 2.599266 4.766023 5.400982 42 H 5.638293 2.993164 5.760199 4.855188 2.130670 43 H 2.443859 6.819048 11.099280 6.059632 6.589898 44 H 7.884370 6.061346 6.605144 4.668712 3.130921 45 H 4.404922 8.662823 12.625259 6.917485 7.887841 46 H 4.928048 7.580807 10.212484 4.182395 6.530081 47 H 6.755821 10.860563 14.509653 8.450484 9.722070 48 H 7.127429 10.038852 12.483688 6.421629 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282520 0.000000 8 N 7.124878 2.269301 0.000000 9 N 7.620550 11.151705 13.295674 0.000000 10 C 3.259665 2.981936 4.402413 10.472068 0.000000 11 C 2.489918 4.477494 5.836140 10.058353 1.558265 12 C 3.661757 2.431685 3.608405 10.609180 1.545997 13 C 4.680551 3.328947 4.134757 11.886601 1.529506 14 C 2.976541 5.407491 6.876414 10.043006 2.541864 15 C 1.301415 4.944994 6.490499 8.878727 2.539524 16 C 5.548924 4.139322 4.254424 12.994399 2.566520 17 C 5.484104 3.630260 4.466458 12.256863 2.548565 18 C 1.377986 6.117532 7.906402 6.863402 4.428454 19 C 6.873156 5.025497 4.697218 14.280861 3.858739 20 C 6.819286 4.602635 4.890907 13.600061 3.841630 21 C 6.177436 2.211266 1.325403 12.734998 3.512918 22 C 2.318892 6.444852 7.937085 7.764893 4.747997 23 C 7.395711 5.194950 4.979718 14.531255 4.325160 24 C 2.452716 6.938494 8.890818 5.399652 5.567641 25 C 6.594116 1.327919 1.355652 12.343839 4.069046 26 C 3.742678 7.995519 9.863170 4.835585 6.807090 27 C 2.837544 6.984253 9.107209 4.835921 5.722690 28 C 4.879112 8.940702 10.899412 3.515398 7.935421 29 C 4.222035 8.044971 10.217639 3.514480 7.023150 30 C 5.079138 8.970461 11.070288 2.592837 8.037839 31 C 6.469269 10.143893 12.274031 1.169500 9.363644 32 H 3.324364 4.945837 5.917031 10.938223 2.137560 33 H 3.112800 2.718785 4.223299 9.657529 2.161856 34 H 4.067230 3.309088 3.924178 11.201958 2.202355 35 H 2.752216 5.346030 7.080571 9.273042 2.816443 36 H 4.023676 5.499981 6.754200 11.015099 2.759809 37 H 3.183471 6.417007 7.837748 10.016458 3.494632 38 H 3.848569 2.036435 4.123117 9.902047 1.933723 39 H 5.242471 3.558751 4.830991 11.546972 2.716233 40 H 7.614929 5.836475 5.196864 15.126220 4.719978 41 H 7.550314 5.200321 5.515110 13.995527 4.713481 42 H 6.480830 3.238617 2.156113 13.287134 3.897767 43 H 3.361954 7.264607 8.658647 7.724109 5.755687 44 H 7.321814 2.102270 2.148542 12.604411 4.910115 45 H 4.100917 8.244706 9.945112 5.638847 7.038279 46 H 2.461207 6.384395 8.546415 5.654465 5.008875 47 H 5.844826 9.812674 11.704533 3.497562 8.886348 48 H 4.853919 8.325637 10.558217 3.495618 7.400941 11 12 13 14 15 11 C 0.000000 12 C 2.545323 0.000000 13 C 2.525462 2.527028 0.000000 14 C 1.524866 3.897496 3.047301 0.000000 15 C 1.501471 2.900515 3.863653 2.487752 0.000000 16 C 3.175512 3.077215 1.395167 3.820727 4.503004 17 C 3.561827 3.647652 1.396626 3.591314 4.895398 18 C 3.667874 4.465591 5.896894 4.266656 2.218647 19 C 4.455957 4.380361 2.452264 4.841397 5.842432 20 C 4.741512 4.805277 2.441113 4.652852 6.155624 21 C 4.798667 2.532068 3.406118 5.982976 5.410257 22 C 3.907405 4.485457 6.150406 4.791933 2.435323 23 C 5.077870 5.074036 2.795723 5.164136 6.528373 24 C 4.932483 5.642011 7.050091 5.295490 3.580042 25 C 5.598220 3.472872 4.017928 6.504856 6.180436 26 C 6.160034 6.687969 8.310176 6.611818 4.721850 27 C 5.227208 6.046814 7.132295 5.283690 4.131877 28 C 7.355721 7.865995 9.434869 7.672171 5.972265 29 C 6.590917 7.326712 8.411073 6.556637 5.516105 30 C 7.549432 8.155174 9.488340 7.656315 6.313022 31 C 8.920860 9.493159 10.793828 8.952479 7.719275 32 H 1.095852 2.800986 2.645737 2.150841 2.109993 33 H 2.852182 1.093738 3.456597 4.186696 2.642862 34 H 2.733485 1.090659 2.893960 4.204462 3.056055 35 H 2.162105 4.182996 3.501930 1.090991 2.748680 36 H 2.167793 4.228172 2.671501 1.092981 3.441544 37 H 2.163269 4.700646 3.999735 1.092160 2.728927 38 H 3.222240 2.433966 2.692128 3.769319 3.741918 39 H 3.744260 3.893807 2.131707 3.594440 4.909593 40 H 5.172948 5.056529 3.427960 5.628658 6.493774 41 H 5.621731 5.718033 3.426279 5.354578 7.007303 42 H 4.941448 2.866092 3.708891 6.203326 5.552561 43 H 4.942701 5.337209 7.144298 5.843046 3.495827 44 H 6.458170 4.456061 4.813123 7.234711 7.034359 45 H 6.337517 6.752539 8.532483 6.954338 4.842800 46 H 4.582424 5.548939 6.333390 4.472188 3.733568 47 H 8.292700 8.715884 10.397191 8.668034 6.866040 48 H 7.061068 7.838661 8.701070 6.854998 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656731 6.785499 0.000000 19 C 1.385043 2.785732 8.015126 0.000000 20 C 2.757846 1.391148 8.125667 2.427395 0.000000 21 C 3.402386 4.126851 6.925450 4.114292 4.740996 22 C 6.649701 7.239831 1.376705 8.011079 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941826 7.779537 1.463873 9.287805 9.147629 25 C 4.567549 4.127991 7.414812 5.156933 4.759482 26 C 9.124069 9.107338 2.503343 10.490298 10.477605 27 C 8.196840 7.623717 2.482315 9.483272 8.981905 28 C 10.336206 10.121186 3.772431 11.691633 11.500079 29 C 9.524190 8.803302 3.759334 10.793256 10.149271 30 C 10.525041 9.993431 4.270586 11.838558 11.359664 31 C 11.874156 11.218437 5.693911 13.172231 12.572915 32 H 2.772192 3.861454 4.307438 4.003980 4.835613 33 H 4.134300 4.466941 3.700114 5.457680 5.718972 34 H 2.952152 4.199187 4.727631 4.237008 5.201400 35 H 4.537544 3.777300 4.084647 5.553783 4.932698 36 H 3.347188 2.967309 5.334156 4.130784 3.813578 37 H 4.554953 4.597890 4.284786 5.519386 5.551178 38 H 3.973644 2.853026 4.935049 5.020587 4.165139 39 H 3.352993 1.084759 6.559271 3.870454 2.148338 40 H 2.153570 3.868429 8.680837 1.082753 3.412961 41 H 3.841425 2.165383 8.883562 3.402265 1.083672 42 H 3.308314 4.620353 7.162592 3.951271 5.120857 43 H 7.562894 8.271685 2.221481 8.916138 9.540057 44 H 5.448897 4.657647 8.147969 5.913745 5.172874 45 H 9.206988 9.459183 2.733606 10.582739 10.810305 46 H 7.470484 6.707283 2.674824 8.704686 8.043918 47 H 11.248167 11.131644 4.647485 12.615491 12.512225 48 H 9.895989 8.927089 4.628948 11.105767 10.232486 21 22 23 24 25 21 C 0.000000 22 C 6.831161 0.000000 23 C 4.712732 8.830944 0.000000 24 C 8.029107 2.531775 9.800462 0.000000 25 C 2.088064 7.664255 5.218741 8.242305 0.000000 26 C 8.987858 3.009791 11.079725 1.404608 9.261157 27 C 8.383483 3.777860 9.803418 1.404076 8.288679 28 C 10.113535 4.392486 12.197024 2.426404 10.192449 29 C 9.578564 4.954243 11.044995 2.426765 9.313707 30 C 10.390726 5.209824 12.190137 2.806816 10.223993 31 C 11.664556 6.608725 13.464004 4.230153 11.363403 32 H 4.769418 4.220666 4.865488 5.680619 5.927850 33 H 3.261333 3.777217 6.106374 4.773173 3.893322 34 H 2.650005 4.435872 5.188562 6.038431 4.135338 35 H 6.311339 4.899521 5.688363 4.866993 6.504524 36 H 5.949442 5.809681 4.298314 6.363780 6.447301 37 H 6.865256 4.714136 5.933328 5.295418 7.529862 38 H 3.739824 5.586813 5.063213 5.681222 3.226178 39 H 4.610760 7.203540 3.373311 7.386072 4.187139 40 H 4.582119 8.530597 2.162912 10.014835 5.867900 41 H 5.564893 9.384273 2.144977 9.807300 5.253697 42 H 1.081380 6.874166 4.810111 8.374930 3.149133 43 H 7.545687 1.080707 9.799148 2.937995 8.440754 44 H 3.132634 8.506052 5.764027 8.849796 1.081015 45 H 8.994422 2.702508 11.292814 2.164357 9.474346 46 H 7.865904 4.051424 8.926220 2.148217 7.687776 47 H 10.908196 5.048811 13.172239 3.409707 11.036699 48 H 10.015840 5.899597 11.226508 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747620 5.238259 6.895646 6.475939 7.220518 34 H 6.981274 6.634808 8.246215 7.954547 8.686328 35 H 6.245096 4.596579 7.173429 5.787739 6.985428 36 H 7.692479 6.284874 8.739822 7.524396 8.674136 37 H 6.527778 5.374377 7.590604 6.620111 7.638409 38 H 6.928008 5.496697 7.831927 6.593295 7.692800 39 H 8.741973 7.057242 9.649935 8.147021 9.392493 40 H 11.161277 10.312499 12.409291 11.648634 12.641720 41 H 11.164341 9.507775 12.112829 10.597597 11.862468 42 H 9.277027 8.868913 10.477817 10.117398 10.870193 43 H 2.893277 4.318020 4.226228 5.310316 5.280275 44 H 9.867790 8.765272 10.700669 9.688530 10.625093 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546932 3.311177 0.000000 34 H 10.062405 2.564431 1.776572 0.000000 35 H 8.219008 3.060415 4.288068 4.715678 0.000000 36 H 9.943937 2.496031 4.741026 4.512850 1.773165 37 H 8.929238 2.486903 4.912098 4.842200 1.770627 38 H 8.879993 4.030822 2.562222 3.493754 3.465580 39 H 10.550958 4.312319 4.500837 4.652592 3.455856 40 H 14.000802 4.537026 6.138519 4.707664 6.436883 41 H 13.012925 5.811272 6.567300 6.204105 5.484934 42 H 12.187974 4.674224 3.655903 2.544524 6.692986 43 H 6.607647 5.156945 4.585026 5.190739 5.964657 44 H 11.681935 6.870202 4.781418 5.187345 7.118487 45 H 4.579954 6.829690 5.821954 6.887743 6.744682 46 H 4.593653 5.575169 4.868598 6.223849 3.671576 47 H 2.674519 8.946510 7.721028 9.032550 8.214587 48 H 2.673212 8.049073 7.047603 8.556585 5.969362 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969342 4.805438 0.000000 39 H 3.120036 4.649621 2.380131 0.000000 40 H 4.944082 6.182852 5.997399 4.953125 0.000000 41 H 4.480934 6.246819 4.716895 2.499149 4.300388 42 H 6.157102 6.977038 4.550290 5.268839 4.181568 43 H 6.855971 5.696008 6.559562 8.254978 9.370046 44 H 7.140225 8.291992 3.748069 4.555441 6.653463 45 H 8.034866 6.819058 7.355571 9.204810 11.167908 46 H 5.409833 4.671609 4.716068 6.090183 9.581972 47 H 9.745254 8.545924 8.813011 10.686219 13.296668 48 H 7.740742 6.969871 6.781606 8.171261 12.014948 41 42 43 44 45 41 H 0.000000 42 H 6.034050 0.000000 43 H 10.423626 7.523237 0.000000 44 H 5.464712 4.165596 9.284419 0.000000 45 H 11.571456 9.171517 2.215261 10.154356 0.000000 46 H 8.520627 8.399924 4.799604 8.141194 4.297877 47 H 13.147732 11.232167 4.669341 11.549347 2.454356 48 H 10.575780 10.630547 6.335602 9.838770 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935702 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8685624223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000004600 -0.000001895 2 9 -0.000000172 -0.000002985 -0.000002084 3 9 0.000000063 0.000001922 -0.000002464 4 8 0.000000539 0.000001746 0.000000429 5 7 -0.000001036 -0.000001933 0.000002941 6 7 -0.000000257 -0.000000433 -0.000000884 7 7 0.000000077 0.000000926 0.000004732 8 7 -0.000000340 -0.000001857 0.000004879 9 7 0.000000127 0.000003312 0.000002409 10 6 -0.000000069 -0.000000009 -0.000000081 11 6 0.000000062 -0.000000448 -0.000002368 12 6 -0.000000024 -0.000002177 0.000001230 13 6 -0.000000085 0.000000428 -0.000000689 14 6 0.000000291 0.000001390 -0.000003731 15 6 0.000000031 -0.000000755 -0.000002320 16 6 0.000000097 -0.000001068 -0.000001648 17 6 0.000000103 0.000002602 -0.000000790 18 6 0.000000220 -0.000001744 -0.000000854 19 6 -0.000000176 -0.000000562 -0.000002372 20 6 0.000000288 0.000003076 -0.000001089 21 6 0.000000251 -0.000002288 0.000004046 22 6 -0.000000446 -0.000003264 -0.000001218 23 6 0.000000516 0.000001542 -0.000001714 24 6 -0.000000086 -0.000000594 -0.000000136 25 6 -0.000000290 -0.000000014 0.000005092 26 6 -0.000000176 -0.000001697 0.000000193 27 6 0.000000168 0.000001729 0.000000025 28 6 -0.000000254 -0.000000795 0.000000975 29 6 0.000000187 0.000002721 0.000000844 30 6 0.000000085 0.000001506 0.000001059 31 6 0.000000267 0.000002468 0.000001678 32 1 -0.000000130 -0.000001692 -0.000003140 33 1 -0.000000266 -0.000001926 0.000001986 34 1 -0.000000359 -0.000003347 0.000000518 35 1 0.000000361 0.000002751 -0.000003013 36 1 0.000000395 0.000002052 -0.000004162 37 1 0.000000323 0.000001056 -0.000005309 38 1 0.000000039 0.000001958 0.000002158 39 1 0.000000348 0.000003807 0.000000116 40 1 0.000000037 -0.000001807 -0.000002785 41 1 0.000000422 0.000004692 -0.000000820 42 1 -0.000000520 -0.000004017 0.000002624 43 1 -0.000000327 -0.000004867 -0.000001086 44 1 -0.000000211 0.000001222 0.000006748 45 1 -0.000000309 -0.000003423 0.000000039 46 1 0.000000274 0.000002670 -0.000000214 47 1 -0.000000151 -0.000001696 0.000001224 48 1 0.000000341 0.000004421 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006748 RMS 0.000002024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000117 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 19 20 24 DE= -1.82D-11 DEPred=-2.08D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 5.52D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00199 0.00345 0.00505 0.00545 Eigenvalues --- 0.00723 0.00984 0.01359 0.01431 0.01519 Eigenvalues --- 0.01647 0.01801 0.01878 0.02029 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02230 Eigenvalues --- 0.02236 0.02256 0.02260 0.02271 0.02374 Eigenvalues --- 0.02409 0.02464 0.02822 0.03390 0.03885 Eigenvalues --- 0.04720 0.04973 0.05044 0.05180 0.05437 Eigenvalues --- 0.05630 0.05673 0.05943 0.06538 0.06797 Eigenvalues --- 0.07624 0.08045 0.08449 0.09253 0.12763 Eigenvalues --- 0.14258 0.15523 0.15726 0.15985 0.15995 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16019 0.16047 0.16117 0.16328 0.17194 Eigenvalues --- 0.17942 0.19208 0.19570 0.21149 0.22046 Eigenvalues --- 0.22489 0.22908 0.23040 0.23520 0.23849 Eigenvalues --- 0.24084 0.24396 0.24514 0.24868 0.24976 Eigenvalues --- 0.25054 0.25352 0.26033 0.26252 0.27038 Eigenvalues --- 0.27561 0.28278 0.28904 0.30353 0.31923 Eigenvalues --- 0.32285 0.32994 0.33367 0.33577 0.34404 Eigenvalues --- 0.34429 0.34540 0.34585 0.34860 0.35284 Eigenvalues --- 0.35310 0.35376 0.35420 0.35543 0.35648 Eigenvalues --- 0.35681 0.35828 0.35889 0.36143 0.36284 Eigenvalues --- 0.36685 0.39821 0.41482 0.41860 0.42305 Eigenvalues --- 0.42731 0.43193 0.44737 0.45200 0.46057 Eigenvalues --- 0.46363 0.46695 0.46980 0.47176 0.47457 Eigenvalues --- 0.47873 0.48119 0.48602 0.50071 0.51937 Eigenvalues --- 0.52174 0.53015 0.54327 0.55263 0.59275 Eigenvalues --- 0.62835 0.65449 1.22141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.89198452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42424887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 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0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.467185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.455644 2.590374 2 9 0 -3.561657 -1.047576 1.718914 3 9 0 -6.947806 -0.992663 -1.521960 4 8 0 -0.807764 0.398519 -1.194527 5 7 0 -2.257162 1.996788 0.867197 6 7 0 1.600881 -1.023180 0.196053 7 7 0 -2.030848 2.790812 -0.214912 8 7 0 -3.938680 3.410097 0.846404 9 7 0 8.794534 0.586784 -1.735828 10 6 0 -1.523914 -0.145694 -0.105728 11 6 0 -0.842181 -1.500844 0.250637 12 6 0 -1.428430 0.829433 1.090147 13 6 0 -2.985918 -0.386747 -0.484977 14 6 0 -0.760110 -2.410692 -0.970289 15 6 0 0.517462 -1.308919 0.858049 16 6 0 -3.939332 -0.824389 0.434784 17 6 0 -3.439303 -0.162859 -1.786854 18 6 0 2.690347 -0.894908 1.029994 19 6 0 -5.271853 -1.035236 0.121292 20 6 0 -4.765955 -0.361748 -2.155269 21 6 0 -3.400429 2.371656 1.469800 22 6 0 2.418383 -1.093086 2.364938 23 6 0 -5.660456 -0.795983 -1.188855 24 6 0 3.998587 -0.576510 0.455492 25 6 0 -3.068663 3.618148 -0.172211 26 6 0 5.138363 -0.425964 1.262443 27 6 0 4.132248 -0.415480 -0.932901 28 6 0 6.369730 -0.127329 0.707199 29 6 0 5.359252 -0.116853 -1.500652 30 6 0 6.491200 0.029716 -0.683625 31 6 0 7.755719 0.335807 -1.260851 32 1 0 -1.480746 -1.969855 1.007706 33 1 0 -0.388560 1.150077 1.200246 34 1 0 -1.755635 0.368898 2.023090 35 1 0 -0.120334 -1.965580 -1.733717 36 1 0 -1.752279 -2.572953 -1.399101 37 1 0 -0.343107 -3.381679 -0.694413 38 1 0 -1.067929 1.334580 -1.263376 39 1 0 -2.718034 0.172065 -2.524620 40 1 0 -5.975987 -1.370739 0.872282 41 1 0 -5.106007 -0.185771 -3.169045 42 1 0 -3.784149 1.870335 2.347763 43 1 0 3.092603 -1.056661 3.208756 44 1 0 -3.189252 4.403715 -0.904971 45 1 0 5.064143 -0.542781 2.339077 46 1 0 3.254120 -0.529252 -1.559048 47 1 0 7.242926 -0.013656 1.340681 48 1 0 5.451398 0.004625 -2.574809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429621 0.000000 3 F 8.750403 4.687461 0.000000 4 O 4.497569 4.261837 6.304182 0.000000 5 N 4.899496 3.419837 6.053679 2.984279 0.000000 6 N 2.573561 5.382518 8.719664 3.123541 4.945213 7 N 5.805432 4.562486 6.340310 2.859833 1.361121 8 N 6.986771 4.557880 5.835090 4.799753 2.196674 9 N 9.349130 12.933748 15.822821 9.619386 11.441321 10 C 3.769771 2.880122 5.669362 1.412275 2.464643 11 C 2.837322 3.123594 6.378010 2.386894 3.823055 12 C 3.503004 2.910184 6.372335 2.406376 1.448869 13 C 4.964734 2.371773 4.139930 2.421664 2.835612 14 C 3.988459 4.115648 6.372027 2.818549 5.004338 15 C 1.755667 4.177152 7.841855 2.980711 4.315822 16 C 5.210498 1.356998 3.592781 3.735890 3.312962 17 C 6.203539 3.617748 3.615015 2.755176 3.620154 18 C 2.543036 6.291698 9.970758 4.342605 5.732909 19 C 6.533199 2.340368 2.347532 4.869818 4.340266 20 C 7.367363 4.114607 2.357881 4.143466 4.581707 21 C 5.764655 3.432085 5.731767 4.208779 1.345629 22 C 1.710343 6.015005 10.141181 5.030179 5.800972 23 C 7.481176 3.594910 1.344215 4.997548 4.858943 24 C 3.975540 7.679546 11.131353 5.174384 6.776854 25 C 6.931855 5.058496 6.174880 4.064825 2.089907 26 C 4.687708 8.734135 12.415697 6.486363 7.792287 27 C 4.985254 8.162588 11.110703 5.013458 7.062857 28 C 6.062620 10.025111 13.530510 7.443755 8.885985 29 C 6.297770 9.529662 12.338199 6.196079 8.251299 30 C 6.763654 10.391953 13.503886 7.326112 9.099904 31 C 8.182346 11.784555 14.765725 8.563969 10.370401 32 H 2.792844 2.384660 6.102693 3.303321 4.044356 33 H 3.169613 3.894514 7.417914 2.544702 2.078344 34 H 3.160723 2.315305 6.432718 3.354458 2.058553 35 H 4.442593 4.960453 6.899694 2.520366 5.199148 36 H 4.846318 3.914414 5.431935 3.124676 5.125772 37 H 3.964985 4.650940 7.072077 3.841343 5.918626 38 H 5.097651 4.559320 6.328971 0.973980 2.528267 39 H 6.397227 4.495198 4.500320 2.338710 3.878974 40 H 6.954277 2.578800 2.611469 5.840591 5.016964 41 H 8.319804 5.198064 2.599266 4.766027 5.400993 42 H 5.638273 2.993186 5.760229 4.855196 2.130670 43 H 2.443859 6.819009 11.099260 6.059646 6.589873 44 H 7.884374 6.061356 6.605172 4.668718 3.130921 45 H 4.404922 8.662784 12.625249 6.917491 7.887797 46 H 4.928049 7.580798 10.212512 4.182408 6.530066 47 H 6.755821 10.860528 14.509654 8.450490 9.722024 48 H 7.127429 10.038841 12.483722 6.421638 8.673984 6 7 8 9 10 6 N 0.000000 7 N 5.282507 0.000000 8 N 7.124860 2.269301 0.000000 9 N 7.620551 11.151674 13.295629 0.000000 10 C 3.259662 2.981941 4.402419 10.472064 0.000000 11 C 2.489918 4.477497 5.836145 10.058355 1.558264 12 C 3.661735 2.431686 3.608406 10.609147 1.545998 13 C 4.680553 3.328960 4.134773 11.886608 1.529507 14 C 2.976545 5.407496 6.876428 10.043014 2.541865 15 C 1.301415 4.944990 6.490489 8.878728 2.539523 16 C 5.548917 4.139335 4.254445 12.994396 2.566520 17 C 5.484116 3.630277 4.466478 12.256890 2.548566 18 C 1.377986 6.117516 7.906375 6.863402 4.428451 19 C 6.873152 5.025514 4.697246 14.280865 3.858739 20 C 6.819297 4.602655 4.890934 13.600093 3.841631 21 C 6.177415 2.211266 1.325404 12.734950 3.512927 22 C 2.318892 6.444839 7.937055 7.764893 4.747995 23 C 7.395715 5.194970 4.979748 14.531275 4.325160 24 C 2.452716 6.938471 8.890784 5.399652 5.567638 25 C 6.594102 1.327918 1.355652 12.343804 4.069051 26 C 3.742678 7.995487 9.863121 4.835584 6.807084 27 C 2.837544 6.984237 9.107186 4.835922 5.722689 28 C 4.879112 8.940668 10.899361 3.515397 7.935414 29 C 4.222036 8.044949 10.217611 3.514481 7.023149 30 C 5.079138 8.970432 11.070246 2.592837 8.037835 31 C 6.469269 10.143862 12.273986 1.169500 9.363639 32 H 3.324365 4.945842 5.917037 10.938225 2.137560 33 H 3.112768 2.718785 4.223298 9.657486 2.161856 34 H 4.067204 3.309087 3.924177 11.201920 2.202355 35 H 2.752219 5.346035 7.080584 9.273050 2.816446 36 H 4.023679 5.499989 6.754222 11.015107 2.759809 37 H 3.183479 6.417012 7.837760 10.016474 3.494632 38 H 3.848573 2.036443 4.123124 9.902050 1.933723 39 H 5.242490 3.558766 4.831007 11.547009 2.716235 40 H 7.614920 5.836490 5.196892 15.126217 4.719978 41 H 7.550331 5.200341 5.515138 13.995571 4.713481 42 H 6.480805 3.238618 2.156113 13.287080 3.897776 43 H 3.361954 7.264592 8.658612 7.724108 5.755684 44 H 7.321804 2.102270 2.148542 12.604381 4.910118 45 H 4.100917 8.244671 9.945055 5.638846 7.038270 46 H 2.461208 6.384388 8.546405 5.654466 5.008878 47 H 5.844826 9.812635 11.704474 3.497560 8.886339 48 H 4.853920 8.325620 10.558195 3.495620 7.400941 11 12 13 14 15 11 C 0.000000 12 C 2.545321 0.000000 13 C 2.525460 2.527030 0.000000 14 C 1.524866 3.897494 3.047311 0.000000 15 C 1.501471 2.900502 3.863650 2.487753 0.000000 16 C 3.175508 3.077216 1.395167 3.820739 4.502993 17 C 3.561828 3.647655 1.396627 3.591324 4.895402 18 C 3.667875 4.465567 5.896893 4.266659 2.218647 19 C 4.455954 4.380363 2.452265 4.841411 5.842422 20 C 4.741512 4.805280 2.441113 4.652865 6.155625 21 C 4.798673 2.532069 3.406136 5.982991 5.410245 22 C 3.907405 4.485436 6.150398 4.791935 2.435323 23 C 5.077868 5.074039 2.795724 5.164150 6.528368 24 C 4.932483 5.641983 7.050092 5.295495 3.580042 25 C 5.598223 3.472873 4.017941 6.504864 6.180430 26 C 6.160035 6.687935 8.310172 6.611824 4.721850 27 C 5.227209 6.046790 7.132303 5.283695 4.131877 28 C 7.355722 7.865960 9.434867 7.672178 5.972265 29 C 6.590919 7.326685 8.411081 6.556643 5.516105 30 C 7.549432 8.155142 9.488344 7.656322 6.313022 31 C 8.920861 9.493126 10.793833 8.952487 7.719276 32 H 1.095852 2.800989 2.645728 2.150842 2.109993 33 H 2.852177 1.093738 3.456599 4.186687 2.642846 34 H 2.733482 1.090659 2.893958 4.204463 3.056037 35 H 2.162105 4.182991 3.501947 1.090991 2.748679 36 H 2.167793 4.228175 2.671513 1.092981 3.441545 37 H 2.163269 4.700643 3.999741 1.092160 2.728929 38 H 3.222240 2.433969 2.692128 3.769313 3.741924 39 H 3.744263 3.893810 2.131707 3.594447 4.909603 40 H 5.172943 5.056530 3.427960 5.628672 6.493759 41 H 5.621731 5.718036 3.426279 5.354590 7.007308 42 H 4.941454 2.866093 3.708909 6.203344 5.552546 43 H 4.942700 5.337189 7.144289 5.843048 3.495827 44 H 6.458173 4.456062 4.813134 7.234718 7.034356 45 H 6.337517 6.752503 8.532473 6.954345 4.842800 46 H 4.582426 5.548921 6.333404 4.472191 3.733568 47 H 8.292700 8.715846 10.397186 8.668042 6.866040 48 H 7.061070 7.838637 8.701084 6.855003 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656718 6.785509 0.000000 19 C 1.385044 2.785732 8.015115 0.000000 20 C 2.757846 1.391148 8.125675 2.427395 0.000000 21 C 3.402409 4.126872 6.925419 4.114319 4.741022 22 C 6.649680 7.239833 1.376705 8.011057 8.519498 23 C 2.366278 2.385785 8.641121 1.387349 1.386596 24 C 7.941816 7.779552 1.463873 9.287798 9.147644 25 C 4.567564 4.128008 7.414793 5.156954 4.759505 26 C 9.124052 9.107348 2.503343 10.490284 10.477615 27 C 8.196840 7.623742 2.482315 9.483277 8.981932 28 C 10.336192 10.121200 3.772431 11.691623 11.500094 29 C 9.524189 8.803328 3.759334 10.793263 10.149301 30 C 10.525034 9.993452 4.270586 11.838557 11.359689 31 C 11.874151 11.218461 5.693911 13.172233 12.572943 32 H 2.772179 3.861443 4.307438 4.003965 4.835599 33 H 4.134300 4.466945 3.700083 5.457682 5.718976 34 H 2.952149 4.199187 4.727599 4.237006 5.201399 35 H 4.537561 3.777324 4.084650 5.553805 4.932725 36 H 3.347209 2.967315 5.334159 4.130808 3.813590 37 H 4.554959 4.597897 4.284793 5.519394 5.551186 38 H 3.973645 2.853028 4.935058 5.020589 4.165142 39 H 3.352993 1.084759 6.559291 3.870454 2.148338 40 H 2.153570 3.868429 8.680819 1.082753 3.412961 41 H 3.841425 2.165383 8.883577 3.402265 1.083672 42 H 3.308339 4.620373 7.162554 3.951301 5.120882 43 H 7.562869 8.271686 2.221481 8.916110 9.540053 44 H 5.448911 4.657664 8.147955 5.913766 5.172898 45 H 9.206965 9.459188 2.733606 10.582717 10.810308 46 H 7.470490 6.707313 2.674824 8.704699 8.043951 47 H 11.248149 11.131656 4.647485 12.615477 12.512237 48 H 9.895995 8.927121 4.628948 11.105781 10.232524 21 22 23 24 25 21 C 0.000000 22 C 6.831126 0.000000 23 C 4.712760 8.830931 0.000000 24 C 8.029069 2.531775 9.800467 0.000000 25 C 2.088064 7.664237 5.218765 8.242280 0.000000 26 C 8.987806 3.009791 11.079723 1.404608 9.261120 27 C 8.383455 3.777860 9.803435 1.404076 8.288662 28 C 10.113481 4.392485 12.197027 2.426404 10.192410 29 C 9.578532 4.954243 11.045016 2.426765 9.313685 30 C 10.390681 5.209824 12.190151 2.806816 10.223960 31 C 11.664509 6.608724 13.464021 4.230153 11.363368 32 H 4.769427 4.220664 4.865473 5.680620 5.927854 33 H 3.261330 3.777197 6.106377 4.773135 3.893323 34 H 2.650003 4.435841 5.188560 6.038396 4.135337 35 H 6.311352 4.899521 5.688389 4.866997 6.504533 36 H 5.949467 5.809683 4.298334 6.363784 6.447313 37 H 6.865268 4.714141 5.933337 5.295429 7.529869 38 H 3.739831 5.586823 5.063216 5.681228 3.226183 39 H 4.610777 7.203553 3.373311 7.386097 4.187154 40 H 4.582145 8.530566 2.162912 10.014821 5.867921 41 H 5.564918 9.384276 2.144977 9.807323 5.253720 42 H 1.081380 6.874123 4.810139 8.374886 3.149133 43 H 7.545647 1.080707 9.799131 2.937995 8.440733 44 H 3.132634 8.506039 5.764052 8.849775 1.081015 45 H 8.994363 2.702508 11.292804 2.164357 9.474303 46 H 7.865889 4.051424 8.926245 2.148217 7.687771 47 H 10.908135 5.048811 13.172238 3.409707 11.036653 48 H 10.015814 5.899597 11.226537 3.410439 9.561457 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139034 8.069398 7.517383 8.391115 33 H 5.747578 5.238223 6.895603 6.475901 7.220476 34 H 6.981232 6.634779 8.246172 7.954516 8.686290 35 H 6.245101 4.596583 7.173435 5.787743 6.985434 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527791 5.374386 7.590619 6.620122 7.638422 38 H 6.928011 5.496704 7.831929 6.593300 7.692802 39 H 8.741995 7.057276 9.649961 8.147057 9.392525 40 H 11.161255 10.312498 12.409272 11.648634 12.641712 41 H 11.164359 9.507811 12.112854 10.597638 11.862503 42 H 9.276968 8.868881 10.477756 10.117360 10.870142 43 H 2.893277 4.318020 4.226228 5.310316 5.280275 44 H 9.867758 8.765260 10.700635 9.688513 10.625065 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399632 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786456 0.000000 33 H 8.546889 3.311180 0.000000 34 H 10.062366 2.564436 1.776572 0.000000 35 H 8.219014 3.060415 4.288053 4.715675 0.000000 36 H 9.943943 2.496032 4.741021 4.512858 1.773165 37 H 8.929252 2.486902 4.912089 4.842199 1.770627 38 H 8.879995 4.030821 2.562228 3.493757 3.465575 39 H 10.550992 4.312312 4.500843 4.652593 3.455879 40 H 14.000796 4.537011 6.138519 4.707660 6.436904 41 H 13.012965 5.811259 6.567306 6.204105 5.484963 42 H 12.187921 4.674235 3.655898 2.544522 6.693000 43 H 6.607647 5.156943 4.585008 5.190706 5.964657 44 H 11.681905 6.870205 4.781420 5.187344 7.118496 45 H 4.579954 6.829689 5.821913 6.887697 6.744687 46 H 4.593653 5.575170 4.868569 6.223827 3.671578 47 H 2.674519 8.946510 7.720983 9.032504 8.214593 48 H 2.673212 8.049075 7.047567 8.556558 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969329 4.805433 0.000000 39 H 3.120032 4.649627 2.380132 0.000000 40 H 4.944108 6.182859 5.997401 4.953125 0.000000 41 H 4.480942 6.246827 4.716898 2.499149 4.300388 42 H 6.157133 6.977052 4.550298 5.268856 4.181598 43 H 6.855972 5.696011 6.559574 8.254991 9.370009 44 H 7.140235 8.291998 3.748073 4.555455 6.653483 45 H 8.034872 6.819073 7.355573 9.204827 11.167876 46 H 5.409835 4.671614 4.716078 6.090222 9.581980 47 H 9.745261 8.545941 8.813011 10.686243 13.296644 48 H 7.740746 6.969880 6.781611 8.171302 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523186 0.000000 44 H 5.464738 4.165596 9.284404 0.000000 45 H 11.571466 9.171449 2.215262 10.154319 0.000000 46 H 8.520669 8.399906 4.799604 8.141193 4.297877 47 H 13.147753 11.232098 4.669341 11.549306 2.454356 48 H 10.575830 10.630518 6.335602 9.838759 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935701 0.0605568 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8683638920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000000 -0.000001 0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2495 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3342 1630. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000426 -0.000003793 -0.000001752 2 9 -0.000000265 -0.000003070 -0.000001866 3 9 0.000000228 0.000001955 -0.000002405 4 8 0.000000048 0.000002131 0.000000573 5 7 -0.000000051 -0.000001487 0.000003532 6 7 -0.000000344 -0.000000291 -0.000000980 7 7 -0.000000562 -0.000000341 0.000003777 8 7 -0.000000230 -0.000001530 0.000005052 9 7 0.000000043 0.000003291 0.000002313 10 6 -0.000000204 -0.000000051 0.000000226 11 6 0.000000171 -0.000000693 -0.000002324 12 6 -0.000000068 -0.000001702 0.000001292 13 6 0.000000127 0.000000665 -0.000001155 14 6 0.000000254 0.000001477 -0.000003780 15 6 0.000000424 -0.000001595 -0.000002419 16 6 -0.000000018 -0.000000943 -0.000001702 17 6 0.000000253 0.000002634 -0.000000496 18 6 -0.000000088 -0.000001187 -0.000000769 19 6 -0.000000108 -0.000000561 -0.000002306 20 6 0.000000301 0.000003065 -0.000001042 21 6 -0.000000373 -0.000003002 0.000003084 22 6 -0.000000222 -0.000004053 -0.000001207 23 6 0.000000373 0.000001524 -0.000001883 24 6 -0.000000074 -0.000000451 -0.000000202 25 6 -0.000000117 0.000000472 0.000005750 26 6 -0.000000018 -0.000001685 0.000000176 27 6 0.000000090 0.000001697 -0.000000061 28 6 -0.000000225 -0.000000774 0.000000915 29 6 0.000000212 0.000002678 0.000000963 30 6 0.000000098 0.000001506 0.000000977 31 6 0.000000336 0.000002484 0.000001953 32 1 0.000000008 -0.000001746 -0.000003175 33 1 -0.000000318 -0.000001916 0.000001933 34 1 -0.000000280 -0.000003415 0.000000520 35 1 0.000000334 0.000002743 -0.000002937 36 1 0.000000329 0.000002093 -0.000004150 37 1 0.000000300 0.000001067 -0.000005270 38 1 0.000000185 0.000001923 0.000002165 39 1 0.000000396 0.000003814 0.000000106 40 1 0.000000014 -0.000001817 -0.000002796 41 1 0.000000410 0.000004689 -0.000000829 42 1 -0.000000551 -0.000004038 0.000002612 43 1 -0.000000300 -0.000004975 -0.000001126 44 1 -0.000000187 0.000001254 0.000006756 45 1 -0.000000317 -0.000003454 0.000000053 46 1 0.000000257 0.000002679 -0.000000185 47 1 -0.000000183 -0.000001700 0.000001186 48 1 0.000000337 0.000004431 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000103 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 19 25 DE= -7.28D-12 DEPred=-2.47D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 6.99D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00144 0.00219 0.00333 0.00515 0.00538 Eigenvalues --- 0.00737 0.00982 0.01358 0.01399 0.01518 Eigenvalues --- 0.01660 0.01801 0.01880 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02153 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02382 Eigenvalues --- 0.02394 0.02465 0.02808 0.03377 0.03883 Eigenvalues --- 0.04766 0.04986 0.05130 0.05261 0.05460 Eigenvalues --- 0.05630 0.05674 0.05924 0.06647 0.06880 Eigenvalues --- 0.07634 0.08124 0.08378 0.09234 0.12763 Eigenvalues --- 0.14320 0.15443 0.15722 0.15978 0.15995 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16019 0.16047 0.16113 0.16311 0.17211 Eigenvalues --- 0.17952 0.19202 0.19261 0.21132 0.22028 Eigenvalues --- 0.22491 0.22873 0.23162 0.23574 0.23865 Eigenvalues --- 0.24065 0.24396 0.24523 0.24850 0.24969 Eigenvalues --- 0.25051 0.25376 0.26048 0.26235 0.27099 Eigenvalues --- 0.27500 0.28383 0.29001 0.30349 0.31495 Eigenvalues --- 0.32240 0.33112 0.33344 0.33620 0.34376 Eigenvalues --- 0.34440 0.34541 0.34587 0.34871 0.35272 Eigenvalues --- 0.35309 0.35374 0.35417 0.35540 0.35646 Eigenvalues --- 0.35695 0.35836 0.35875 0.36026 0.36326 Eigenvalues --- 0.36693 0.39590 0.41496 0.41848 0.42314 Eigenvalues --- 0.42635 0.43145 0.44627 0.45187 0.46014 Eigenvalues --- 0.46325 0.46688 0.46980 0.47131 0.47450 Eigenvalues --- 0.47866 0.47953 0.48596 0.50053 0.51395 Eigenvalues --- 0.52129 0.52990 0.54357 0.55082 0.59040 Eigenvalues --- 0.62901 0.64125 1.22018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.60552493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43895342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86438 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89479 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 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2.09072 A78 2.09264 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00001 0.00001 -0.00648 D4 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31796 D8 3.00429 0.00000 0.00000 0.00001 0.00001 3.00429 D9 0.01585 0.00000 0.00000 0.00001 0.00001 0.01586 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 0.00000 0.00000 0.00000 0.00000 1.04833 D12 3.10296 0.00000 0.00000 0.00000 0.00000 3.10297 D13 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 D14 -2.28177 -0.00000 0.00000 -0.00000 -0.00000 -2.28177 D15 -0.22713 -0.00000 0.00000 -0.00000 -0.00000 -0.22714 D16 -0.02261 -0.00000 0.00000 -0.00001 -0.00001 -0.02262 D17 3.12915 -0.00000 0.00000 -0.00001 -0.00001 3.12914 D18 -2.99080 -0.00000 0.00000 -0.00000 -0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 -0.00000 -0.00000 0.16096 D20 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00708 D21 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D22 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D23 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00458 -0.00000 0.00000 -0.00001 -0.00001 -0.00459 D25 3.12841 -0.00000 0.00000 -0.00000 -0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00001 0.00001 0.01823 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95119 -0.00000 0.00000 -0.00001 -0.00001 -0.95120 D31 1.21843 -0.00000 0.00000 -0.00001 -0.00001 1.21842 D32 -3.01936 -0.00000 0.00000 -0.00001 -0.00001 -3.01937 D33 -3.01060 -0.00000 0.00000 -0.00001 -0.00001 -3.01062 D34 -0.84098 -0.00000 0.00000 -0.00001 -0.00001 -0.84099 D35 1.20441 0.00000 0.00000 -0.00001 -0.00001 1.20440 D36 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14533 D37 -2.96822 -0.00000 0.00000 -0.00001 -0.00001 -2.96823 D38 -0.92283 -0.00000 0.00000 -0.00001 -0.00001 -0.92284 D39 1.28106 -0.00000 0.00000 0.00000 0.00000 1.28106 D40 -0.80557 0.00000 0.00000 0.00000 0.00000 -0.80557 D41 -2.90722 -0.00000 0.00000 0.00000 0.00000 -2.90722 D42 -2.96381 -0.00000 0.00000 0.00000 0.00000 -2.96381 D43 1.23274 0.00000 0.00000 0.00000 0.00000 1.23275 D44 -0.86891 -0.00000 0.00000 0.00000 0.00000 -0.86890 D45 -0.84443 0.00000 0.00000 0.00001 0.00001 -0.84443 D46 -2.93106 0.00000 0.00000 0.00001 0.00001 -2.93105 D47 1.25047 0.00000 0.00000 0.00001 0.00001 1.25048 D48 -3.05532 0.00000 0.00000 0.00000 0.00000 -3.05531 D49 0.07511 0.00000 0.00000 0.00000 0.00000 0.07511 D50 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D51 -1.97931 0.00000 0.00000 0.00000 0.00000 -1.97931 D52 -0.95019 -0.00000 0.00000 0.00000 0.00000 -0.95019 D53 2.18023 -0.00000 0.00000 0.00000 0.00000 2.18023 D54 1.11699 0.00000 0.00000 -0.00000 -0.00000 1.11698 D55 -0.98175 0.00000 0.00000 -0.00000 -0.00000 -0.98176 D56 -3.07463 0.00000 0.00000 -0.00000 -0.00000 -3.07463 D57 -1.06844 -0.00000 0.00000 -0.00000 -0.00000 -1.06844 D58 3.11601 -0.00000 0.00000 -0.00000 -0.00000 3.11600 D59 1.02314 -0.00000 0.00000 -0.00000 -0.00000 1.02313 D60 -3.13246 -0.00000 0.00000 -0.00000 -0.00000 -3.13247 D61 1.05198 -0.00000 0.00000 -0.00000 -0.00000 1.05198 D62 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D63 1.78015 0.00000 0.00000 -0.00001 -0.00001 1.78015 D64 -1.35703 0.00000 0.00000 -0.00000 -0.00000 -1.35703 D65 -2.32873 -0.00000 0.00000 -0.00001 -0.00001 -2.32873 D66 0.81728 0.00000 0.00000 -0.00000 -0.00000 0.81728 D67 -0.24790 -0.00000 0.00000 -0.00001 -0.00001 -0.24790 D68 2.89811 0.00000 0.00000 -0.00000 -0.00000 2.89811 D69 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D70 3.12791 -0.00000 0.00000 -0.00000 -0.00000 3.12791 D71 -3.13127 -0.00000 0.00000 0.00000 0.00000 -3.13127 D72 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D73 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13055 D74 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D76 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D77 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00729 0.00000 0.00000 -0.00000 -0.00000 -0.00729 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13577 -0.00000 0.00000 0.00000 0.00000 -3.13577 D81 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D84 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00001 -0.00001 0.00412 D86 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13384 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12886 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.905221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762191 -1.455626 2.590386 2 9 0 -3.561672 -1.047575 1.718910 3 9 0 -6.947789 -0.992663 -1.521998 4 8 0 -0.807756 0.398531 -1.194504 5 7 0 -2.257181 1.996786 0.867207 6 7 0 1.600884 -1.023177 0.196060 7 7 0 -2.030867 2.790809 -0.214903 8 7 0 -3.938706 3.410086 0.846404 9 7 0 8.794532 0.586765 -1.735857 10 6 0 -1.523913 -0.145688 -0.105713 11 6 0 -0.842178 -1.500838 0.250653 12 6 0 -1.428442 0.829437 1.090164 13 6 0 -2.985912 -0.386743 -0.484976 14 6 0 -0.760110 -2.410687 -0.970272 15 6 0 0.517467 -1.308912 0.858061 16 6 0 -3.939335 -0.824388 0.434776 17 6 0 -3.439285 -0.162854 -1.786856 18 6 0 2.690353 -0.894904 1.029997 19 6 0 -5.271853 -1.035235 0.121270 20 6 0 -4.765934 -0.361745 -2.155285 21 6 0 -3.400456 2.371646 1.469801 22 6 0 2.418394 -1.093082 2.364943 23 6 0 -5.660443 -0.795982 -1.188880 24 6 0 3.998592 -0.576511 0.455488 25 6 0 -3.068684 3.618142 -0.172205 26 6 0 5.138372 -0.425969 1.262434 27 6 0 4.132247 -0.415482 -0.932905 28 6 0 6.369737 -0.127339 0.707185 29 6 0 5.359250 -0.116860 -1.500661 30 6 0 6.491202 0.029705 -0.683639 31 6 0 7.755719 0.335791 -1.260871 32 1 0 -1.480741 -1.969847 1.007725 33 1 0 -0.388575 1.150089 1.200269 34 1 0 -1.755650 0.368900 2.023104 35 1 0 -0.120340 -1.965573 -1.733704 36 1 0 -1.752281 -2.572951 -1.399078 37 1 0 -0.343104 -3.381672 -0.694397 38 1 0 -1.067923 1.334592 -1.263352 39 1 0 -2.718009 0.172071 -2.524615 40 1 0 -5.975993 -1.370741 0.872254 41 1 0 -5.105976 -0.185768 -3.169064 42 1 0 -3.784180 1.870320 2.347760 43 1 0 3.092618 -1.056657 3.208757 44 1 0 -3.189273 4.403710 -0.904964 45 1 0 5.064156 -0.542785 2.339069 46 1 0 3.254116 -0.529252 -1.559048 47 1 0 7.242937 -0.013668 1.340664 48 1 0 5.451391 0.004616 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429647 0.000000 3 F 8.750419 4.687461 0.000000 4 O 4.497558 4.261838 6.304180 0.000000 5 N 4.899500 3.419829 6.053670 2.984276 0.000000 6 N 2.573561 5.382532 8.719660 3.123535 4.945228 7 N 5.805431 4.562476 6.340290 2.859827 1.361122 8 N 6.986778 4.557868 5.835076 4.799752 2.196674 9 N 9.349130 12.933764 15.822800 9.619377 11.441349 10 C 3.769769 2.880124 5.669362 1.412275 2.464640 11 C 2.837322 3.123600 6.378011 2.386895 3.823054 12 C 3.503006 2.910184 6.372334 2.406375 1.448869 13 C 4.964740 2.371774 4.139930 2.421663 2.835606 14 C 3.988462 4.115643 6.372014 2.818556 5.004335 15 C 1.755667 4.177169 7.841859 2.980705 4.315831 16 C 5.210516 1.356998 3.592781 3.735890 3.312954 17 C 6.203541 3.617749 3.615015 2.755174 3.620148 18 C 2.543036 6.291719 9.970758 4.342596 5.732928 19 C 6.533219 2.340368 2.347532 4.869817 4.340256 20 C 7.367370 4.114607 2.357881 4.143464 4.581700 21 C 5.764664 3.432072 5.731754 4.208776 1.345629 22 C 1.710343 6.015033 10.141193 5.030170 5.800991 23 C 7.481190 3.594910 1.344215 4.997546 4.858934 24 C 3.975540 7.679565 11.131347 5.174375 6.776877 25 C 6.931857 5.058486 6.174862 4.064823 2.089907 26 C 4.687709 8.734159 12.415696 6.486354 7.792314 27 C 4.985254 8.162601 11.110688 5.013450 7.062877 28 C 6.062620 10.025134 13.530505 7.443747 8.886013 29 C 6.297770 9.529675 12.338180 6.196073 8.251322 30 C 6.763654 10.391971 13.503873 7.326104 9.099931 31 C 8.182347 11.784573 14.765709 8.563962 10.370429 32 H 2.792846 2.384668 6.102705 3.303322 4.044352 33 H 3.169612 3.894517 7.417912 2.544698 2.078344 34 H 3.160732 2.315309 6.432723 3.354457 2.058554 35 H 4.442597 4.960446 6.899669 2.520370 5.199146 36 H 4.846319 3.914398 5.431917 3.124690 5.125765 37 H 3.964989 4.650940 7.072069 3.841347 5.918625 38 H 5.097640 4.559320 6.328969 0.973980 2.528264 39 H 6.397221 4.495199 4.500320 2.338707 3.878970 40 H 6.954302 2.578800 2.611469 5.840590 5.016954 41 H 8.319808 5.198065 2.599266 4.766025 5.400987 42 H 5.638287 2.993172 5.760219 4.855193 2.130670 43 H 2.443859 6.819040 11.099276 6.059637 6.589895 44 H 7.884375 6.061346 6.605151 4.668716 3.130922 45 H 4.404922 8.662813 12.625255 6.917482 7.887824 46 H 4.928049 7.580807 10.212492 4.182401 6.530083 47 H 6.755821 10.860553 14.509651 8.450482 9.722054 48 H 7.127429 10.038851 12.483696 6.421632 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282518 0.000000 8 N 7.124874 2.269301 0.000000 9 N 7.620550 11.151699 13.295660 0.000000 10 C 3.259664 2.981935 4.402418 10.472066 0.000000 11 C 2.489918 4.477494 5.836144 10.058353 1.558265 12 C 3.661750 2.431685 3.608406 10.609169 1.545997 13 C 4.680551 3.328947 4.134767 11.886601 1.529507 14 C 2.976543 5.407491 6.876422 10.043009 2.541864 15 C 1.301415 4.944994 6.490498 8.878727 2.539524 16 C 5.548922 4.139321 4.254433 12.994398 2.566520 17 C 5.484106 3.630262 4.466473 12.256868 2.548566 18 C 1.377986 6.117530 7.906394 6.863402 4.428453 19 C 6.873155 5.025496 4.697231 14.280861 3.858740 20 C 6.819288 4.602637 4.890926 13.600067 3.841631 21 C 6.177430 2.211266 1.325404 12.734982 3.512923 22 C 2.318892 6.444853 7.937078 7.764893 4.747997 23 C 7.395711 5.194951 4.979736 14.531258 4.325160 24 C 2.452716 6.938490 8.890808 5.399652 5.567640 25 C 6.594113 1.327919 1.355652 12.343830 4.069049 26 C 3.742678 7.995510 9.863151 4.835585 6.807087 27 C 2.837544 6.984254 9.107206 4.835921 5.722690 28 C 4.879112 8.940693 10.899393 3.515398 7.935418 29 C 4.222035 8.044970 10.217634 3.514480 7.023150 30 C 5.079138 8.970456 11.070276 2.592837 8.037837 31 C 6.469269 10.143887 12.274017 1.169500 9.363642 32 H 3.324364 4.945837 5.917034 10.938224 2.137560 33 H 3.112791 2.718786 4.223297 9.657516 2.161856 34 H 4.067221 3.309088 3.924178 11.201946 2.202355 35 H 2.752220 5.346030 7.080578 9.273046 2.816443 36 H 4.023678 5.499982 6.754212 11.015103 2.759810 37 H 3.183474 6.417007 7.837755 10.016462 3.494632 38 H 3.848570 2.036437 4.123123 9.902046 1.933723 39 H 5.242474 3.558753 4.831006 11.546979 2.716234 40 H 7.614926 5.836473 5.196875 15.126218 4.719978 41 H 7.550317 5.200324 5.515131 13.995536 4.713481 42 H 6.480822 3.238618 2.156113 13.287115 3.897772 43 H 3.361954 7.264609 8.658639 7.724109 5.755687 44 H 7.321814 2.102270 2.148542 12.604405 4.910117 45 H 4.100916 8.244694 9.945088 5.638848 7.038274 46 H 2.461207 6.384401 8.546419 5.654464 5.008878 47 H 5.844826 9.812662 11.704509 3.497562 8.886343 48 H 4.853919 8.325639 10.558216 3.495618 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047303 0.000000 15 C 1.501471 2.900512 3.863653 2.487752 0.000000 16 C 3.175511 3.077216 1.395167 3.820730 4.503002 17 C 3.561827 3.647654 1.396626 3.591314 4.895398 18 C 3.667875 4.465584 5.896894 4.266657 2.218647 19 C 4.455957 4.380362 2.452265 4.841400 5.842430 20 C 4.741511 4.805279 2.441113 4.652853 6.155624 21 C 4.798671 2.532069 3.406128 5.982983 5.410255 22 C 3.907405 4.485453 6.150405 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164138 6.528371 24 C 4.932483 5.642003 7.050091 5.295492 3.580042 25 C 5.598223 3.472873 4.017933 6.504860 6.180436 26 C 6.160034 6.687957 8.310174 6.611821 4.721850 27 C 5.227208 6.046809 7.132297 5.283692 4.131877 28 C 7.355721 7.865983 9.434867 7.672175 5.972264 29 C 6.590917 7.326705 8.411075 6.556639 5.516104 30 C 7.549432 8.155165 9.488340 7.656318 6.313021 31 C 8.920860 9.493149 10.793828 8.952482 7.719275 32 H 1.095852 2.800986 2.645735 2.150841 2.109993 33 H 2.852182 1.093738 3.456597 4.186695 2.642860 34 H 2.733484 1.090659 2.893961 4.204462 3.056050 35 H 2.162105 4.182994 3.501932 1.090991 2.748681 36 H 2.167793 4.228173 2.671504 1.092981 3.441544 37 H 2.163269 4.700645 3.999737 1.092160 2.728927 38 H 3.222241 2.433967 2.692127 3.769318 3.741920 39 H 3.744260 3.893809 2.131707 3.594439 4.909594 40 H 5.172946 5.056530 3.427959 5.628661 6.493770 41 H 5.621730 5.718035 3.426279 5.354578 7.007304 42 H 4.941452 2.866093 3.708903 6.203334 5.552557 43 H 4.942701 5.337206 7.144297 5.843046 3.495827 44 H 6.458172 4.456062 4.813127 7.234715 7.034360 45 H 6.337517 6.752524 8.532478 6.954342 4.842800 46 H 4.582425 5.548938 6.333395 4.472188 3.733568 47 H 8.292700 8.715870 10.397187 8.668038 6.866040 48 H 7.061068 7.838656 8.701074 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656728 6.785501 0.000000 19 C 1.385044 2.785732 8.015123 0.000000 20 C 2.757846 1.391148 8.125669 2.427395 0.000000 21 C 3.402396 4.126865 6.925441 4.114304 4.741013 22 C 6.649697 7.239832 1.376705 8.011075 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941823 7.779539 1.463873 9.287803 9.147632 25 C 4.567552 4.128000 7.414809 5.156938 4.759493 26 C 9.124064 9.107338 2.503343 10.490293 10.477605 27 C 8.196841 7.623723 2.482315 9.483274 8.981911 28 C 10.336202 10.121187 3.772431 11.691629 11.500081 29 C 9.524190 8.803308 3.759334 10.793258 10.149278 30 C 10.525039 9.993435 4.270586 11.838558 11.359669 31 C 11.874154 11.218442 5.693911 13.172231 12.572921 32 H 2.772190 3.861451 4.307438 4.003977 4.835609 33 H 4.134300 4.466942 3.700107 5.457681 5.718973 34 H 2.952153 4.199189 4.727621 4.237010 5.201403 35 H 4.537547 3.777302 4.084650 5.553786 4.932700 36 H 3.347193 2.967309 5.334158 4.130789 3.813579 37 H 4.554956 4.597890 4.284788 5.519389 5.551178 38 H 3.973643 2.853027 4.935052 5.020587 4.165140 39 H 3.352993 1.084759 6.559275 3.870454 2.148339 40 H 2.153570 3.868429 8.680833 1.082753 3.412961 41 H 3.841425 2.165383 8.883565 3.402265 1.083672 42 H 3.308328 4.620368 7.162580 3.951289 5.120876 43 H 7.562889 8.271686 2.221481 8.916132 9.540057 44 H 5.448899 4.657655 8.147968 5.913749 5.172884 45 H 9.206981 9.459182 2.733606 10.582732 10.810303 46 H 7.470487 6.707292 2.674824 8.704690 8.043926 47 H 11.248161 11.131645 4.647485 12.615486 12.512226 48 H 9.895992 8.927097 4.628948 11.105771 10.232495 21 22 23 24 25 21 C 0.000000 22 C 6.831152 0.000000 23 C 4.712748 8.830942 0.000000 24 C 8.029095 2.531775 9.800462 0.000000 25 C 2.088064 7.664253 5.218749 8.242300 0.000000 26 C 8.987838 3.009791 11.079723 1.404608 9.261145 27 C 8.383478 3.777860 9.803422 1.404076 8.288679 28 C 10.113515 4.392486 12.197023 2.426404 10.192436 29 C 9.578557 4.954243 11.045000 2.426765 9.313705 30 C 10.390712 5.209824 12.190139 2.806816 10.223985 31 C 11.664542 6.608725 13.464008 4.230153 11.363395 32 H 4.769421 4.220665 4.865484 5.680620 5.927852 33 H 3.261330 3.777216 6.106375 4.773162 3.893322 34 H 2.650004 4.435864 5.188564 6.038420 4.135338 35 H 6.311344 4.899522 5.688366 4.866997 6.504528 36 H 5.949452 5.809681 4.298317 6.363782 6.447307 37 H 6.865262 4.714136 5.933330 5.295421 7.529866 38 H 3.739828 5.586817 5.063214 5.681223 3.226182 39 H 4.610773 7.203543 3.373311 7.386076 4.187149 40 H 4.582129 8.530589 2.162912 10.014831 5.867904 41 H 5.564911 9.384274 2.144977 9.807304 5.253709 42 H 1.081380 6.874153 4.810130 8.374916 3.149133 43 H 7.545677 1.080707 9.799145 2.937995 8.440752 44 H 3.132634 8.506053 5.764034 8.849792 1.081015 45 H 8.994398 2.702508 11.292810 2.164357 9.474329 46 H 7.865905 4.051424 8.926227 2.148217 7.687784 47 H 10.908172 5.048811 13.172236 3.409707 11.036682 48 H 10.015836 5.899597 11.226515 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747606 5.238251 6.895632 6.475930 7.220506 34 H 6.981259 6.634800 8.246200 7.954538 8.686316 35 H 6.245101 4.596581 7.173434 5.787742 6.985432 36 H 7.692482 6.284876 8.739825 7.524398 8.674139 37 H 6.527783 5.374378 7.590610 6.620113 7.638413 38 H 6.928006 5.496701 7.831925 6.593298 7.692800 39 H 8.741975 7.057250 9.649939 8.147029 9.392499 40 H 11.161270 10.312499 12.409285 11.648634 12.641717 41 H 11.164343 9.507784 12.112833 10.597607 11.862475 42 H 9.277005 8.868905 10.477794 10.117388 10.870176 43 H 2.893276 4.318020 4.226228 5.310315 5.280275 44 H 9.867780 8.765275 10.700659 9.688532 10.625088 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546919 3.311179 0.000000 34 H 10.062392 2.564431 1.776572 0.000000 35 H 8.219012 3.060415 4.288065 4.715677 0.000000 36 H 9.943941 2.496030 4.741026 4.512852 1.773165 37 H 8.929242 2.486904 4.912097 4.842199 1.770627 38 H 8.879993 4.030822 2.562222 3.493755 3.465578 39 H 10.550964 4.312316 4.500839 4.652594 3.455857 40 H 14.000800 4.537022 6.138519 4.707665 6.436887 41 H 13.012934 5.811268 6.567302 6.204108 5.484937 42 H 12.187957 4.674229 3.655900 2.544524 6.692992 43 H 6.607647 5.156944 4.585026 5.190731 5.964658 44 H 11.681930 6.870203 4.781418 5.187345 7.118491 45 H 4.579954 6.829690 5.821938 6.887725 6.744687 46 H 4.593653 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721012 9.032533 8.214592 48 H 2.673212 8.049073 7.047595 8.556579 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805437 0.000000 39 H 3.120033 4.649620 2.380132 0.000000 40 H 4.944087 6.182854 5.997399 4.953125 0.000000 41 H 4.480934 6.246818 4.716896 2.499150 4.300388 42 H 6.157115 6.977045 4.550295 5.268853 4.181583 43 H 6.855971 5.696007 6.559568 8.254982 9.370038 44 H 7.140231 8.291996 3.748073 4.555451 6.653465 45 H 8.034870 6.819066 7.355567 9.204811 11.167898 46 H 5.409834 4.671607 4.716076 6.090193 9.581975 47 H 9.745258 8.545931 8.813007 10.686222 13.296660 48 H 7.740744 6.969871 6.781610 8.171271 12.014950 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523222 0.000000 44 H 5.464724 4.165596 9.284421 0.000000 45 H 11.571456 9.171489 2.215261 10.154341 0.000000 46 H 8.520638 8.399923 4.799604 8.141204 4.297877 47 H 13.147735 11.232140 4.669341 11.549332 2.454356 48 H 10.575792 10.630541 6.335602 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8682941903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2441 667. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000004468 -0.000001918 2 9 -0.000000142 -0.000002991 -0.000001989 3 9 0.000000199 0.000001940 -0.000002406 4 8 0.000000282 0.000001676 0.000000511 5 7 -0.000000700 -0.000001806 0.000002999 6 7 -0.000000106 -0.000000368 -0.000001090 7 7 0.000000023 0.000000696 0.000004644 8 7 -0.000000381 -0.000001784 0.000004892 9 7 0.000000160 0.000003289 0.000002404 10 6 0.000000026 -0.000000020 -0.000000181 11 6 -0.000000003 -0.000000400 -0.000002307 12 6 -0.000000200 -0.000002046 0.000001232 13 6 0.000000038 0.000000486 -0.000000847 14 6 0.000000286 0.000001436 -0.000003773 15 6 -0.000000082 -0.000000941 -0.000002135 16 6 0.000000050 -0.000000999 -0.000001739 17 6 0.000000206 0.000002593 -0.000000620 18 6 0.000000080 -0.000001703 -0.000000839 19 6 -0.000000078 -0.000000571 -0.000002281 20 6 0.000000351 0.000003104 -0.000001058 21 6 -0.000000009 -0.000002406 0.000003836 22 6 -0.000000410 -0.000003339 -0.000001219 23 6 0.000000291 0.000001498 -0.000001803 24 6 -0.000000054 -0.000000562 -0.000000186 25 6 -0.000000295 -0.000000004 0.000005298 26 6 -0.000000198 -0.000001706 0.000000214 27 6 0.000000127 0.000001720 0.000000133 28 6 -0.000000133 -0.000000778 0.000001020 29 6 0.000000095 0.000002708 0.000000677 30 6 0.000000032 0.000001460 0.000001218 31 6 0.000000361 0.000002547 0.000001618 32 1 -0.000000053 -0.000001717 -0.000003177 33 1 -0.000000242 -0.000001970 0.000001983 34 1 -0.000000351 -0.000003337 0.000000507 35 1 0.000000360 0.000002732 -0.000003002 36 1 0.000000388 0.000002064 -0.000004163 37 1 0.000000327 0.000001046 -0.000005287 38 1 0.000000048 0.000001939 0.000002176 39 1 0.000000335 0.000003818 0.000000098 40 1 -0.000000019 -0.000001810 -0.000002829 41 1 0.000000435 0.000004694 -0.000000843 42 1 -0.000000465 -0.000003991 0.000002652 43 1 -0.000000371 -0.000004901 -0.000001085 44 1 -0.000000174 0.000001202 0.000006736 45 1 -0.000000310 -0.000003432 0.000000034 46 1 0.000000270 0.000002667 -0.000000206 47 1 -0.000000170 -0.000001697 0.000001180 48 1 0.000000373 0.000004432 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000079 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 19 26 DE= 3.37D-11 DEPred=-1.91D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.18D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00337 0.00514 0.00545 Eigenvalues --- 0.00725 0.00983 0.01360 0.01390 0.01520 Eigenvalues --- 0.01653 0.01801 0.01880 0.02029 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02367 Eigenvalues --- 0.02401 0.02465 0.02805 0.03609 0.03881 Eigenvalues --- 0.04794 0.04985 0.05148 0.05361 0.05443 Eigenvalues --- 0.05630 0.05676 0.05913 0.06613 0.06853 Eigenvalues --- 0.07629 0.08070 0.08362 0.09253 0.12785 Eigenvalues --- 0.14407 0.15381 0.15747 0.15976 0.15996 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16049 0.16113 0.16335 0.17213 Eigenvalues --- 0.17961 0.19148 0.19265 0.21136 0.22018 Eigenvalues --- 0.22514 0.22847 0.23113 0.23540 0.23888 Eigenvalues --- 0.24055 0.24408 0.24532 0.24842 0.24970 Eigenvalues --- 0.25054 0.25373 0.26042 0.26241 0.27092 Eigenvalues --- 0.27495 0.28367 0.28928 0.30353 0.31466 Eigenvalues --- 0.32187 0.32928 0.33356 0.33528 0.34383 Eigenvalues --- 0.34434 0.34541 0.34587 0.34863 0.35284 Eigenvalues --- 0.35308 0.35375 0.35411 0.35539 0.35644 Eigenvalues --- 0.35686 0.35814 0.35867 0.35998 0.36256 Eigenvalues --- 0.36714 0.39804 0.41481 0.41893 0.42319 Eigenvalues --- 0.42738 0.43225 0.44695 0.45176 0.46030 Eigenvalues --- 0.46333 0.46679 0.46923 0.47117 0.47443 Eigenvalues --- 0.47883 0.48007 0.48584 0.50136 0.51357 Eigenvalues --- 0.52172 0.52986 0.54365 0.55192 0.59134 Eigenvalues --- 0.62823 0.64369 1.22017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.31729050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42271699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86438 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 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A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.094110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762184 -1.455637 2.590378 2 9 0 -3.561661 -1.047579 1.718912 3 9 0 -6.947801 -0.992665 -1.521972 4 8 0 -0.807762 0.398523 -1.194520 5 7 0 -2.257168 1.996787 0.867200 6 7 0 1.600882 -1.023179 0.196055 7 7 0 -2.030854 2.790812 -0.214909 8 7 0 -3.938686 3.410096 0.846406 9 7 0 8.794534 0.586776 -1.735837 10 6 0 -1.523915 -0.145693 -0.105724 11 6 0 -0.842180 -1.500842 0.250641 12 6 0 -1.428434 0.829434 1.090152 13 6 0 -2.985917 -0.386747 -0.484977 14 6 0 -0.760109 -2.410690 -0.970284 15 6 0 0.517464 -1.308916 0.858052 16 6 0 -3.939334 -0.824391 0.434780 17 6 0 -3.439298 -0.162857 -1.786855 18 6 0 2.690348 -0.894906 1.029995 19 6 0 -5.271854 -1.035238 0.121285 20 6 0 -4.765950 -0.361748 -2.155274 21 6 0 -3.400437 2.371655 1.469802 22 6 0 2.418386 -1.093082 2.364940 23 6 0 -5.660452 -0.795985 -1.188863 24 6 0 3.998588 -0.576510 0.455491 25 6 0 -3.068668 3.618149 -0.172208 26 6 0 5.138366 -0.425966 1.262440 27 6 0 4.132248 -0.415481 -0.932902 28 6 0 6.369732 -0.127333 0.707195 29 6 0 5.359252 -0.116856 -1.500654 30 6 0 6.491201 0.029711 -0.683629 31 6 0 7.755720 0.335800 -1.260857 32 1 0 -1.480744 -1.969853 1.007712 33 1 0 -0.388565 1.150081 1.200252 34 1 0 -1.755640 0.368899 2.023094 35 1 0 -0.120338 -1.965575 -1.733715 36 1 0 -1.752279 -2.572955 -1.399092 37 1 0 -0.343102 -3.381676 -0.694410 38 1 0 -1.067928 1.334584 -1.263369 39 1 0 -2.718028 0.172067 -2.524619 40 1 0 -5.975988 -1.370743 0.872273 41 1 0 -5.105999 -0.185770 -3.169051 42 1 0 -3.784159 1.870332 2.347763 43 1 0 3.092607 -1.056656 3.208756 44 1 0 -3.189257 4.403717 -0.904966 45 1 0 5.064146 -0.542782 2.339075 46 1 0 3.254119 -0.529253 -1.559048 47 1 0 7.242930 -0.013661 1.340676 48 1 0 5.451397 0.004620 -2.574812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429628 0.000000 3 F 8.750408 4.687461 0.000000 4 O 4.497566 4.261837 6.304181 0.000000 5 N 4.899496 3.419836 6.053677 2.984279 0.000000 6 N 2.573561 5.382522 8.719663 3.123540 4.945218 7 N 5.805430 4.562486 6.340306 2.859832 1.361122 8 N 6.986771 4.557881 5.835091 4.799754 2.196674 9 N 9.349130 12.933754 15.822816 9.619385 11.441332 10 C 3.769770 2.880123 5.669362 1.412275 2.464642 11 C 2.837322 3.123596 6.378010 2.386894 3.823055 12 C 3.503004 2.910185 6.372335 2.406376 1.448869 13 C 4.964735 2.371774 4.139930 2.421664 2.835611 14 C 3.988461 4.115646 6.372024 2.818551 5.004337 15 C 1.755668 4.177157 7.841856 2.980709 4.315825 16 C 5.210503 1.356998 3.592781 3.735890 3.312961 17 C 6.203539 3.617749 3.615015 2.755175 3.620152 18 C 2.543036 6.291704 9.970758 4.342603 5.732915 19 C 6.533205 2.340368 2.347532 4.869817 4.340264 20 C 7.367365 4.114607 2.357881 4.143465 4.581705 21 C 5.764657 3.432085 5.731767 4.208779 1.345629 22 C 1.710343 6.015014 10.141185 5.030177 5.800976 23 C 7.481180 3.594910 1.344215 4.997547 4.858941 24 C 3.975540 7.679552 11.131352 5.174382 6.776862 25 C 6.931854 5.058497 6.174880 4.064826 2.089907 26 C 4.687708 8.734143 12.415697 6.486361 7.792296 27 C 4.985254 8.162592 11.110699 5.013457 7.062864 28 C 6.062620 10.025119 13.530509 7.443754 8.885995 29 C 6.297770 9.529666 12.338194 6.196079 8.251307 30 C 6.763654 10.391959 13.503883 7.326111 9.099914 31 C 8.182347 11.784561 14.765722 8.563969 10.370412 32 H 2.792844 2.384662 6.102697 3.303321 4.044355 33 H 3.169611 3.894516 7.417914 2.544701 2.078344 34 H 3.160725 2.315307 6.432720 3.354458 2.058553 35 H 4.442596 4.960449 6.899684 2.520365 5.199146 36 H 4.846318 3.914408 5.431930 3.124682 5.125772 37 H 3.964987 4.650941 7.072077 3.841343 5.918627 38 H 5.097647 4.559321 6.328971 0.973980 2.528266 39 H 6.397225 4.495198 4.500321 2.338708 3.878972 40 H 6.954284 2.578800 2.611469 5.840590 5.016962 41 H 8.319805 5.198064 2.599265 4.766026 5.400992 42 H 5.638276 2.993186 5.760229 4.855196 2.130670 43 H 2.443859 6.819018 11.099265 6.059643 6.589879 44 H 7.884373 6.061357 6.605171 4.668719 3.130922 45 H 4.404922 8.662793 12.625251 6.917490 7.887806 46 H 4.928049 7.580801 10.212507 4.182407 6.530072 47 H 6.755821 10.860536 14.509654 8.450489 9.722034 48 H 7.127429 10.038845 12.483715 6.421638 8.673992 6 7 8 9 10 6 N 0.000000 7 N 5.282511 0.000000 8 N 7.124865 2.269301 0.000000 9 N 7.620551 11.151683 13.295639 0.000000 10 C 3.259663 2.981940 4.402420 10.472066 0.000000 11 C 2.489918 4.477497 5.836146 10.058355 1.558265 12 C 3.661740 2.431686 3.608406 10.609156 1.545997 13 C 4.680553 3.328958 4.134775 11.886607 1.529507 14 C 2.976544 5.407496 6.876428 10.043012 2.541865 15 C 1.301415 4.944991 6.490492 8.878728 2.539523 16 C 5.548918 4.139333 4.254446 12.994398 2.566520 17 C 5.484113 3.630274 4.466480 12.256884 2.548566 18 C 1.377986 6.117520 7.906380 6.863403 4.428452 19 C 6.873153 5.025511 4.697247 14.280865 3.858740 20 C 6.819295 4.602651 4.890936 13.600086 3.841631 21 C 6.177420 2.211266 1.325404 12.734961 3.512927 22 C 2.318892 6.444842 7.937060 7.764893 4.747995 23 C 7.395714 5.194967 4.979750 14.531271 4.325160 24 C 2.452716 6.938477 8.890791 5.399653 5.567639 25 C 6.594106 1.327918 1.355652 12.343814 4.069052 26 C 3.742678 7.995495 9.863130 4.835585 6.807085 27 C 2.837544 6.984243 9.107192 4.835922 5.722690 28 C 4.879112 8.940676 10.899370 3.515398 7.935416 29 C 4.222036 8.044957 10.217619 3.514481 7.023150 30 C 5.079138 8.970441 11.070256 2.592838 8.037837 31 C 6.469270 10.143871 12.273997 1.169500 9.363642 32 H 3.324364 4.945841 5.917038 10.938225 2.137560 33 H 3.112775 2.718785 4.223297 9.657497 2.161856 34 H 4.067209 3.309088 3.924177 11.201929 2.202355 35 H 2.752221 5.346032 7.080582 9.273050 2.816443 36 H 4.023679 5.499990 6.754223 11.015106 2.759811 37 H 3.183475 6.417011 7.837761 10.016466 3.494632 38 H 3.848572 2.036442 4.123124 9.902050 1.933723 39 H 5.242486 3.558762 4.831008 11.547001 2.716234 40 H 7.614922 5.836488 5.196892 15.126218 4.719978 41 H 7.550327 5.200338 5.515139 13.995562 4.713481 42 H 6.480811 3.238618 2.156113 13.287092 3.897776 43 H 3.361954 7.264595 8.658618 7.724108 5.755685 44 H 7.321808 2.102270 2.148542 12.604389 4.910120 45 H 4.100916 8.244678 9.945064 5.638848 7.038272 46 H 2.461208 6.384393 8.546410 5.654465 5.008879 47 H 5.844826 9.812644 11.704484 3.497562 8.886342 48 H 4.853920 8.325628 10.558203 3.495619 7.400943 11 12 13 14 15 11 C 0.000000 12 C 2.545321 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047309 0.000000 15 C 1.501471 2.900505 3.863651 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820736 4.502995 17 C 3.561828 3.647655 1.396627 3.591322 4.895401 18 C 3.667875 4.465572 5.896893 4.266659 2.218647 19 C 4.455955 4.380363 2.452265 4.841408 5.842424 20 C 4.741512 4.805280 2.441113 4.652862 6.155625 21 C 4.798673 2.532069 3.406136 5.982990 5.410248 22 C 3.907405 4.485441 6.150400 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164147 6.528369 24 C 4.932483 5.641990 7.050092 5.295494 3.580042 25 C 5.598225 3.472873 4.017942 6.504865 6.180432 26 C 6.160035 6.687943 8.310173 6.611823 4.721850 27 C 5.227209 6.046796 7.132302 5.283694 4.131877 28 C 7.355722 7.865968 9.434868 7.672177 5.972264 29 C 6.590918 7.326692 8.411080 6.556641 5.516105 30 C 7.549432 8.155151 9.488344 7.656320 6.313022 31 C 8.920861 9.493135 10.793833 8.952485 7.719276 32 H 1.095852 2.800989 2.645730 2.150842 2.109993 33 H 2.852178 1.093738 3.456598 4.186689 2.642850 34 H 2.733483 1.090659 2.893959 4.204463 3.056041 35 H 2.162105 4.182991 3.501940 1.090991 2.748681 36 H 2.167793 4.228175 2.671512 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728928 38 H 3.222240 2.433968 2.692128 3.769314 3.741922 39 H 3.744262 3.893809 2.131707 3.594445 4.909600 40 H 5.172943 5.056531 3.427959 5.628668 6.493762 41 H 5.621731 5.718036 3.426279 5.354587 7.007307 42 H 4.941455 2.866093 3.708910 6.203343 5.552550 43 H 4.942701 5.337193 7.144291 5.843048 3.495827 44 H 6.458174 4.456062 4.813136 7.234719 7.034357 45 H 6.337517 6.752510 8.532475 6.954343 4.842800 46 H 4.582426 5.548927 6.333402 4.472190 3.733568 47 H 8.292701 8.715855 10.397187 8.668041 6.866040 48 H 7.061069 7.838644 8.701082 6.855001 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656721 6.785507 0.000000 19 C 1.385044 2.785732 8.015117 0.000000 20 C 2.757846 1.391148 8.125674 2.427395 0.000000 21 C 3.402408 4.126872 6.925425 4.114319 4.741022 22 C 6.649685 7.239833 1.376705 8.011062 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941818 7.779549 1.463873 9.287799 9.147641 25 C 4.567565 4.128009 7.414798 5.156954 4.759505 26 C 9.124056 9.107346 2.503343 10.490287 10.477613 27 C 8.196840 7.623737 2.482315 9.483277 8.981926 28 C 10.336196 10.121197 3.772431 11.691625 11.500091 29 C 9.524190 8.803324 3.759334 10.793262 10.149295 30 C 10.525036 9.993449 4.270586 11.838558 11.359684 31 C 11.874153 11.218457 5.693912 13.172233 12.572938 32 H 2.772182 3.861446 4.307438 4.003969 4.835603 33 H 4.134301 4.466944 3.700090 5.457682 5.718975 34 H 2.952151 4.199187 4.727606 4.237008 5.201400 35 H 4.537554 3.777315 4.084652 5.553797 4.932715 36 H 3.347204 2.967316 5.334159 4.130802 3.813588 37 H 4.554960 4.597897 4.284789 5.519394 5.551186 38 H 3.973645 2.853028 4.935056 5.020589 4.165142 39 H 3.352993 1.084759 6.559286 3.870454 2.148339 40 H 2.153570 3.868429 8.680823 1.082753 3.412961 41 H 3.841425 2.165383 8.883574 3.402265 1.083672 42 H 3.308339 4.620373 7.162562 3.951301 5.120882 43 H 7.562875 8.271686 2.221481 8.916117 9.540054 44 H 5.448912 4.657665 8.147959 5.913766 5.172899 45 H 9.206970 9.459186 2.733605 10.582722 10.810307 46 H 7.470490 6.707308 2.674824 8.704697 8.043944 47 H 11.248153 11.131653 4.647485 12.615480 12.512235 48 H 9.895995 8.927115 4.628948 11.105779 10.232517 21 22 23 24 25 21 C 0.000000 22 C 6.831133 0.000000 23 C 4.712760 8.830934 0.000000 24 C 8.029077 2.531775 9.800466 0.000000 25 C 2.088064 7.664240 5.218765 8.242286 0.000000 26 C 8.987816 3.009791 11.079724 1.404608 9.261128 27 C 8.383463 3.777860 9.803432 1.404076 8.288668 28 C 10.113492 4.392485 12.197027 2.426404 10.192418 29 C 9.578540 4.954243 11.045012 2.426765 9.313692 30 C 10.390691 5.209824 12.190148 2.806816 10.223969 31 C 11.664521 6.608725 13.464018 4.230153 11.363378 32 H 4.769427 4.220665 4.865477 5.680619 5.927855 33 H 3.261330 3.777202 6.106376 4.773144 3.893322 34 H 2.650004 4.435847 5.188562 6.038404 4.135337 35 H 6.311349 4.899524 5.688380 4.866999 6.504531 36 H 5.949466 5.809682 4.298329 6.363784 6.447316 37 H 6.865269 4.714138 5.933337 5.295423 7.529870 38 H 3.739831 5.586821 5.063216 5.681227 3.226184 39 H 4.610776 7.203550 3.373312 7.386092 4.187154 40 H 4.582144 8.530573 2.162912 10.014824 5.867921 41 H 5.564918 9.384276 2.144977 9.807318 5.253721 42 H 1.081380 6.874131 4.810139 8.374896 3.149133 43 H 7.545654 1.080707 9.799135 2.937995 8.440736 44 H 3.132634 8.506041 5.764052 8.849781 1.081015 45 H 8.994373 2.702508 11.292806 2.164357 9.474310 46 H 7.865895 4.051424 8.926240 2.148217 7.687776 47 H 10.908146 5.048811 13.172238 3.409707 11.036662 48 H 10.015823 5.899597 11.226531 3.410439 9.561464 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139034 8.069397 7.517382 8.391115 33 H 5.747587 5.238233 6.895613 6.475911 7.220486 34 H 6.981241 6.634786 8.246182 7.954523 8.686299 35 H 6.245103 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284878 8.739827 7.524401 8.674141 37 H 6.527786 5.374379 7.590612 6.620115 7.638415 38 H 6.928010 5.496705 7.831929 6.593301 7.692803 39 H 8.741990 7.057269 9.649955 8.147050 9.392519 40 H 11.161259 10.312499 12.409276 11.648634 12.641714 41 H 11.164355 9.507804 12.112849 10.597630 11.862496 42 H 9.276980 8.868889 10.477768 10.117370 10.870154 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867765 8.765265 10.700642 9.688520 10.625073 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546900 3.311180 0.000000 34 H 10.062376 2.564435 1.776572 0.000000 35 H 8.219016 3.060415 4.288056 4.715675 0.000000 36 H 9.943943 2.496031 4.741024 4.512856 1.773165 37 H 8.929245 2.486904 4.912090 4.842200 1.770627 38 H 8.879996 4.030822 2.562226 3.493756 3.465574 39 H 10.550985 4.312314 4.500841 4.652593 3.455870 40 H 14.000798 4.537014 6.138519 4.707662 6.436896 41 H 13.012957 5.811262 6.567305 6.204106 5.484953 42 H 12.187934 4.674235 3.655899 2.544523 6.692998 43 H 6.607647 5.156944 4.585012 5.190713 5.964660 44 H 11.681914 6.870206 4.781419 5.187345 7.118494 45 H 4.579954 6.829689 5.821921 6.887706 6.744689 46 H 4.593653 5.575169 4.868578 6.223834 3.671579 47 H 2.674519 8.946510 7.720993 9.032514 8.214595 48 H 2.673212 8.049074 7.047577 8.556565 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969335 4.805434 0.000000 39 H 3.120036 4.649626 2.380132 0.000000 40 H 4.944101 6.182859 5.997401 4.953125 0.000000 41 H 4.480942 6.246827 4.716898 2.499150 4.300388 42 H 6.157131 6.977053 4.550297 5.268855 4.181597 43 H 6.855972 5.696009 6.559572 8.254988 9.370018 44 H 7.140239 8.292000 3.748075 4.555457 6.653483 45 H 8.034871 6.819068 7.355571 9.204822 11.167883 46 H 5.409836 4.671608 4.716079 6.090214 9.581978 47 H 9.745261 8.545934 8.813011 10.686238 13.296649 48 H 7.740746 6.969873 6.781613 8.171294 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523196 0.000000 44 H 5.464739 4.165596 9.284406 0.000000 45 H 11.571463 9.171461 2.215261 10.154325 0.000000 46 H 8.520661 8.399912 4.799604 8.141197 4.297877 47 H 13.147749 11.232112 4.669340 11.549314 2.454356 48 H 10.575820 10.630527 6.335602 9.838766 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680864326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3365 450. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 -0.000003935 -0.000001951 2 9 -0.000000247 -0.000003004 -0.000002067 3 9 0.000000187 0.000001936 -0.000002416 4 8 0.000000093 0.000002024 0.000000685 5 7 -0.000000156 -0.000001414 0.000003202 6 7 -0.000000052 -0.000000242 -0.000001176 7 7 -0.000000368 -0.000000140 0.000004088 8 7 -0.000000375 -0.000001514 0.000005135 9 7 0.000000176 0.000003329 0.000002330 10 6 -0.000000105 0.000000002 -0.000000093 11 6 0.000000108 -0.000000549 -0.000002305 12 6 -0.000000180 -0.000001754 0.000001288 13 6 0.000000076 0.000000596 -0.000000939 14 6 0.000000276 0.000001475 -0.000003777 15 6 0.000000125 -0.000001540 -0.000001988 16 6 0.000000015 -0.000000986 -0.000001549 17 6 0.000000271 0.000002619 -0.000000531 18 6 -0.000000080 -0.000001326 -0.000000815 19 6 0.000000034 -0.000000567 -0.000002205 20 6 0.000000281 0.000003091 -0.000001097 21 6 -0.000000346 -0.000002904 0.000003280 22 6 -0.000000266 -0.000003874 -0.000001245 23 6 0.000000333 0.000001538 -0.000001902 24 6 -0.000000059 -0.000000474 -0.000000148 25 6 -0.000000072 0.000000174 0.000005595 26 6 -0.000000113 -0.000001709 0.000000201 27 6 0.000000169 0.000001717 0.000000048 28 6 -0.000000147 -0.000000747 0.000000812 29 6 0.000000326 0.000002716 0.000000848 30 6 0.000000082 0.000001504 0.000001040 31 6 0.000000065 0.000002408 0.000001921 32 1 -0.000000008 -0.000001750 -0.000003178 33 1 -0.000000280 -0.000001945 0.000001951 34 1 -0.000000304 -0.000003429 0.000000529 35 1 0.000000349 0.000002730 -0.000002960 36 1 0.000000327 0.000002095 -0.000004167 37 1 0.000000300 0.000001063 -0.000005259 38 1 0.000000148 0.000001896 0.000002168 39 1 0.000000344 0.000003810 0.000000066 40 1 -0.000000031 -0.000001813 -0.000002836 41 1 0.000000441 0.000004692 -0.000000823 42 1 -0.000000507 -0.000004021 0.000002611 43 1 -0.000000367 -0.000004967 -0.000001094 44 1 -0.000000181 0.000001237 0.000006757 45 1 -0.000000304 -0.000003440 0.000000024 46 1 0.000000224 0.000002668 -0.000000215 47 1 -0.000000198 -0.000001703 0.000001183 48 1 0.000000336 0.000004425 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000056 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -8.64D-12 DEPred=-1.09D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 3.67D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00219 0.00336 0.00515 0.00542 Eigenvalues --- 0.00734 0.00983 0.01359 0.01380 0.01521 Eigenvalues --- 0.01654 0.01801 0.01880 0.02030 0.02042 Eigenvalues --- 0.02114 0.02122 0.02130 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02377 Eigenvalues --- 0.02399 0.02465 0.02804 0.03545 0.03883 Eigenvalues --- 0.04803 0.04991 0.05158 0.05452 0.05477 Eigenvalues --- 0.05630 0.05677 0.05914 0.06632 0.06890 Eigenvalues --- 0.07637 0.08067 0.08369 0.09240 0.12792 Eigenvalues --- 0.14405 0.15360 0.15813 0.15977 0.15996 Eigenvalues --- 0.15999 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16050 0.16110 0.16349 0.17231 Eigenvalues --- 0.17942 0.19070 0.19254 0.21123 0.22022 Eigenvalues --- 0.22505 0.22860 0.23184 0.23598 0.23878 Eigenvalues --- 0.24081 0.24407 0.24542 0.24865 0.24971 Eigenvalues --- 0.25053 0.25379 0.26045 0.26254 0.27129 Eigenvalues --- 0.27503 0.28428 0.29023 0.30357 0.31444 Eigenvalues --- 0.32208 0.32942 0.33347 0.33520 0.34385 Eigenvalues --- 0.34440 0.34543 0.34588 0.34862 0.35280 Eigenvalues --- 0.35308 0.35376 0.35408 0.35537 0.35641 Eigenvalues --- 0.35689 0.35795 0.35849 0.35975 0.36244 Eigenvalues --- 0.36724 0.39776 0.41494 0.41879 0.42318 Eigenvalues --- 0.42787 0.43203 0.44719 0.45196 0.45996 Eigenvalues --- 0.46337 0.46674 0.46907 0.47106 0.47432 Eigenvalues --- 0.47877 0.48031 0.48575 0.50130 0.51258 Eigenvalues --- 0.52188 0.52987 0.54383 0.55179 0.59113 Eigenvalues --- 0.62853 0.64464 1.22032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.71057311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41651010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 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0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 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D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.381807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762189 -1.455629 2.590384 2 9 0 -3.561668 -1.047578 1.718910 3 9 0 -6.947793 -0.992664 -1.521990 4 8 0 -0.807758 0.398530 -1.194509 5 7 0 -2.257178 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196058 7 7 0 -2.030864 2.790810 -0.214904 8 7 0 -3.938701 3.410089 0.846405 9 7 0 8.794534 0.586766 -1.735851 10 6 0 -1.523914 -0.145689 -0.105716 11 6 0 -0.842178 -1.500839 0.250649 12 6 0 -1.428440 0.829436 1.090161 13 6 0 -2.985914 -0.386744 -0.484977 14 6 0 -0.760110 -2.410687 -0.970276 15 6 0 0.517467 -1.308912 0.858057 16 6 0 -3.939335 -0.824389 0.434777 17 6 0 -3.439290 -0.162854 -1.786856 18 6 0 2.690352 -0.894904 1.029996 19 6 0 -5.271853 -1.035238 0.121275 20 6 0 -4.765939 -0.361745 -2.155281 21 6 0 -3.400451 2.371648 1.469802 22 6 0 2.418392 -1.093081 2.364942 23 6 0 -5.660446 -0.795983 -1.188874 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068680 3.618145 -0.172205 26 6 0 5.138370 -0.425966 1.262436 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369736 -0.127335 0.707189 29 6 0 5.359252 -0.116862 -1.500659 30 6 0 6.491203 0.029705 -0.683636 31 6 0 7.755721 0.335792 -1.260867 32 1 0 -1.480742 -1.969849 1.007720 33 1 0 -0.388573 1.150087 1.200265 34 1 0 -1.755648 0.368899 2.023101 35 1 0 -0.120341 -1.965572 -1.733709 36 1 0 -1.752281 -2.572953 -1.399082 37 1 0 -0.343101 -3.381672 -0.694403 38 1 0 -1.067924 1.334591 -1.263356 39 1 0 -2.718016 0.172071 -2.524616 40 1 0 -5.975991 -1.370744 0.872260 41 1 0 -5.105984 -0.185767 -3.169059 42 1 0 -3.784175 1.870323 2.347761 43 1 0 3.092615 -1.056656 3.208756 44 1 0 -3.189268 4.403713 -0.904964 45 1 0 5.064153 -0.542780 2.339071 46 1 0 3.254118 -0.529257 -1.559049 47 1 0 7.242935 -0.013663 1.340668 48 1 0 5.451395 0.004612 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750416 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899499 3.419832 6.053671 2.984277 0.000000 6 N 2.573561 5.382529 8.719662 3.123537 4.945226 7 N 5.805430 4.562480 6.340295 2.859828 1.361122 8 N 6.986776 4.557874 5.835081 4.799752 2.196674 9 N 9.349130 12.933761 15.822806 9.619381 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123598 6.378011 2.386895 3.823055 12 C 3.503005 2.910184 6.372334 2.406375 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835607 14 C 3.988462 4.115643 6.372017 2.818555 5.004335 15 C 1.755668 4.177165 7.841858 2.980706 4.315829 16 C 5.210511 1.356998 3.592781 3.735890 3.312956 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291714 9.970759 4.342599 5.732925 19 C 6.533214 2.340368 2.347532 4.869817 4.340259 20 C 7.367368 4.114607 2.357881 4.143465 4.581700 21 C 5.764662 3.432078 5.731758 4.208777 1.345629 22 C 1.710343 6.015027 10.141190 5.030172 5.800987 23 C 7.481187 3.594910 1.344215 4.997547 4.858936 24 C 3.975540 7.679561 11.131349 5.174378 6.776874 25 C 6.931856 5.058490 6.174868 4.064824 2.089907 26 C 4.687709 8.734154 12.415697 6.486356 7.792309 27 C 4.985254 8.162599 11.110692 5.013454 7.062876 28 C 6.062620 10.025129 13.530507 7.443749 8.886008 29 C 6.297770 9.529673 12.338186 6.196077 8.251321 30 C 6.763654 10.391967 13.503877 7.326107 9.099928 31 C 8.182347 11.784569 14.765714 8.563965 10.370426 32 H 2.792845 2.384665 6.102702 3.303322 4.044353 33 H 3.169612 3.894517 7.417912 2.544699 2.078344 34 H 3.160730 2.315308 6.432721 3.354458 2.058554 35 H 4.442598 4.960445 6.899672 2.520368 5.199145 36 H 4.846319 3.914399 5.431921 3.124690 5.125768 37 H 3.964988 4.650940 7.072073 3.841346 5.918625 38 H 5.097641 4.559320 6.328971 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878970 40 H 6.954295 2.578799 2.611470 5.840590 5.016956 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993178 5.760221 4.855194 2.130670 43 H 2.443859 6.819033 11.099273 6.059639 6.589891 44 H 7.884374 6.061351 6.605158 4.668717 3.130922 45 H 4.404922 8.662806 12.625254 6.917484 7.887818 46 H 4.928049 7.580806 10.212498 4.182406 6.530084 47 H 6.755821 10.860547 14.509652 8.450484 9.722048 48 H 7.127429 10.038849 12.483704 6.421637 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620550 11.151696 13.295656 0.000000 10 C 3.259664 2.981937 4.402419 10.472067 0.000000 11 C 2.489918 4.477495 5.836145 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680552 3.328950 4.134770 11.886604 1.529507 14 C 2.976543 5.407492 6.876424 10.043010 2.541865 15 C 1.301415 4.944993 6.490496 8.878727 2.539524 16 C 5.548921 4.139325 4.254438 12.994398 2.566520 17 C 5.484109 3.630266 4.466475 12.256874 2.548566 18 C 1.377986 6.117528 7.906391 6.863402 4.428453 19 C 6.873154 5.025501 4.697237 14.280863 3.858740 20 C 6.819291 4.602641 4.890928 13.600074 3.841631 21 C 6.177428 2.211266 1.325404 12.734978 3.512924 22 C 2.318892 6.444850 7.937073 7.764893 4.747997 23 C 7.395712 5.194956 4.979740 14.531263 4.325160 24 C 2.452716 6.938487 8.890804 5.399653 5.567640 25 C 6.594112 1.327918 1.355652 12.343827 4.069050 26 C 3.742678 7.995505 9.863145 4.835585 6.807086 27 C 2.837544 6.984254 9.107205 4.835921 5.722692 28 C 4.879112 8.940688 10.899386 3.515399 7.935418 29 C 4.222036 8.044969 10.217633 3.514480 7.023152 30 C 5.079138 8.970453 11.070271 2.592837 8.037838 31 C 6.469269 10.143884 12.274013 1.169500 9.363643 32 H 3.324364 4.945838 5.917036 10.938224 2.137560 33 H 3.112788 2.718785 4.223296 9.657513 2.161856 34 H 4.067219 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080578 9.273049 2.816442 36 H 4.023679 5.499985 6.754216 11.015105 2.759811 37 H 3.183472 6.417008 7.837758 10.016461 3.494632 38 H 3.848571 2.036437 4.123123 9.902049 1.933723 39 H 5.242479 3.558755 4.831006 11.546987 2.716234 40 H 7.614925 5.836478 5.196882 15.126218 4.719977 41 H 7.550321 5.200328 5.515133 13.995546 4.713481 42 H 6.480820 3.238618 2.156113 13.287111 3.897773 43 H 3.361954 7.264605 8.658633 7.724108 5.755686 44 H 7.321813 2.102270 2.148542 12.604402 4.910118 45 H 4.100916 8.244687 9.945079 5.638848 7.038273 46 H 2.461208 6.384403 8.546421 5.654464 5.008881 47 H 5.844826 9.812656 11.704501 3.497562 8.886343 48 H 4.853919 8.325640 10.558216 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047304 0.000000 15 C 1.501471 2.900510 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.503000 17 C 3.561827 3.647654 1.396626 3.591317 4.895399 18 C 3.667875 4.465582 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652856 6.155624 21 C 4.798672 2.532069 3.406131 5.982985 5.410253 22 C 3.907405 4.485449 6.150404 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164140 6.528371 24 C 4.932483 5.642000 7.050092 5.295493 3.580042 25 C 5.598223 3.472873 4.017936 6.504862 6.180435 26 C 6.160034 6.687953 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132300 5.283692 4.131877 28 C 7.355722 7.865979 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411078 6.556640 5.516104 30 C 7.549432 8.155162 9.488342 7.656319 6.313021 31 C 8.920860 9.493146 10.793830 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852181 1.093738 3.456598 4.186693 2.642857 34 H 2.733484 1.090659 2.893960 4.204462 3.056048 35 H 2.162105 4.182993 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671507 1.092981 3.441545 37 H 2.163269 4.700645 3.999739 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769318 3.741920 39 H 3.744261 3.893809 2.131707 3.594441 4.909597 40 H 5.172945 5.056529 3.427959 5.628662 6.493767 41 H 5.621731 5.718035 3.426279 5.354581 7.007305 42 H 4.941453 2.866093 3.708905 6.203337 5.552556 43 H 4.942701 5.337203 7.144296 5.843047 3.495827 44 H 6.458173 4.456062 4.813130 7.234716 7.034359 45 H 6.337517 6.752519 8.532477 6.954343 4.842800 46 H 4.582425 5.548938 6.333399 4.472188 3.733568 47 H 8.292700 8.715865 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701079 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015122 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402400 4.126867 6.925437 4.114309 4.741015 22 C 6.649693 7.239833 1.376705 8.011071 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779543 1.463873 9.287802 9.147636 25 C 4.567557 4.128002 7.414806 5.156944 4.759497 26 C 9.124061 9.107341 2.503343 10.490291 10.477608 27 C 8.196842 7.623729 2.482315 9.483275 8.981917 28 C 10.336200 10.121191 3.772431 11.691628 11.500084 29 C 9.524191 8.803315 3.759334 10.793260 10.149285 30 C 10.525039 9.993441 4.270586 11.838558 11.359675 31 C 11.874155 11.218448 5.693911 13.172233 12.572927 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700103 5.457681 5.718974 34 H 2.952152 4.199188 4.727618 4.237009 5.201401 35 H 4.537547 3.777305 4.084653 5.553788 4.932703 36 H 3.347195 2.967312 5.334159 4.130792 3.813583 37 H 4.554957 4.597893 4.284787 5.519391 5.551182 38 H 3.973645 2.853028 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308332 4.620369 7.162575 3.951292 5.120877 43 H 7.562885 8.271687 2.221480 8.916127 9.540056 44 H 5.448904 4.657658 8.147966 5.913756 5.172889 45 H 9.206977 9.459183 2.733606 10.582729 10.810304 46 H 7.470489 6.707299 2.674824 8.704694 8.043934 47 H 11.248158 11.131648 4.647485 12.615484 12.512229 48 H 9.895994 8.927105 4.628948 11.105775 10.232504 21 22 23 24 25 21 C 0.000000 22 C 6.831146 0.000000 23 C 4.712751 8.830939 0.000000 24 C 8.029091 2.531775 9.800464 0.000000 25 C 2.088064 7.664249 5.218754 8.242296 0.000000 26 C 8.987832 3.009791 11.079723 1.404608 9.261139 27 C 8.383476 3.777860 9.803426 1.404076 8.288679 28 C 10.113508 4.392486 12.197025 2.426404 10.192431 29 C 9.578555 4.954243 11.045005 2.426765 9.313705 30 C 10.390708 5.209824 12.190143 2.806816 10.223982 31 C 11.664537 6.608725 13.464012 4.230153 11.363392 32 H 4.769423 4.220665 4.865482 5.680619 5.927853 33 H 3.261330 3.777212 6.106375 4.773158 3.893322 34 H 2.650004 4.435859 5.188563 6.038416 4.135338 35 H 6.311345 4.899524 5.688369 4.866999 6.504528 36 H 5.949457 5.809682 4.298321 6.363784 6.447311 37 H 6.865265 4.714136 5.933333 5.295420 7.529867 38 H 3.739829 5.586818 5.063216 5.681225 3.226182 39 H 4.610773 7.203545 3.373311 7.386082 4.187150 40 H 4.582135 8.530584 2.162912 10.014829 5.867910 41 H 5.564912 9.384275 2.144977 9.807310 5.253712 42 H 1.081380 6.874147 4.810132 8.374911 3.149133 43 H 7.545671 1.080707 9.799142 2.937995 8.440747 44 H 3.132634 8.506049 5.764041 8.849790 1.081015 45 H 8.994389 2.702508 11.292808 2.164357 9.474321 46 H 7.865906 4.051424 8.926232 2.148217 7.687786 47 H 10.908164 5.048811 13.172237 3.409707 11.036675 48 H 10.015836 5.899597 11.226522 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747601 5.238249 6.895627 6.475928 7.220502 34 H 6.981254 6.634798 8.246195 7.954536 8.686312 35 H 6.245104 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374375 7.590609 6.620110 7.638411 38 H 6.928007 5.496704 7.831926 6.593301 7.692802 39 H 8.741980 7.057258 9.649945 8.147037 9.392507 40 H 11.161267 10.312499 12.409282 11.648634 12.641716 41 H 11.164347 9.507792 12.112839 10.597616 11.862483 42 H 9.276998 8.868903 10.477787 10.117386 10.870172 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867775 8.765275 10.700654 9.688531 10.625086 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546916 3.311179 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288062 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929240 2.486904 4.912095 4.842200 1.770627 38 H 8.879995 4.030822 2.562223 3.493755 3.465577 39 H 10.550972 4.312316 4.500839 4.652593 3.455859 40 H 14.000800 4.537019 6.138519 4.707663 6.436888 41 H 13.012943 5.811267 6.567303 6.204107 5.484940 42 H 12.187952 4.674231 3.655899 2.544524 6.692993 43 H 6.607647 5.156944 4.585022 5.190726 5.964661 44 H 11.681927 6.870204 4.781418 5.187346 7.118491 45 H 4.579954 6.829690 5.821932 6.887719 6.744691 46 H 4.593653 5.575169 4.868594 6.223844 3.671578 47 H 2.674519 8.946510 7.721006 9.032527 8.214595 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805436 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944090 6.182856 5.997400 4.953125 0.000000 41 H 4.480938 6.246822 4.716898 2.499150 4.300388 42 H 6.157120 6.977048 4.550296 5.268853 4.181588 43 H 6.855971 5.696007 6.559568 8.254984 9.370031 44 H 7.140235 8.291997 3.748073 4.555452 6.653472 45 H 8.034871 6.819066 7.355567 9.204814 11.167893 46 H 5.409835 4.671603 4.716080 6.090203 9.581977 47 H 9.745260 8.545931 8.813007 10.686227 13.296656 48 H 7.740745 6.969868 6.781614 8.171281 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523215 0.000000 44 H 5.464728 4.165596 9.284416 0.000000 45 H 11.571458 9.171480 2.215261 10.154334 0.000000 46 H 8.520648 8.399924 4.799604 8.141207 4.297877 47 H 13.147740 11.232132 4.669340 11.549326 2.454356 48 H 10.575804 10.630541 6.335602 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8681576447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2399 722. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000004255 -0.000001985 2 9 -0.000000188 -0.000002987 -0.000002025 3 9 0.000000182 0.000001939 -0.000002405 4 8 0.000000125 0.000001769 0.000000632 5 7 -0.000000440 -0.000001432 0.000002710 6 7 0.000000031 -0.000000250 -0.000001338 7 7 -0.000000256 0.000000196 0.000004917 8 7 -0.000000721 -0.000001491 0.000005091 9 7 0.000000153 0.000003282 0.000002391 10 6 -0.000000035 0.000000040 -0.000000209 11 6 -0.000000073 -0.000000434 -0.000002386 12 6 -0.000000325 -0.000001772 0.000001332 13 6 -0.000000011 0.000000460 -0.000000928 14 6 0.000000269 0.000001445 -0.000003787 15 6 -0.000000133 -0.000001216 -0.000001875 16 6 0.000000125 -0.000000953 -0.000001805 17 6 0.000000348 0.000002580 -0.000000414 18 6 -0.000000096 -0.000001651 -0.000000640 19 6 0.000000020 -0.000000576 -0.000002192 20 6 0.000000373 0.000003121 -0.000001103 21 6 0.000000166 -0.000002873 0.000003694 22 6 -0.000000381 -0.000003506 -0.000001213 23 6 0.000000235 0.000001482 -0.000001829 24 6 -0.000000056 -0.000000536 -0.000000155 25 6 0.000000100 -0.000000040 0.000005158 26 6 -0.000000030 -0.000001682 0.000000272 27 6 0.000000133 0.000001732 -0.000000022 28 6 -0.000000086 -0.000000740 0.000000765 29 6 0.000000319 0.000002733 0.000000768 30 6 0.000000087 0.000001462 0.000001236 31 6 0.000000149 0.000002506 0.000001763 32 1 -0.000000006 -0.000001731 -0.000003176 33 1 -0.000000271 -0.000002015 0.000001974 34 1 -0.000000300 -0.000003344 0.000000476 35 1 0.000000371 0.000002732 -0.000002991 36 1 0.000000390 0.000002081 -0.000004161 37 1 0.000000325 0.000001036 -0.000005271 38 1 0.000000107 0.000001885 0.000002137 39 1 0.000000310 0.000003818 0.000000082 40 1 -0.000000055 -0.000001812 -0.000002849 41 1 0.000000428 0.000004695 -0.000000858 42 1 -0.000000510 -0.000003976 0.000002662 43 1 -0.000000419 -0.000004932 -0.000001123 44 1 -0.000000228 0.000001274 0.000006724 45 1 -0.000000330 -0.000003441 0.000000042 46 1 0.000000216 0.000002660 -0.000000207 47 1 -0.000000232 -0.000001710 0.000001170 48 1 0.000000335 0.000004425 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000062 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 19 28 DE= -3.09D-11 DEPred=-5.38D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 2.68D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00215 0.00338 0.00513 0.00545 Eigenvalues --- 0.00725 0.00983 0.01360 0.01382 0.01522 Eigenvalues --- 0.01653 0.01801 0.01880 0.02029 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02370 Eigenvalues --- 0.02402 0.02465 0.02799 0.03647 0.03881 Eigenvalues --- 0.04819 0.04985 0.05154 0.05441 0.05578 Eigenvalues --- 0.05631 0.05683 0.05916 0.06582 0.06893 Eigenvalues --- 0.07633 0.08065 0.08368 0.09247 0.12796 Eigenvalues --- 0.14423 0.15353 0.15840 0.15977 0.15996 Eigenvalues --- 0.15999 0.16001 0.16006 0.16008 0.16012 Eigenvalues --- 0.16023 0.16052 0.16110 0.16352 0.17230 Eigenvalues --- 0.17948 0.19090 0.19253 0.21110 0.22025 Eigenvalues --- 0.22505 0.22864 0.23144 0.23560 0.23874 Eigenvalues --- 0.24084 0.24404 0.24541 0.24871 0.24972 Eigenvalues --- 0.25055 0.25378 0.26041 0.26240 0.27140 Eigenvalues --- 0.27525 0.28436 0.28966 0.30360 0.31462 Eigenvalues --- 0.32191 0.32906 0.33323 0.33539 0.34399 Eigenvalues --- 0.34438 0.34543 0.34588 0.34860 0.35273 Eigenvalues --- 0.35312 0.35374 0.35408 0.35536 0.35640 Eigenvalues --- 0.35684 0.35790 0.35849 0.35971 0.36243 Eigenvalues --- 0.36728 0.39905 0.41513 0.41863 0.42320 Eigenvalues --- 0.42840 0.43234 0.44775 0.45196 0.45998 Eigenvalues --- 0.46361 0.46675 0.46918 0.47044 0.47430 Eigenvalues --- 0.47869 0.48051 0.48554 0.50102 0.51032 Eigenvalues --- 0.52179 0.52988 0.54383 0.55199 0.59177 Eigenvalues --- 0.62833 0.64718 1.22045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.67325050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42569100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10406 0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 -0.00000 0.00000 -0.00000 -0.00000 1.04833 D12 3.10297 -0.00000 0.00000 -0.00000 -0.00000 3.10297 D13 1.91580 0.00000 0.00000 0.00000 0.00000 1.91581 D14 -2.28177 0.00000 0.00000 0.00000 0.00000 -2.28177 D15 -0.22713 0.00000 0.00000 0.00000 0.00000 -0.22713 D16 -0.02262 0.00000 0.00000 0.00000 0.00000 -0.02262 D17 3.12914 0.00000 0.00000 0.00000 0.00000 3.12914 D18 -2.99080 0.00000 0.00000 -0.00000 -0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 -0.00000 -0.00000 0.16096 D20 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D21 3.13037 -0.00000 0.00000 0.00000 0.00000 3.13037 D22 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D23 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D25 3.12841 0.00000 0.00000 0.00000 0.00000 3.12841 D26 0.01823 -0.00000 0.00000 -0.00000 -0.00000 0.01822 D27 -3.13411 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95120 0.00000 0.00000 0.00000 0.00000 -0.95120 D31 1.21842 0.00000 0.00000 0.00000 0.00000 1.21843 D32 -3.01937 0.00000 0.00000 0.00000 0.00000 -3.01937 D33 -3.01061 0.00000 0.00000 0.00000 0.00000 -3.01061 D34 -0.84099 0.00000 0.00000 0.00000 0.00000 -0.84099 D35 1.20440 0.00000 0.00000 0.00000 0.00000 1.20440 D36 1.14534 -0.00000 0.00000 0.00000 0.00000 1.14534 D37 -2.96823 -0.00000 0.00000 0.00000 0.00000 -2.96822 D38 -0.92284 -0.00000 0.00000 0.00000 0.00000 -0.92283 D39 1.28106 0.00000 0.00000 -0.00000 -0.00000 1.28106 D40 -0.80557 -0.00000 0.00000 -0.00000 -0.00000 -0.80557 D41 -2.90722 0.00000 0.00000 -0.00000 -0.00000 -2.90722 D42 -2.96381 -0.00000 0.00000 -0.00000 -0.00000 -2.96381 D43 1.23275 -0.00000 0.00000 -0.00000 -0.00000 1.23274 D44 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D45 -0.84443 -0.00000 0.00000 -0.00000 -0.00000 -0.84443 D46 -2.93106 -0.00000 0.00000 -0.00000 -0.00000 -2.93106 D47 1.25048 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0.00000 0.00000 -2.32873 D66 0.81728 -0.00000 0.00000 0.00000 0.00000 0.81728 D67 -0.24790 0.00000 0.00000 0.00000 0.00000 -0.24790 D68 2.89811 -0.00000 0.00000 0.00000 0.00000 2.89811 D69 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D70 3.12791 0.00000 0.00000 0.00000 0.00000 3.12791 D71 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D72 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D73 -3.13055 -0.00000 0.00000 -0.00000 -0.00000 -3.13055 D74 0.01700 -0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D76 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D77 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D78 -0.00729 -0.00000 0.00000 -0.00000 -0.00000 -0.00729 D79 0.00366 0.00000 0.00000 -0.00000 -0.00000 0.00366 D80 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D81 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D83 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D86 3.13269 0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12886 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.496105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455634 2.590380 2 9 0 -3.561665 -1.047580 1.718911 3 9 0 -6.947798 -0.992668 -1.521980 4 8 0 -0.807762 0.398526 -1.194516 5 7 0 -2.257172 1.996788 0.867202 6 7 0 1.600883 -1.023177 0.196056 7 7 0 -2.030858 2.790812 -0.214906 8 7 0 -3.938690 3.410097 0.846408 9 7 0 8.794534 0.586770 -1.735843 10 6 0 -1.523915 -0.145691 -0.105721 11 6 0 -0.842179 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090155 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970281 15 6 0 0.517465 -1.308914 0.858054 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439295 -0.162857 -1.786855 18 6 0 2.690350 -0.894905 1.029996 19 6 0 -5.271854 -1.035240 0.121280 20 6 0 -4.765946 -0.361749 -2.155278 21 6 0 -3.400441 2.371654 1.469803 22 6 0 2.418388 -1.093082 2.364941 23 6 0 -5.660450 -0.795987 -1.188868 24 6 0 3.998589 -0.576510 0.455490 25 6 0 -3.068671 3.618150 -0.172205 26 6 0 5.138368 -0.425965 1.262439 27 6 0 4.132248 -0.415482 -0.932903 28 6 0 6.369734 -0.127334 0.707192 29 6 0 5.359252 -0.116859 -1.500656 30 6 0 6.491202 0.029709 -0.683632 31 6 0 7.755720 0.335796 -1.260861 32 1 0 -1.480743 -1.969851 1.007715 33 1 0 -0.388569 1.150083 1.200258 34 1 0 -1.755645 0.368899 2.023096 35 1 0 -0.120340 -1.965573 -1.733713 36 1 0 -1.752280 -2.572955 -1.399088 37 1 0 -0.343101 -3.381673 -0.694408 38 1 0 -1.067927 1.334587 -1.263364 39 1 0 -2.718023 0.172069 -2.524618 40 1 0 -5.975989 -1.370746 0.872267 41 1 0 -5.105993 -0.185771 -3.169055 42 1 0 -3.784164 1.870332 2.347764 43 1 0 3.092610 -1.056656 3.208756 44 1 0 -3.189259 4.403718 -0.904963 45 1 0 5.064149 -0.542780 2.339073 46 1 0 3.254119 -0.529254 -1.559049 47 1 0 7.242932 -0.013661 1.340673 48 1 0 5.451396 0.004616 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429633 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497564 4.261837 6.304181 0.000000 5 N 4.899498 3.419836 6.053677 2.984278 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945221 7 N 5.805430 4.562485 6.340305 2.859831 1.361121 8 N 6.986774 4.557882 5.835095 4.799754 2.196674 9 N 9.349130 12.933757 15.822812 9.619384 11.441338 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378010 2.386894 3.823055 12 C 3.503005 2.910185 6.372335 2.406376 1.448869 13 C 4.964737 2.371773 4.139930 2.421663 2.835611 14 C 3.988461 4.115645 6.372020 2.818552 5.004337 15 C 1.755668 4.177160 7.841857 2.980708 4.315826 16 C 5.210507 1.356998 3.592781 3.735890 3.312961 17 C 6.203540 3.617748 3.615015 2.755174 3.620152 18 C 2.543036 6.291709 9.970759 4.342603 5.732919 19 C 6.533209 2.340368 2.347532 4.869817 4.340265 20 C 7.367367 4.114607 2.357881 4.143465 4.581705 21 C 5.764659 3.432085 5.731769 4.208779 1.345629 22 C 1.710343 6.015019 10.141187 5.030176 5.800981 23 C 7.481183 3.594910 1.344215 4.997547 4.858941 24 C 3.975540 7.679556 11.131351 5.174382 6.776867 25 C 6.931855 5.058497 6.174882 4.064825 2.089907 26 C 4.687709 8.734148 12.415698 6.486360 7.792301 27 C 4.985254 8.162595 11.110697 5.013457 7.062869 28 C 6.062621 10.025124 13.530509 7.443753 8.886001 29 C 6.297770 9.529670 12.338191 6.196079 8.251313 30 C 6.763654 10.391963 13.503881 7.326111 9.099920 31 C 8.182347 11.784565 14.765719 8.563969 10.370418 32 H 2.792844 2.384663 6.102699 3.303322 4.044355 33 H 3.169611 3.894516 7.417914 2.544701 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442597 4.960447 6.899678 2.520366 5.199145 36 H 4.846318 3.914404 5.431926 3.124685 5.125772 37 H 3.964987 4.650941 7.072075 3.841344 5.918626 38 H 5.097645 4.559321 6.328972 0.973980 2.528266 39 H 6.397224 4.495198 4.500321 2.338708 3.878972 40 H 6.954288 2.578799 2.611470 5.840590 5.016962 41 H 8.319806 5.198064 2.599266 4.766026 5.400992 42 H 5.638280 2.993187 5.760232 4.855196 2.130670 43 H 2.443859 6.819024 11.099268 6.059642 6.589884 44 H 7.884374 6.061357 6.605173 4.668719 3.130922 45 H 4.404922 8.662799 12.625253 6.917489 7.887811 46 H 4.928049 7.580803 10.212504 4.182407 6.530077 47 H 6.755821 10.860541 14.509654 8.450488 9.722040 48 H 7.127429 10.038847 12.483711 6.421638 8.673998 6 7 8 9 10 6 N 0.000000 7 N 5.282512 0.000000 8 N 7.124867 2.269301 0.000000 9 N 7.620550 11.151688 13.295645 0.000000 10 C 3.259664 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661743 2.431685 3.608406 10.609161 1.545997 13 C 4.680553 3.328956 4.134777 11.886606 1.529507 14 C 2.976544 5.407495 6.876429 10.043010 2.541865 15 C 1.301415 4.944991 6.490494 8.878727 2.539524 16 C 5.548919 4.139332 4.254448 12.994398 2.566520 17 C 5.484112 3.630273 4.466483 12.256881 2.548566 18 C 1.377987 6.117523 7.906384 6.863402 4.428453 19 C 6.873153 5.025510 4.697250 14.280864 3.858739 20 C 6.819293 4.602650 4.890939 13.600082 3.841631 21 C 6.177423 2.211266 1.325404 12.734968 3.512927 22 C 2.318892 6.444845 7.937065 7.764893 4.747996 23 C 7.395713 5.194965 4.979753 14.531268 4.325160 24 C 2.452716 6.938481 8.890796 5.399653 5.567640 25 C 6.594108 1.327918 1.355652 12.343818 4.069052 26 C 3.742678 7.995498 9.863135 4.835585 6.807087 27 C 2.837544 6.984248 9.107197 4.835921 5.722692 28 C 4.879112 8.940681 10.899376 3.515398 7.935418 29 C 4.222036 8.044962 10.217624 3.514480 7.023152 30 C 5.079138 8.970446 11.070261 2.592837 8.037839 31 C 6.469269 10.143876 12.274002 1.169500 9.363643 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112780 2.718785 4.223296 9.657505 2.161856 34 H 4.067214 3.309087 3.924177 11.201936 2.202354 35 H 2.752222 5.346031 7.080582 9.273049 2.816443 36 H 4.023679 5.499989 6.754224 11.015105 2.759811 37 H 3.183473 6.417010 7.837762 10.016462 3.494632 38 H 3.848571 2.036441 4.123125 9.902050 1.933724 39 H 5.242483 3.558761 4.831011 11.546996 2.716234 40 H 7.614923 5.836487 5.196895 15.126218 4.719977 41 H 7.550325 5.200337 5.515143 13.995556 4.713481 42 H 6.480815 3.238617 2.156113 13.287100 3.897776 43 H 3.361954 7.264599 8.658623 7.724108 5.755686 44 H 7.321809 2.102270 2.148542 12.604394 4.910120 45 H 4.100917 8.244681 9.945069 5.638848 7.038273 46 H 2.461207 6.384397 8.546414 5.654465 5.008881 47 H 5.844826 9.812648 11.704490 3.497562 8.886343 48 H 4.853919 8.325633 10.558208 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501471 2.900507 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820733 4.502997 17 C 3.561827 3.647655 1.396626 3.591320 4.895400 18 C 3.667875 4.465577 5.896894 4.266658 2.218647 19 C 4.455955 4.380363 2.452265 4.841405 5.842426 20 C 4.741511 4.805280 2.441113 4.652859 6.155624 21 C 4.798674 2.532069 3.406137 5.982990 5.410250 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164143 6.528370 24 C 4.932483 5.641995 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017943 6.504865 6.180433 26 C 6.160035 6.687948 8.310174 6.611823 4.721851 27 C 5.227209 6.046802 7.132302 5.283693 4.131877 28 C 7.355722 7.865974 9.434869 7.672176 5.972265 29 C 6.590918 7.326698 8.411080 6.556640 5.516105 30 C 7.549432 8.155156 9.488344 7.656319 6.313022 31 C 8.920861 9.493140 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852178 1.093738 3.456598 4.186690 2.642852 34 H 2.733484 1.090659 2.893960 4.204463 3.056044 35 H 2.162105 4.182992 3.501937 1.090991 2.748682 36 H 2.167793 4.228175 2.671510 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433968 2.692129 3.769315 3.741921 39 H 3.744261 3.893809 2.131707 3.594444 4.909599 40 H 5.172944 5.056531 3.427959 5.628665 6.493764 41 H 5.621731 5.718036 3.426279 5.354584 7.007306 42 H 4.941456 2.866093 3.708911 6.203343 5.552553 43 H 4.942701 5.337198 7.144293 5.843047 3.495827 44 H 6.458175 4.456062 4.813137 7.234720 7.034358 45 H 6.337518 6.752514 8.532477 6.954344 4.842801 46 H 4.582425 5.548932 6.333401 4.472188 3.733568 47 H 8.292701 8.715860 10.397188 8.668040 6.866040 48 H 7.061069 7.838650 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656723 6.785506 0.000000 19 C 1.385044 2.785732 8.015119 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402410 4.126873 6.925429 4.114320 4.741024 22 C 6.649688 7.239833 1.376705 8.011066 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463873 9.287801 9.147639 25 C 4.567566 4.128010 7.414800 5.156955 4.759507 26 C 9.124059 9.107345 2.503343 10.490289 10.477611 27 C 8.196841 7.623734 2.482315 9.483276 8.981923 28 C 10.336198 10.121195 3.772431 11.691627 11.500089 29 C 9.524191 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874154 11.218453 5.693911 13.172233 12.572934 32 H 2.772184 3.861447 4.307438 4.003971 4.835604 33 H 4.134301 4.466944 3.700095 5.457682 5.718975 34 H 2.952151 4.199188 4.727612 4.237008 5.201401 35 H 4.537551 3.777310 4.084653 5.553792 4.932709 36 H 3.347200 2.967315 5.334159 4.130797 3.813586 37 H 4.554959 4.597895 4.284788 5.519393 5.551184 38 H 3.973646 2.853029 4.935055 5.020590 4.165142 39 H 3.352992 1.084759 6.559284 3.870454 2.148338 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308341 4.620375 7.162567 3.951303 5.120885 43 H 7.562879 8.271687 2.221480 8.916121 9.540055 44 H 5.448913 4.657667 8.147961 5.913768 5.172901 45 H 9.206973 9.459186 2.733606 10.582725 10.810306 46 H 7.470490 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131652 4.647485 12.615482 12.512233 48 H 9.895995 8.927111 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831137 0.000000 23 C 4.712762 8.830936 0.000000 24 C 8.029082 2.531775 9.800465 0.000000 25 C 2.088064 7.664243 5.218766 8.242289 0.000000 26 C 8.987822 3.009792 11.079724 1.404609 9.261131 27 C 8.383468 3.777861 9.803430 1.404076 8.288672 28 C 10.113498 4.392486 12.197026 2.426404 10.192422 29 C 9.578546 4.954244 11.045010 2.426765 9.313697 30 C 10.390698 5.209824 12.190147 2.806816 10.223973 31 C 11.664527 6.608725 13.464016 4.230153 11.363382 32 H 4.769427 4.220664 4.865478 5.680619 5.927856 33 H 3.261329 3.777205 6.106376 4.773150 3.893321 34 H 2.650003 4.435853 5.188562 6.038410 4.135337 35 H 6.311348 4.899525 5.688374 4.867000 6.504530 36 H 5.949465 5.809682 4.298325 6.363784 6.447317 37 H 6.865269 4.714136 5.933335 5.295421 7.529870 38 H 3.739831 5.586820 5.063217 5.681227 3.226184 39 H 4.610777 7.203548 3.373311 7.386088 4.187155 40 H 4.582146 8.530577 2.162912 10.014826 5.867922 41 H 5.564920 9.384276 2.144977 9.807315 5.253723 42 H 1.081380 6.874137 4.810142 8.374902 3.149134 43 H 7.545660 1.080707 9.799138 2.937995 8.440740 44 H 3.132634 8.506044 5.764054 8.849783 1.081015 45 H 8.994379 2.702509 11.292807 2.164357 9.474313 46 H 7.865900 4.051424 8.926237 2.148217 7.687780 47 H 10.908153 5.048811 13.172238 3.409707 11.036666 48 H 10.015828 5.899598 11.226528 3.410439 9.561469 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238240 6.895619 6.475919 7.220494 34 H 6.981248 6.634792 8.246188 7.954530 8.686306 35 H 6.245104 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527784 5.374376 7.590610 6.620111 7.638412 38 H 6.928010 5.496705 7.831928 6.593302 7.692803 39 H 8.741987 7.057265 9.649952 8.147046 9.392514 40 H 11.161263 10.312499 12.409279 11.648635 12.641715 41 H 11.164353 9.507800 12.112845 10.597625 11.862491 42 H 9.276987 8.868895 10.477776 10.117377 10.870161 43 H 2.893276 4.318019 4.226228 5.310315 5.280275 44 H 9.867768 8.765269 10.700646 9.688524 10.625077 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546907 3.311178 0.000000 34 H 10.062382 2.564434 1.776572 0.000000 35 H 8.219015 3.060415 4.288058 4.715675 0.000000 36 H 9.943943 2.496030 4.741024 4.512855 1.773165 37 H 8.929241 2.486904 4.912091 4.842200 1.770627 38 H 8.879996 4.030822 2.562226 3.493756 3.465574 39 H 10.550981 4.312314 4.500841 4.652593 3.455865 40 H 14.000799 4.537016 6.138520 4.707662 6.436892 41 H 13.012952 5.811264 6.567304 6.204106 5.484947 42 H 12.187941 4.674236 3.655898 2.544523 6.692998 43 H 6.607647 5.156943 4.585016 5.190720 5.964661 44 H 11.681918 6.870207 4.781418 5.187345 7.118494 45 H 4.579954 6.829689 5.821926 6.887713 6.744691 46 H 4.593653 5.575169 4.868585 6.223839 3.671579 47 H 2.674519 8.946510 7.720999 9.032521 8.214596 48 H 2.673212 8.049073 7.047585 8.556571 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969338 4.805434 0.000000 39 H 3.120037 4.649625 2.380132 0.000000 40 H 4.944096 6.182858 5.997402 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157130 6.977054 4.550298 5.268857 4.181600 43 H 6.855971 5.696007 6.559571 8.254986 9.370023 44 H 7.140240 8.292000 3.748075 4.555458 6.653485 45 H 8.034871 6.819067 7.355570 9.204820 11.167887 46 H 5.409836 4.671604 4.716080 6.090210 9.581978 47 H 9.745260 8.545932 8.813010 10.686234 13.296652 48 H 7.740746 6.969869 6.781614 8.171290 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034076 0.000000 43 H 10.423628 7.523203 0.000000 44 H 5.464741 4.165597 9.284409 0.000000 45 H 11.571462 9.171468 2.215261 10.154327 0.000000 46 H 8.520656 8.399918 4.799604 8.141201 4.297877 47 H 13.147746 11.232119 4.669341 11.549317 2.454356 48 H 10.575814 10.630533 6.335602 9.838771 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678793853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3334 2811. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000419 -0.000004046 -0.000001984 2 9 -0.000000175 -0.000003028 -0.000001945 3 9 0.000000353 0.000001958 -0.000002365 4 8 0.000000173 0.000001876 0.000000691 5 7 -0.000000166 -0.000001723 0.000003313 6 7 -0.000000026 -0.000000275 -0.000001081 7 7 -0.000000093 0.000000218 0.000003872 8 7 -0.000000030 -0.000001784 0.000005009 9 7 0.000000200 0.000003325 0.000002341 10 6 0.000000075 0.000000005 -0.000000242 11 6 0.000000146 -0.000000508 -0.000002285 12 6 -0.000000127 -0.000001966 0.000001228 13 6 0.000000171 0.000000648 -0.000000831 14 6 0.000000307 0.000001473 -0.000003775 15 6 0.000000097 -0.000001424 -0.000001961 16 6 -0.000000178 -0.000001014 -0.000001547 17 6 0.000000143 0.000002629 -0.000000744 18 6 -0.000000082 -0.000001386 -0.000001021 19 6 0.000000015 -0.000000555 -0.000002283 20 6 0.000000239 0.000003063 -0.000001022 21 6 -0.000000749 -0.000002367 0.000003360 22 6 -0.000000228 -0.000003754 -0.000001255 23 6 0.000000233 0.000001523 -0.000001933 24 6 -0.000000035 -0.000000483 -0.000000184 25 6 -0.000000493 0.000000175 0.000005784 26 6 -0.000000217 -0.000001727 0.000000184 27 6 0.000000137 0.000001711 0.000000129 28 6 -0.000000138 -0.000000758 0.000000908 29 6 0.000000173 0.000002695 0.000000800 30 6 0.000000091 0.000001498 0.000001070 31 6 0.000000162 0.000002450 0.000001836 32 1 -0.000000052 -0.000001750 -0.000003158 33 1 -0.000000219 -0.000001927 0.000001950 34 1 -0.000000349 -0.000003424 0.000000574 35 1 0.000000348 0.000002729 -0.000002954 36 1 0.000000316 0.000002087 -0.000004178 37 1 0.000000295 0.000001076 -0.000005262 38 1 0.000000067 0.000001950 0.000002206 39 1 0.000000367 0.000003821 0.000000067 40 1 -0.000000022 -0.000001807 -0.000002851 41 1 0.000000463 0.000004693 -0.000000811 42 1 -0.000000444 -0.000004045 0.000002595 43 1 -0.000000342 -0.000004954 -0.000001037 44 1 -0.000000122 0.000001134 0.000006802 45 1 -0.000000306 -0.000003437 0.000000031 46 1 0.000000264 0.000002670 -0.000000189 47 1 -0.000000175 -0.000001698 0.000001193 48 1 0.000000351 0.000004429 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006802 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000054 Search for a local minimum. Step number 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 19 29 DE= 3.27D-11 DEPred=-3.50D-12 R=-9.37D+00 Trust test=-9.37D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00335 0.00513 0.00544 Eigenvalues --- 0.00730 0.00983 0.01359 0.01381 0.01523 Eigenvalues --- 0.01652 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02372 Eigenvalues --- 0.02402 0.02466 0.02802 0.03609 0.03882 Eigenvalues --- 0.04816 0.04992 0.05154 0.05454 0.05626 Eigenvalues --- 0.05653 0.05715 0.05916 0.06632 0.06878 Eigenvalues --- 0.07645 0.08065 0.08367 0.09243 0.12794 Eigenvalues --- 0.14403 0.15353 0.15828 0.15977 0.15996 Eigenvalues --- 0.15999 0.16001 0.16006 0.16008 0.16012 Eigenvalues --- 0.16022 0.16052 0.16109 0.16372 0.17239 Eigenvalues --- 0.17941 0.19100 0.19249 0.21108 0.22028 Eigenvalues --- 0.22503 0.22869 0.23178 0.23605 0.23864 Eigenvalues --- 0.24098 0.24407 0.24555 0.24866 0.24971 Eigenvalues --- 0.25056 0.25381 0.26045 0.26249 0.27159 Eigenvalues --- 0.27539 0.28473 0.29060 0.30367 0.31489 Eigenvalues --- 0.32186 0.32889 0.33354 0.33487 0.34393 Eigenvalues --- 0.34438 0.34543 0.34591 0.34860 0.35288 Eigenvalues --- 0.35313 0.35375 0.35409 0.35536 0.35639 Eigenvalues --- 0.35688 0.35778 0.35859 0.35972 0.36205 Eigenvalues --- 0.36739 0.39828 0.41501 0.41879 0.42320 Eigenvalues --- 0.42786 0.43225 0.44722 0.45211 0.45999 Eigenvalues --- 0.46279 0.46670 0.46891 0.47097 0.47432 Eigenvalues --- 0.47893 0.48026 0.48554 0.50210 0.51188 Eigenvalues --- 0.52179 0.52986 0.54383 0.55158 0.59101 Eigenvalues --- 0.62833 0.64606 1.22029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.52322393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42318550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 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A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.239451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947794 -0.992664 -1.521988 4 8 0 -0.807759 0.398530 -1.194510 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030862 2.790811 -0.214903 8 7 0 -3.938699 3.410090 0.846407 9 7 0 8.794534 0.586766 -1.735849 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985914 -0.386744 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824390 0.434777 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035238 0.121275 20 6 0 -4.765941 -0.361745 -2.155281 21 6 0 -3.400450 2.371648 1.469803 22 6 0 2.418391 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188873 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068678 3.618146 -0.172203 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132249 -0.415488 -0.932905 28 6 0 6.369735 -0.127332 0.707189 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260866 32 1 0 -1.480742 -1.969849 1.007719 33 1 0 -0.388573 1.150086 1.200264 34 1 0 -1.755648 0.368898 2.023100 35 1 0 -0.120342 -1.965571 -1.733710 36 1 0 -1.752280 -2.572954 -1.399083 37 1 0 -0.343100 -3.381672 -0.694405 38 1 0 -1.067924 1.334591 -1.263356 39 1 0 -2.718017 0.172072 -2.524616 40 1 0 -5.975991 -1.370745 0.872260 41 1 0 -5.105987 -0.185766 -3.169058 42 1 0 -3.784174 1.870323 2.347761 43 1 0 3.092614 -1.056654 3.208756 44 1 0 -3.189266 4.403715 -0.904961 45 1 0 5.064150 -0.542774 2.339072 46 1 0 3.254120 -0.529262 -1.559050 47 1 0 7.242933 -0.013657 1.340670 48 1 0 5.451396 0.004606 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053672 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945226 7 N 5.805429 4.562482 6.340298 2.859829 1.361122 8 N 6.986774 4.557876 5.835083 4.799752 2.196674 9 N 9.349130 12.933761 15.822808 9.619382 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115643 6.372018 2.818555 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312957 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291713 9.970759 4.342599 5.732924 19 C 6.533213 2.340368 2.347532 4.869817 4.340260 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432079 5.731759 4.208777 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858936 24 C 3.975540 7.679560 11.131350 5.174379 6.776873 25 C 6.931854 5.058493 6.174871 4.064824 2.089907 26 C 4.687709 8.734152 12.415697 6.486356 7.792306 27 C 4.985254 8.162598 11.110694 5.013456 7.062877 28 C 6.062620 10.025128 13.530507 7.443749 8.886006 29 C 6.297770 9.529673 12.338188 6.196078 8.251322 30 C 6.763654 10.391966 13.503878 7.326108 9.099927 31 C 8.182347 11.784569 14.765715 8.563966 10.370425 32 H 2.792845 2.384665 6.102702 3.303322 4.044353 33 H 3.169610 3.894516 7.417912 2.544699 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520367 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125769 37 H 3.964988 4.650941 7.072074 3.841346 5.918625 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954294 2.578799 2.611470 5.840590 5.016957 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638283 2.993180 5.760222 4.855194 2.130670 43 H 2.443860 6.819031 11.099272 6.059638 6.589888 44 H 7.884372 6.061353 6.605162 4.668717 3.130922 45 H 4.404922 8.662804 12.625253 6.917483 7.887813 46 H 4.928049 7.580806 10.212500 4.182409 6.530086 47 H 6.755821 10.860546 14.509652 8.450483 9.722044 48 H 7.127429 10.038850 12.483706 6.421639 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620550 11.151695 13.295655 0.000000 10 C 3.259665 2.981938 4.402419 10.472067 0.000000 11 C 2.489918 4.477495 5.836145 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328952 4.134771 11.886605 1.529507 14 C 2.976543 5.407493 6.876425 10.043009 2.541865 15 C 1.301415 4.944993 6.490495 8.878727 2.539524 16 C 5.548921 4.139327 4.254440 12.994399 2.566520 17 C 5.484110 3.630267 4.466476 12.256876 2.548566 18 C 1.377986 6.117526 7.906389 6.863402 4.428453 19 C 6.873154 5.025504 4.697240 14.280863 3.858740 20 C 6.819292 4.602643 4.890930 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512925 22 C 2.318892 6.444847 7.937070 7.764893 4.747996 23 C 7.395713 5.194958 4.979742 14.531264 4.325160 24 C 2.452716 6.938486 8.890803 5.399653 5.567640 25 C 6.594112 1.327918 1.355652 12.343827 4.069051 26 C 3.742678 7.995502 9.863141 4.835585 6.807086 27 C 2.837544 6.984255 9.107206 4.835921 5.722693 28 C 4.879112 8.940685 10.899383 3.515398 7.935417 29 C 4.222036 8.044971 10.217634 3.514480 7.023153 30 C 5.079138 8.970452 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363643 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112787 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080578 9.273049 2.816442 36 H 4.023679 5.499987 6.754218 11.015105 2.759811 37 H 3.183471 6.417009 7.837759 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242480 3.558757 4.831006 11.546990 2.716234 40 H 7.614925 5.836481 5.196884 15.126218 4.719977 41 H 7.550323 5.200330 5.515134 13.995548 4.713482 42 H 6.480820 3.238618 2.156113 13.287110 3.897774 43 H 3.361954 7.264601 8.658629 7.724108 5.755686 44 H 7.321813 2.102270 2.148542 12.604402 4.910119 45 H 4.100916 8.244682 9.945073 5.638848 7.038271 46 H 2.461207 6.384407 8.546424 5.654465 5.008883 47 H 5.844826 9.812651 11.704496 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900510 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798672 2.532069 3.406132 5.982986 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017938 6.504863 6.180435 26 C 6.160035 6.687951 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132301 5.283691 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326705 8.411079 6.556639 5.516104 30 C 7.549432 8.155162 9.488343 7.656318 6.313021 31 C 8.920860 9.493146 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433966 2.692129 3.769318 3.741920 39 H 3.744261 3.893809 2.131707 3.594443 4.909597 40 H 5.172945 5.056529 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941453 2.866093 3.708905 6.203338 5.552555 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813132 7.234718 7.034359 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548940 6.333401 4.472186 3.733568 47 H 8.292700 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701080 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402402 4.126867 6.925435 4.114311 4.741016 22 C 6.649692 7.239832 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147637 25 C 4.567559 4.128004 7.414804 5.156947 4.759499 26 C 9.124060 9.107341 2.503343 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336199 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793261 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359677 31 C 11.874155 11.218449 5.693911 13.172233 12.572929 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700101 5.457681 5.718974 34 H 2.952151 4.199188 4.727617 4.237008 5.201401 35 H 4.537547 3.777306 4.084653 5.553788 4.932704 36 H 3.347196 2.967314 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284787 5.519392 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165143 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308333 4.620369 7.162574 3.951294 5.120877 43 H 7.562883 8.271686 2.221480 8.916126 9.540056 44 H 5.448907 4.657660 8.147964 5.913759 5.172892 45 H 9.206975 9.459183 2.733605 10.582727 10.810304 46 H 7.470491 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131648 4.647485 12.615483 12.512229 48 H 9.895995 8.927108 4.628948 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712752 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664246 5.218757 8.242295 0.000000 26 C 8.987828 3.009791 11.079723 1.404608 9.261135 27 C 8.383477 3.777860 9.803427 1.404076 8.288680 28 C 10.113505 4.392486 12.197025 2.426404 10.192427 29 C 9.578556 4.954243 11.045007 2.426765 9.313706 30 C 10.390707 5.209824 12.190144 2.806816 10.223981 31 C 11.664536 6.608725 13.464013 4.230153 11.363391 32 H 4.769424 4.220665 4.865481 5.680619 5.927854 33 H 3.261330 3.777209 6.106375 4.773157 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311345 4.899525 5.688369 4.867000 6.504528 36 H 5.949459 5.809682 4.298322 6.363784 6.447314 37 H 6.865266 4.714136 5.933334 5.295419 7.529868 38 H 3.739829 5.586817 5.063216 5.681225 3.226182 39 H 4.610773 7.203546 3.373311 7.386084 4.187151 40 H 4.582137 8.530582 2.162912 10.014828 5.867913 41 H 5.564913 9.384275 2.144977 9.807311 5.253714 42 H 1.081380 6.874145 4.810133 8.374910 3.149133 43 H 7.545667 1.080707 9.799141 2.937994 8.440744 44 H 3.132634 8.506047 5.764044 8.849788 1.081015 45 H 8.994384 2.702508 11.292807 2.164357 9.474315 46 H 7.865909 4.051424 8.926234 2.148217 7.687789 47 H 10.908160 5.048811 13.172237 3.409707 11.036670 48 H 10.015838 5.899597 11.226524 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238250 6.895625 6.475928 7.220501 34 H 6.981252 6.634799 8.246193 7.954536 8.686312 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674141 37 H 6.527783 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496706 7.831925 6.593303 7.692802 39 H 8.741981 7.057261 9.649946 8.147040 9.392509 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507795 12.112840 10.597619 11.862485 42 H 9.276995 8.868904 10.477784 10.117386 10.870171 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765277 10.700650 9.688533 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062388 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562223 3.493755 3.465576 39 H 10.550975 4.312316 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012945 5.811267 6.567303 6.204106 5.484941 42 H 12.187951 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585019 5.190724 5.964661 44 H 11.681926 6.870205 4.781418 5.187346 7.118491 45 H 4.579954 6.829690 5.821928 6.887716 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721003 9.032525 8.214596 48 H 2.673212 8.049073 7.047595 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805436 0.000000 39 H 3.120039 4.649624 2.380134 0.000000 40 H 4.944091 6.182857 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157122 6.977049 4.550295 5.268853 4.181589 43 H 6.855972 5.696007 6.559567 8.254984 9.370029 44 H 7.140237 8.291998 3.748074 4.555453 6.653476 45 H 8.034872 6.819067 7.355564 9.204814 11.167891 46 H 5.409834 4.671599 4.716084 6.090206 9.581978 47 H 9.745261 8.545931 8.813006 10.686228 13.296655 48 H 7.740744 6.969865 6.781617 8.171284 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523212 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571458 9.171475 2.215261 10.154328 0.000000 46 H 8.520651 8.399926 4.799604 8.141211 4.297877 47 H 13.147740 11.232128 4.669340 11.549320 2.454356 48 H 10.575807 10.630543 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8681010245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2583. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3159 621. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000004189 -0.000001901 2 9 -0.000000165 -0.000003009 -0.000001921 3 9 0.000000373 0.000001966 -0.000002359 4 8 0.000000180 0.000001633 0.000000629 5 7 -0.000000288 -0.000001781 0.000003269 6 7 0.000000150 -0.000000215 -0.000001281 7 7 0.000000019 0.000000442 0.000004134 8 7 -0.000000087 -0.000001819 0.000004981 9 7 0.000000122 0.000003277 0.000002399 10 6 0.000000114 0.000000034 -0.000000265 11 6 -0.000000065 -0.000000506 -0.000002435 12 6 -0.000000169 -0.000001971 0.000001271 13 6 0.000000202 0.000000534 -0.000000781 14 6 0.000000276 0.000001470 -0.000003772 15 6 -0.000000004 -0.000001244 -0.000001893 16 6 -0.000000188 -0.000001045 -0.000001684 17 6 0.000000145 0.000002612 -0.000000748 18 6 -0.000000316 -0.000001618 -0.000000804 19 6 0.000000010 -0.000000537 -0.000002339 20 6 0.000000270 0.000003078 -0.000000996 21 6 -0.000000660 -0.000002215 0.000003466 22 6 -0.000000304 -0.000003569 -0.000001199 23 6 0.000000189 0.000001479 -0.000001833 24 6 -0.000000090 -0.000000533 -0.000000116 25 6 -0.000000515 0.000000029 0.000005703 26 6 0.000000052 -0.000001671 0.000000294 27 6 0.000000139 0.000001735 -0.000000058 28 6 -0.000000059 -0.000000718 0.000000648 29 6 0.000000420 0.000002746 0.000000801 30 6 0.000000082 0.000001461 0.000001254 31 6 0.000000088 0.000002486 0.000001808 32 1 -0.000000049 -0.000001739 -0.000003148 33 1 -0.000000204 -0.000001953 0.000001972 34 1 -0.000000351 -0.000003367 0.000000552 35 1 0.000000375 0.000002740 -0.000002991 36 1 0.000000345 0.000002087 -0.000004173 37 1 0.000000315 0.000001045 -0.000005261 38 1 0.000000031 0.000002018 0.000002159 39 1 0.000000375 0.000003836 0.000000071 40 1 -0.000000019 -0.000001803 -0.000002853 41 1 0.000000468 0.000004699 -0.000000837 42 1 -0.000000411 -0.000004050 0.000002641 43 1 -0.000000431 -0.000004949 -0.000001105 44 1 -0.000000124 0.000001175 0.000006741 45 1 -0.000000331 -0.000003446 0.000000045 46 1 0.000000207 0.000002659 -0.000000211 47 1 -0.000000259 -0.000001717 0.000001166 48 1 0.000000324 0.000004423 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000053 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 19 30 DE= -2.14D-11 DEPred=-2.24D-12 R= 9.54D+00 Trust test= 9.54D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00339 0.00512 0.00547 Eigenvalues --- 0.00726 0.00983 0.01359 0.01380 0.01523 Eigenvalues --- 0.01651 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02366 Eigenvalues --- 0.02403 0.02466 0.02803 0.03652 0.03879 Eigenvalues --- 0.04827 0.04990 0.05150 0.05450 0.05628 Eigenvalues --- 0.05666 0.05794 0.05917 0.06607 0.06870 Eigenvalues --- 0.07644 0.08071 0.08363 0.09246 0.12792 Eigenvalues --- 0.14385 0.15360 0.15794 0.15976 0.15996 Eigenvalues --- 0.16000 0.16001 0.16008 0.16010 0.16012 Eigenvalues --- 0.16024 0.16051 0.16106 0.16388 0.17244 Eigenvalues --- 0.17949 0.19088 0.19247 0.21105 0.22029 Eigenvalues --- 0.22501 0.22868 0.23150 0.23579 0.23872 Eigenvalues --- 0.24089 0.24407 0.24558 0.24849 0.24970 Eigenvalues --- 0.25055 0.25384 0.26044 0.26245 0.27154 Eigenvalues --- 0.27587 0.28490 0.29015 0.30368 0.31426 Eigenvalues --- 0.32172 0.32885 0.33337 0.33510 0.34392 Eigenvalues --- 0.34436 0.34543 0.34591 0.34860 0.35287 Eigenvalues --- 0.35315 0.35374 0.35405 0.35535 0.35638 Eigenvalues --- 0.35691 0.35758 0.35854 0.35968 0.36208 Eigenvalues --- 0.36737 0.39914 0.41534 0.41869 0.42317 Eigenvalues --- 0.42713 0.43236 0.44687 0.45224 0.45995 Eigenvalues --- 0.46334 0.46661 0.46867 0.47155 0.47453 Eigenvalues --- 0.47914 0.48017 0.48573 0.50269 0.51457 Eigenvalues --- 0.52172 0.52994 0.54380 0.55130 0.59077 Eigenvalues --- 0.62846 0.64461 1.22049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.02596924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42273716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.595504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455634 2.590380 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947798 -0.992663 -1.521979 4 8 0 -0.807761 0.398525 -1.194516 5 7 0 -2.257172 1.996786 0.867202 6 7 0 1.600883 -1.023179 0.196056 7 7 0 -2.030856 2.790811 -0.214906 8 7 0 -3.938691 3.410094 0.846405 9 7 0 8.794533 0.586773 -1.735843 10 6 0 -1.523914 -0.145692 -0.105721 11 6 0 -0.842179 -1.500842 0.250644 12 6 0 -1.428437 0.829434 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970282 15 6 0 0.517465 -1.308915 0.858054 16 6 0 -3.939335 -0.824391 0.434779 17 6 0 -3.439295 -0.162855 -1.786855 18 6 0 2.690350 -0.894906 1.029995 19 6 0 -5.271854 -1.035238 0.121280 20 6 0 -4.765946 -0.361745 -2.155277 21 6 0 -3.400443 2.371652 1.469801 22 6 0 2.418388 -1.093083 2.364941 23 6 0 -5.660450 -0.795983 -1.188867 24 6 0 3.998589 -0.576510 0.455490 25 6 0 -3.068670 3.618148 -0.172206 26 6 0 5.138367 -0.425962 1.262439 27 6 0 4.132249 -0.415485 -0.932903 28 6 0 6.369733 -0.127330 0.707192 29 6 0 5.359252 -0.116862 -1.500656 30 6 0 6.491202 0.029709 -0.683632 31 6 0 7.755720 0.335797 -1.260861 32 1 0 -1.480743 -1.969852 1.007715 33 1 0 -0.388568 1.150082 1.200258 34 1 0 -1.755644 0.368898 2.023097 35 1 0 -0.120341 -1.965573 -1.733713 36 1 0 -1.752280 -2.572955 -1.399088 37 1 0 -0.343101 -3.381674 -0.694409 38 1 0 -1.067925 1.334587 -1.263362 39 1 0 -2.718023 0.172070 -2.524617 40 1 0 -5.975990 -1.370744 0.872267 41 1 0 -5.105994 -0.185766 -3.169053 42 1 0 -3.784166 1.870328 2.347761 43 1 0 3.092610 -1.056657 3.208756 44 1 0 -3.189258 4.403717 -0.904964 45 1 0 5.064148 -0.542774 2.339074 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242930 -0.013654 1.340673 48 1 0 5.451397 0.004611 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497564 4.261838 6.304181 0.000000 5 N 4.899497 3.419837 6.053674 2.984278 0.000000 6 N 2.573562 5.382526 8.719663 3.123539 4.945221 7 N 5.805430 4.562486 6.340303 2.859831 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933757 15.822811 9.619383 11.441336 10 C 3.769770 2.880124 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115645 6.372022 2.818552 5.004337 15 C 1.755668 4.177161 7.841858 2.980708 4.315827 16 C 5.210507 1.356998 3.592781 3.735891 3.312960 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291709 9.970759 4.342602 5.732918 19 C 6.533210 2.340368 2.347532 4.869817 4.340263 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015019 10.141187 5.030175 5.800980 23 C 7.481183 3.594910 1.344214 4.997547 4.858939 24 C 3.975540 7.679556 11.131351 5.174381 6.776866 25 C 6.931855 5.058497 6.174877 4.064825 2.089907 26 C 4.687709 8.734148 12.415697 6.486359 7.792299 27 C 4.985254 8.162596 11.110697 5.013457 7.062870 28 C 6.062621 10.025123 13.530508 7.443752 8.885998 29 C 6.297770 9.529670 12.338192 6.196079 8.251314 30 C 6.763654 10.391963 13.503881 7.326110 9.099919 31 C 8.182347 11.784565 14.765718 8.563967 10.370416 32 H 2.792845 2.384664 6.102700 3.303322 4.044355 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160727 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960447 6.899678 2.520365 5.199144 36 H 4.846319 3.914404 5.431927 3.124686 5.125771 37 H 3.964988 4.650942 7.072077 3.841344 5.918626 38 H 5.097644 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495199 4.500321 2.338707 3.878970 40 H 6.954289 2.578799 2.611469 5.840590 5.016961 41 H 8.319807 5.198065 2.599265 4.766026 5.400989 42 H 5.638281 2.993184 5.760223 4.855195 2.130670 43 H 2.443859 6.819025 11.099268 6.059641 6.589883 44 H 7.884373 6.061357 6.605168 4.668718 3.130922 45 H 4.404923 8.662798 12.625252 6.917486 7.887807 46 H 4.928049 7.580805 10.212504 4.182409 6.530080 47 H 6.755821 10.860541 14.509653 8.450486 9.722036 48 H 7.127429 10.038848 12.483712 6.421639 8.674000 6 7 8 9 10 6 N 0.000000 7 N 5.282513 0.000000 8 N 7.124867 2.269301 0.000000 9 N 7.620550 11.151686 13.295644 0.000000 10 C 3.259664 2.981940 4.402420 10.472066 0.000000 11 C 2.489918 4.477497 5.836146 10.058354 1.558265 12 C 3.661744 2.431686 3.608406 10.609160 1.545997 13 C 4.680553 3.328956 4.134774 11.886605 1.529507 14 C 2.976544 5.407495 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539524 16 C 5.548920 4.139332 4.254445 12.994398 2.566520 17 C 5.484112 3.630271 4.466478 12.256880 2.548566 18 C 1.377986 6.117522 7.906384 6.863402 4.428453 19 C 6.873154 5.025509 4.697245 14.280864 3.858740 20 C 6.819294 4.602648 4.890932 13.600081 3.841631 21 C 6.177423 2.211266 1.325403 12.734967 3.512926 22 C 2.318892 6.444844 7.937065 7.764893 4.747996 23 C 7.395714 5.194964 4.979746 14.531268 4.325160 24 C 2.452716 6.938480 8.890795 5.399652 5.567639 25 C 6.594108 1.327919 1.355651 12.343816 4.069052 26 C 3.742678 7.995495 9.863133 4.835584 6.807085 27 C 2.837544 6.984248 9.107198 4.835921 5.722692 28 C 4.879112 8.940677 10.899374 3.515398 7.935416 29 C 4.222036 8.044962 10.217625 3.514480 7.023152 30 C 5.079138 8.970444 11.070260 2.592837 8.037837 31 C 6.469269 10.143874 12.274001 1.169500 9.363642 32 H 3.324364 4.945841 5.917039 10.938224 2.137560 33 H 3.112780 2.718785 4.223297 9.657503 2.161856 34 H 4.067214 3.309088 3.924178 11.201935 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183473 6.417010 7.837760 10.016462 3.494632 38 H 3.848571 2.036439 4.123123 9.902048 1.933723 39 H 5.242483 3.558759 4.831006 11.546995 2.716234 40 H 7.614924 5.836486 5.196890 15.126218 4.719978 41 H 7.550326 5.200334 5.515135 13.995555 4.713482 42 H 6.480816 3.238618 2.156113 13.287100 3.897775 43 H 3.361954 7.264598 8.658623 7.724108 5.755685 44 H 7.321809 2.102270 2.148542 12.604391 4.910120 45 H 4.100917 8.244676 9.945066 5.638847 7.038271 46 H 2.461207 6.384400 8.546417 5.654465 5.008882 47 H 5.844826 9.812644 11.704486 3.497562 8.886341 48 H 4.853919 8.325634 10.558210 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501471 2.900507 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820734 4.502998 17 C 3.561828 3.647654 1.396627 3.591321 4.895401 18 C 3.667875 4.465576 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841406 5.842427 20 C 4.741512 4.805279 2.441113 4.652860 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164145 6.528370 24 C 4.932483 5.641994 7.050092 5.295494 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180433 26 C 6.160035 6.687946 8.310173 6.611824 4.721850 27 C 5.227209 6.046802 7.132302 5.283693 4.131877 28 C 7.355722 7.865972 9.434868 7.672178 5.972264 29 C 6.590918 7.326698 8.411080 6.556641 5.516104 30 C 7.549432 8.155155 9.488343 7.656320 6.313021 31 C 8.920860 9.493139 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642852 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182991 3.501936 1.090991 2.748682 36 H 2.167793 4.228175 2.671510 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172945 5.056530 3.427959 5.628666 6.493765 41 H 5.621732 5.718035 3.426279 5.354586 7.007307 42 H 4.941455 2.866094 3.708907 6.203341 5.552554 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337518 6.752511 8.532475 6.954345 4.842800 46 H 4.582425 5.548934 6.333402 4.472187 3.733567 47 H 8.292701 8.715857 10.397187 8.668041 6.866040 48 H 7.061069 7.838651 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656723 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126868 6.925430 4.114315 4.741018 22 C 6.649688 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463873 9.287801 9.147639 25 C 4.567564 4.128007 7.414800 5.156952 4.759503 26 C 9.124058 9.107344 2.503344 10.490289 10.477611 27 C 8.196842 7.623735 2.482315 9.483277 8.981924 28 C 10.336197 10.121194 3.772431 11.691627 11.500088 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993445 4.270586 11.838559 11.359681 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861448 4.307438 4.003972 4.835606 33 H 4.134301 4.466943 3.700094 5.457682 5.718975 34 H 2.952151 4.199187 4.727611 4.237008 5.201400 35 H 4.537551 3.777310 4.084654 5.553792 4.932710 36 H 3.347200 2.967316 5.334160 4.130798 3.813588 37 H 4.554960 4.597897 4.284788 5.519394 5.551186 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082752 3.412961 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308336 4.620370 7.162568 3.951297 5.120878 43 H 7.562879 8.271687 2.221480 8.916122 9.540055 44 H 5.448912 4.657664 8.147960 5.913765 5.172896 45 H 9.206973 9.459184 2.733606 10.582725 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131650 4.647485 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831138 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029082 2.531775 9.800465 0.000000 25 C 2.088064 7.664243 5.218762 8.242289 0.000000 26 C 8.987821 3.009792 11.079724 1.404609 9.261128 27 C 8.383470 3.777861 9.803430 1.404076 8.288673 28 C 10.113497 4.392486 12.197026 2.426404 10.192419 29 C 9.578548 4.954244 11.045010 2.426765 9.313697 30 C 10.390698 5.209824 12.190146 2.806816 10.223972 31 C 11.664526 6.608725 13.464016 4.230153 11.363381 32 H 4.769427 4.220665 4.865479 5.680620 5.927856 33 H 3.261330 3.777205 6.106376 4.773149 3.893322 34 H 2.650005 4.435853 5.188561 6.038410 4.135338 35 H 6.311346 4.899525 5.688375 4.867001 6.504529 36 H 5.949462 5.809682 4.298327 6.363785 6.447316 37 H 6.865268 4.714138 5.933337 5.295422 7.529870 38 H 3.739829 5.586819 5.063216 5.681225 3.226183 39 H 4.610773 7.203548 3.373312 7.386088 4.187152 40 H 4.582141 8.530577 2.162912 10.014826 5.867919 41 H 5.564914 9.384276 2.144976 9.807315 5.253717 42 H 1.081380 6.874138 4.810134 8.374903 3.149133 43 H 7.545661 1.080707 9.799138 2.937994 8.440740 44 H 3.132634 8.506043 5.764050 8.849782 1.081015 45 H 8.994377 2.702509 11.292807 2.164357 9.474309 46 H 7.865903 4.051424 8.926238 2.148217 7.687783 47 H 10.908151 5.048811 13.172237 3.409707 11.036662 48 H 10.015830 5.899597 11.226528 3.410439 9.561471 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747591 5.238241 6.895617 6.475919 7.220493 34 H 6.981246 6.634793 8.246187 7.954530 8.686305 35 H 6.245106 4.596584 7.173438 5.787745 6.985436 36 H 7.692486 6.284878 8.739829 7.524401 8.674142 37 H 6.527786 5.374376 7.590612 6.620111 7.638413 38 H 6.928007 5.496705 7.831925 6.593301 7.692802 39 H 8.741985 7.057266 9.649950 8.147046 9.392514 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164352 9.507800 12.112845 10.597626 11.862491 42 H 9.276987 8.868897 10.477775 10.117378 10.870161 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867764 8.765269 10.700642 9.688524 10.625075 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546906 3.311179 0.000000 34 H 10.062381 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288058 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512855 1.773165 37 H 8.929242 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312315 4.500840 4.652592 3.455865 40 H 14.000799 4.537017 6.138519 4.707662 6.436892 41 H 13.012951 5.811265 6.567304 6.204105 5.484947 42 H 12.187941 4.674234 3.655900 2.544524 6.692995 43 H 6.607646 5.156944 4.585015 5.190719 5.964662 44 H 11.681916 6.870207 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821922 6.887710 6.744693 46 H 4.593653 5.575169 4.868587 6.223840 3.671578 47 H 2.674519 8.946510 7.720996 9.032519 8.214597 48 H 2.673212 8.049073 7.047586 8.556572 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120038 4.649626 2.380132 0.000000 40 H 4.944096 6.182859 5.997402 4.953125 0.000000 41 H 4.480942 6.246827 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268852 4.181593 43 H 6.855972 5.696008 6.559569 8.254986 9.370024 44 H 7.140239 8.291999 3.748074 4.555455 6.653482 45 H 8.034873 6.819070 7.355566 9.204818 11.167887 46 H 5.409835 4.671602 4.716082 6.090211 9.581979 47 H 9.745262 8.545934 8.813006 10.686232 13.296652 48 H 7.740746 6.969868 6.781615 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523205 0.000000 44 H 5.464735 4.165596 9.284408 0.000000 45 H 11.571461 9.171467 2.215261 10.154322 0.000000 46 H 8.520657 8.399920 4.799604 8.141204 4.297877 47 H 13.147745 11.232118 4.669341 11.549312 2.454356 48 H 10.575815 10.630535 6.335601 9.838772 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679944374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2531 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3357 2800. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000385 -0.000004085 -0.000002117 2 9 -0.000000205 -0.000002990 -0.000002088 3 9 0.000000128 0.000001925 -0.000002427 4 8 0.000000085 0.000001978 0.000000777 5 7 -0.000000291 -0.000001431 0.000002960 6 7 -0.000000168 -0.000000296 -0.000001075 7 7 -0.000000279 -0.000000020 0.000004474 8 7 -0.000000547 -0.000001520 0.000005113 9 7 0.000000190 0.000003311 0.000002349 10 6 -0.000000103 0.000000017 -0.000000222 11 6 0.000000145 -0.000000473 -0.000002218 12 6 -0.000000205 -0.000001797 0.000001289 13 6 -0.000000026 0.000000540 -0.000000905 14 6 0.000000291 0.000001483 -0.000003757 15 6 -0.000000055 -0.000001414 -0.000001949 16 6 0.000000166 -0.000000915 -0.000001746 17 6 0.000000375 0.000002585 -0.000000371 18 6 0.000000079 -0.000001405 -0.000001020 19 6 0.000000071 -0.000000585 -0.000002121 20 6 0.000000362 0.000003124 -0.000001144 21 6 -0.000000113 -0.000002854 0.000003477 22 6 -0.000000240 -0.000003700 -0.000001206 23 6 0.000000243 0.000001512 -0.000001894 24 6 -0.000000003 -0.000000482 -0.000000207 25 6 -0.000000007 0.000000055 0.000005418 26 6 -0.000000298 -0.000001744 0.000000191 27 6 0.000000130 0.000001708 0.000000217 28 6 -0.000000143 -0.000000777 0.000001066 29 6 0.000000023 0.000002680 0.000000673 30 6 0.000000009 0.000001469 0.000001114 31 6 0.000000391 0.000002528 0.000001718 32 1 0.000000016 -0.000001728 -0.000003210 33 1 -0.000000335 -0.000001969 0.000001962 34 1 -0.000000296 -0.000003362 0.000000472 35 1 0.000000341 0.000002702 -0.000002967 36 1 0.000000371 0.000002087 -0.000004172 37 1 0.000000299 0.000001056 -0.000005280 38 1 0.000000136 0.000001845 0.000002133 39 1 0.000000293 0.000003800 0.000000082 40 1 -0.000000064 -0.000001817 -0.000002839 41 1 0.000000433 0.000004695 -0.000000848 42 1 -0.000000494 -0.000004018 0.000002635 43 1 -0.000000338 -0.000004952 -0.000001020 44 1 -0.000000194 0.000001259 0.000006732 45 1 -0.000000292 -0.000003434 0.000000015 46 1 0.000000279 0.000002671 -0.000000202 47 1 -0.000000145 -0.000001694 0.000001201 48 1 0.000000371 0.000004432 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 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 19 31 DE= 2.09D-11 DEPred=-1.60D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00333 0.00512 0.00544 Eigenvalues --- 0.00728 0.00984 0.01360 0.01379 0.01523 Eigenvalues --- 0.01651 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02366 Eigenvalues --- 0.02403 0.02466 0.02803 0.03633 0.03880 Eigenvalues --- 0.04823 0.04991 0.05151 0.05454 0.05628 Eigenvalues --- 0.05669 0.05870 0.05933 0.06616 0.06894 Eigenvalues --- 0.07647 0.08074 0.08363 0.09244 0.12801 Eigenvalues --- 0.14401 0.15358 0.15816 0.15976 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16008 0.16012 Eigenvalues --- 0.16024 0.16053 0.16107 0.16377 0.17243 Eigenvalues --- 0.17933 0.19087 0.19248 0.21086 0.22027 Eigenvalues --- 0.22502 0.22866 0.23168 0.23603 0.23860 Eigenvalues --- 0.24096 0.24410 0.24565 0.24845 0.24969 Eigenvalues --- 0.25057 0.25387 0.26045 0.26250 0.27165 Eigenvalues --- 0.27557 0.28514 0.29060 0.30373 0.31496 Eigenvalues --- 0.32182 0.32845 0.33373 0.33486 0.34399 Eigenvalues --- 0.34440 0.34544 0.34592 0.34861 0.35285 Eigenvalues --- 0.35317 0.35375 0.35404 0.35535 0.35637 Eigenvalues --- 0.35689 0.35757 0.35848 0.35974 0.36201 Eigenvalues --- 0.36760 0.39847 0.41517 0.41957 0.42324 Eigenvalues --- 0.42765 0.43205 0.44751 0.45218 0.45992 Eigenvalues --- 0.46443 0.46662 0.46885 0.47148 0.47432 Eigenvalues --- 0.47904 0.48030 0.48572 0.50256 0.51323 Eigenvalues --- 0.52192 0.52994 0.54389 0.55168 0.59100 Eigenvalues --- 0.62851 0.64670 1.22047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.69547033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42391157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86438 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 0.00000 0.00000 0.00000 0.00000 1.04833 D12 3.10296 0.00000 0.00000 0.00000 0.00000 3.10297 D13 1.91580 -0.00000 0.00000 0.00000 0.00000 1.91580 D14 -2.28177 -0.00000 0.00000 0.00000 0.00000 -2.28177 D15 -0.22713 0.00000 0.00000 0.00000 0.00000 -0.22713 D16 -0.02262 -0.00000 0.00000 -0.00000 -0.00000 -0.02262 D17 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12914 D18 -2.99080 -0.00000 0.00000 -0.00000 -0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 -0.00000 -0.00000 0.16096 D20 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D21 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D22 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D23 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D25 3.12841 -0.00000 0.00000 -0.00000 -0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00000 0.00000 0.01823 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95120 -0.00000 0.00000 -0.00000 -0.00000 -0.95120 D31 1.21843 -0.00000 0.00000 -0.00000 -0.00000 1.21842 D32 -3.01937 -0.00000 0.00000 -0.00000 -0.00000 -3.01937 D33 -3.01061 0.00000 0.00000 -0.00000 -0.00000 -3.01061 D34 -0.84099 -0.00000 0.00000 -0.00000 -0.00000 -0.84099 D35 1.20440 0.00000 0.00000 -0.00000 -0.00000 1.20440 D36 1.14534 -0.00000 0.00000 -0.00000 -0.00000 1.14534 D37 -2.96822 -0.00000 0.00000 -0.00000 -0.00000 -2.96823 D38 -0.92283 0.00000 0.00000 -0.00000 -0.00000 -0.92284 D39 1.28106 -0.00000 0.00000 0.00000 0.00000 1.28106 D40 -0.80557 0.00000 0.00000 0.00000 0.00000 -0.80557 D41 -2.90722 -0.00000 0.00000 0.00000 0.00000 -2.90722 D42 -2.96381 -0.00000 0.00000 0.00000 0.00000 -2.96381 D43 1.23274 0.00000 0.00000 0.00000 0.00000 1.23275 D44 -0.86891 -0.00000 0.00000 0.00000 0.00000 -0.86891 D45 -0.84443 0.00000 0.00000 0.00000 0.00000 -0.84443 D46 -2.93106 0.00000 0.00000 0.00000 0.00000 -2.93106 D47 1.25047 -0.00000 0.00000 0.00000 0.00000 1.25048 D48 -3.05532 0.00000 0.00000 0.00000 0.00000 -3.05532 D49 0.07511 0.00000 0.00000 0.00000 0.00000 0.07511 D50 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D51 -1.97931 0.00000 0.00000 0.00000 0.00000 -1.97931 D52 -0.95019 -0.00000 0.00000 0.00000 0.00000 -0.95019 D53 2.18023 -0.00000 0.00000 0.00000 0.00000 2.18023 D54 1.11698 0.00000 0.00000 -0.00000 -0.00000 1.11698 D55 -0.98176 0.00000 0.00000 -0.00000 -0.00000 -0.98176 D56 -3.07463 0.00000 0.00000 -0.00000 -0.00000 -3.07463 D57 -1.06844 -0.00000 0.00000 -0.00000 -0.00000 -1.06844 D58 3.11600 -0.00000 0.00000 -0.00000 -0.00000 3.11600 D59 1.02313 -0.00000 0.00000 -0.00000 -0.00000 1.02313 D60 -3.13247 0.00000 0.00000 -0.00000 -0.00000 -3.13247 D61 1.05198 0.00000 0.00000 -0.00000 -0.00000 1.05198 D62 -1.04090 0.00000 0.00000 -0.00000 -0.00000 -1.04090 D63 1.78015 0.00000 0.00000 -0.00000 -0.00000 1.78015 D64 -1.35703 0.00000 0.00000 -0.00000 -0.00000 -1.35703 D65 -2.32873 0.00000 0.00000 -0.00000 -0.00000 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-0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.345460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762189 -1.455628 2.590383 2 9 0 -3.561668 -1.047581 1.718909 3 9 0 -6.947794 -0.992666 -1.521990 4 8 0 -0.807759 0.398530 -1.194509 5 7 0 -2.257178 1.996786 0.867206 6 7 0 1.600884 -1.023177 0.196058 7 7 0 -2.030863 2.790811 -0.214902 8 7 0 -3.938699 3.410091 0.846407 9 7 0 8.794535 0.586764 -1.735850 10 6 0 -1.523914 -0.145689 -0.105717 11 6 0 -0.842178 -1.500838 0.250648 12 6 0 -1.428441 0.829436 1.090161 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970277 15 6 0 0.517466 -1.308912 0.858057 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121274 20 6 0 -4.765940 -0.361745 -2.155281 21 6 0 -3.400450 2.371649 1.469803 22 6 0 2.418391 -1.093079 2.364941 23 6 0 -5.660446 -0.795985 -1.188874 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068678 3.618146 -0.172203 26 6 0 5.138370 -0.425964 1.262437 27 6 0 4.132249 -0.415487 -0.932905 28 6 0 6.369735 -0.127334 0.707189 29 6 0 5.359253 -0.116865 -1.500659 30 6 0 6.491203 0.029705 -0.683636 31 6 0 7.755721 0.335790 -1.260867 32 1 0 -1.480741 -1.969849 1.007719 33 1 0 -0.388574 1.150086 1.200265 34 1 0 -1.755649 0.368898 2.023101 35 1 0 -0.120342 -1.965570 -1.733710 36 1 0 -1.752280 -2.572954 -1.399082 37 1 0 -0.343099 -3.381671 -0.694404 38 1 0 -1.067925 1.334592 -1.263356 39 1 0 -2.718017 0.172072 -2.524616 40 1 0 -5.975991 -1.370747 0.872259 41 1 0 -5.105986 -0.185767 -3.169059 42 1 0 -3.784174 1.870325 2.347762 43 1 0 3.092614 -1.056653 3.208756 44 1 0 -3.189266 4.403715 -0.904961 45 1 0 5.064151 -0.542776 2.339072 46 1 0 3.254119 -0.529260 -1.559050 47 1 0 7.242934 -0.013660 1.340669 48 1 0 5.451396 0.004607 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899498 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945226 7 N 5.805429 4.562482 6.340298 2.859829 1.361122 8 N 6.986774 4.557877 5.835085 4.799753 2.196674 9 N 9.349131 12.933762 15.822808 9.619383 11.441347 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115642 6.372018 2.818555 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291714 9.970759 4.342599 5.732924 19 C 6.533214 2.340368 2.347532 4.869817 4.340260 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432081 5.731761 4.208778 1.345629 22 C 1.710343 6.015026 10.141190 5.030172 5.800985 23 C 7.481187 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679561 11.131350 5.174379 6.776874 25 C 6.931855 5.058493 6.174873 4.064824 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792307 27 C 4.985254 8.162599 11.110694 5.013456 7.062878 28 C 6.062621 10.025129 13.530507 7.443750 8.886008 29 C 6.297770 9.529674 12.338188 6.196079 8.251323 30 C 6.763654 10.391967 13.503878 7.326109 9.099928 31 C 8.182347 11.784570 14.765715 8.563967 10.370427 32 H 2.792845 2.384665 6.102702 3.303322 4.044353 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899671 2.520367 5.199144 36 H 4.846319 3.914399 5.431922 3.124690 5.125769 37 H 3.964988 4.650940 7.072074 3.841345 5.918625 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878970 40 H 6.954295 2.578799 2.611470 5.840590 5.016958 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993182 5.760224 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059638 6.589888 44 H 7.884372 6.061353 6.605163 4.668717 3.130922 45 H 4.404922 8.662805 12.625253 6.917483 7.887815 46 H 4.928049 7.580807 10.212500 4.182408 6.530086 47 H 6.755821 10.860547 14.509652 8.450484 9.722046 48 H 7.127429 10.038850 12.483706 6.421639 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620551 11.151697 13.295656 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609168 1.545997 13 C 4.680553 3.328952 4.134772 11.886605 1.529507 14 C 2.976543 5.407493 6.876425 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484110 3.630268 4.466477 12.256876 2.548566 18 C 1.377986 6.117526 7.906390 6.863403 4.428454 19 C 6.873154 5.025505 4.697242 14.280864 3.858739 20 C 6.819291 4.602644 4.890931 13.600076 3.841631 21 C 6.177428 2.211266 1.325404 12.734979 3.512925 22 C 2.318892 6.444847 7.937070 7.764893 4.747996 23 C 7.395713 5.194959 4.979744 14.531265 4.325160 24 C 2.452716 6.938487 8.890804 5.399653 5.567641 25 C 6.594112 1.327918 1.355652 12.343828 4.069051 26 C 3.742678 7.995503 9.863143 4.835585 6.807087 27 C 2.837544 6.984256 9.107206 4.835921 5.722693 28 C 4.879112 8.940687 10.899385 3.515398 7.935418 29 C 4.222036 8.044971 10.217634 3.514480 7.023153 30 C 5.079138 8.970453 11.070272 2.592837 8.037839 31 C 6.469269 10.143885 12.274013 1.169500 9.363644 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112787 2.718785 4.223296 9.657514 2.161856 34 H 4.067219 3.309088 3.924177 11.201944 2.202354 35 H 2.752222 5.346029 7.080578 9.273049 2.816442 36 H 4.023678 5.499988 6.754219 11.015105 2.759811 37 H 3.183471 6.417009 7.837759 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933724 39 H 5.242479 3.558757 4.831007 11.546990 2.716234 40 H 7.614925 5.836481 5.196886 15.126219 4.719977 41 H 7.550322 5.200330 5.515135 13.995548 4.713481 42 H 6.480820 3.238618 2.156113 13.287112 3.897774 43 H 3.361954 7.264602 8.658629 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604403 4.910119 45 H 4.100916 8.244684 9.945075 5.638848 7.038272 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812653 11.704498 3.497562 8.886343 48 H 4.853919 8.325643 10.558219 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900510 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406133 5.982987 5.410253 22 C 3.907405 4.485448 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598224 3.472873 4.017938 6.504863 6.180434 26 C 6.160035 6.687953 8.310174 6.611822 4.721850 27 C 5.227209 6.046809 7.132301 5.283691 4.131877 28 C 7.355722 7.865979 9.434868 7.672176 5.972264 29 C 6.590918 7.326706 8.411080 6.556639 5.516105 30 C 7.549432 8.155163 9.488343 7.656318 6.313022 31 C 8.920861 9.493148 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186693 2.642855 34 H 2.733484 1.090659 2.893960 4.204462 3.056048 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769318 3.741920 39 H 3.744261 3.893808 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628662 6.493767 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813132 7.234718 7.034359 45 H 6.337517 6.752518 8.532476 6.954343 4.842800 46 H 4.582425 5.548941 6.333401 4.472186 3.733568 47 H 8.292700 8.715865 10.397188 8.668040 6.866040 48 H 7.061069 7.838658 8.701080 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126868 6.925436 4.114313 4.741017 22 C 6.649692 7.239832 1.376705 8.011070 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567560 4.128005 7.414804 5.156948 4.759500 26 C 9.124061 9.107342 2.503343 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336200 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793261 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359677 31 C 11.874155 11.218449 5.693912 13.172234 12.572929 32 H 2.772187 3.861450 4.307438 4.003974 4.835608 33 H 4.134300 4.466943 3.700102 5.457682 5.718974 34 H 2.952151 4.199188 4.727618 4.237008 5.201401 35 H 4.537547 3.777305 4.084653 5.553787 4.932703 36 H 3.347195 2.967314 5.334159 4.130792 3.813584 37 H 4.554958 4.597895 4.284786 5.519392 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162575 3.951296 5.120879 43 H 7.562884 8.271686 2.221480 8.916127 9.540056 44 H 5.448908 4.657661 8.147964 5.913760 5.172893 45 H 9.206976 9.459183 2.733606 10.582728 10.810304 46 H 7.470490 6.707301 2.674824 8.704695 8.043936 47 H 11.248158 11.131648 4.647485 12.615484 12.512229 48 H 9.895995 8.927107 4.628948 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712754 8.830939 0.000000 24 C 8.029090 2.531775 9.800464 0.000000 25 C 2.088064 7.664247 5.218758 8.242296 0.000000 26 C 8.987830 3.009791 11.079723 1.404609 9.261137 27 C 8.383478 3.777861 9.803427 1.404076 8.288680 28 C 10.113507 4.392486 12.197025 2.426404 10.192429 29 C 9.578557 4.954244 11.045007 2.426765 9.313706 30 C 10.390708 5.209824 12.190144 2.806816 10.223982 31 C 11.664538 6.608725 13.464013 4.230153 11.363392 32 H 4.769425 4.220665 4.865482 5.680619 5.927854 33 H 3.261329 3.777209 6.106375 4.773158 3.893321 34 H 2.650004 4.435859 5.188562 6.038417 4.135338 35 H 6.311345 4.899525 5.688368 4.867000 6.504528 36 H 5.949460 5.809682 4.298322 6.363783 6.447314 37 H 6.865267 4.714136 5.933334 5.295418 7.529868 38 H 3.739829 5.586817 5.063216 5.681225 3.226182 39 H 4.610774 7.203545 3.373312 7.386083 4.187151 40 H 4.582139 8.530583 2.162912 10.014828 5.867915 41 H 5.564914 9.384275 2.144977 9.807311 5.253715 42 H 1.081380 6.874145 4.810135 8.374911 3.149133 43 H 7.545668 1.080707 9.799141 2.937994 8.440744 44 H 3.132634 8.506046 5.764045 8.849789 1.081015 45 H 8.994386 2.702508 11.292808 2.164357 9.474317 46 H 7.865909 4.051424 8.926234 2.148217 7.687789 47 H 10.908162 5.048811 13.172237 3.409707 11.036672 48 H 10.015839 5.899597 11.226524 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747600 5.238251 6.895627 6.475930 7.220503 34 H 6.981254 6.634800 8.246196 7.954538 8.686314 35 H 6.245105 4.596584 7.173438 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374372 7.590608 6.620107 7.638409 38 H 6.928006 5.496706 7.831926 6.593303 7.692803 39 H 8.741981 7.057260 9.649946 8.147040 9.392508 40 H 11.161266 10.312500 12.409282 11.648635 12.641717 41 H 11.164348 9.507794 12.112840 10.597619 11.862485 42 H 9.276997 8.868905 10.477786 10.117387 10.870172 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765277 10.700651 9.688533 10.625085 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546917 3.311178 0.000000 34 H 10.062391 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288062 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912094 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465576 39 H 10.550975 4.312316 4.500840 4.652593 3.455859 40 H 14.000800 4.537019 6.138519 4.707662 6.436887 41 H 13.012945 5.811267 6.567303 6.204106 5.484940 42 H 12.187953 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585019 5.190726 5.964662 44 H 11.681927 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821930 6.887718 6.744692 46 H 4.593653 5.575169 4.868597 6.223847 3.671577 47 H 2.674519 8.946510 7.721005 9.032528 8.214596 48 H 2.673212 8.049073 7.047597 8.556580 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805436 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944090 6.182857 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268854 4.181592 43 H 6.855971 5.696007 6.559567 8.254984 9.370030 44 H 7.140238 8.291998 3.748074 4.555454 6.653477 45 H 8.034871 6.819066 7.355566 9.204814 11.167892 46 H 5.409834 4.671599 4.716084 6.090205 9.581978 47 H 9.745260 8.545930 8.813007 10.686228 13.296656 48 H 7.740745 6.969864 6.781617 8.171284 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523213 0.000000 44 H 5.464732 4.165596 9.284412 0.000000 45 H 11.571458 9.171477 2.215261 10.154330 0.000000 46 H 8.520650 8.399927 4.799604 8.141210 4.297877 47 H 13.147740 11.232130 4.669340 11.549322 2.454356 48 H 10.575806 10.630543 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679868432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2279 1730. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004150 -0.000002064 2 9 -0.000000196 -0.000003007 -0.000001986 3 9 0.000000270 0.000001950 -0.000002378 4 8 0.000000140 0.000001760 0.000000663 5 7 -0.000000310 -0.000001579 0.000003081 6 7 0.000000039 -0.000000247 -0.000001223 7 7 -0.000000168 0.000000278 0.000004387 8 7 -0.000000322 -0.000001632 0.000005034 9 7 0.000000316 0.000003335 0.000002302 10 6 0.000000048 0.000000055 -0.000000316 11 6 0.000000090 -0.000000466 -0.000002313 12 6 -0.000000220 -0.000001887 0.000001323 13 6 0.000000071 0.000000544 -0.000000892 14 6 0.000000276 0.000001453 -0.000003785 15 6 -0.000000091 -0.000001347 -0.000001802 16 6 0.000000006 -0.000000995 -0.000001654 17 6 0.000000228 0.000002593 -0.000000583 18 6 0.000000034 -0.000001509 -0.000000866 19 6 0.000000010 -0.000000575 -0.000002201 20 6 0.000000340 0.000003103 -0.000001067 21 6 -0.000000344 -0.000002600 0.000003514 22 6 -0.000000289 -0.000003610 -0.000001240 23 6 0.000000217 0.000001506 -0.000001919 24 6 -0.000000011 -0.000000498 -0.000000221 25 6 -0.000000249 0.000000061 0.000005466 26 6 -0.000000299 -0.000001735 0.000000172 27 6 0.000000188 0.000001722 0.000000210 28 6 -0.000000102 -0.000000761 0.000000986 29 6 0.000000115 0.000002693 0.000000729 30 6 0.000000154 0.000001504 0.000001032 31 6 -0.000000044 0.000002433 0.000001896 32 1 -0.000000035 -0.000001730 -0.000003183 33 1 -0.000000234 -0.000001982 0.000001963 34 1 -0.000000323 -0.000003368 0.000000528 35 1 0.000000364 0.000002733 -0.000002978 36 1 0.000000352 0.000002081 -0.000004175 37 1 0.000000308 0.000001056 -0.000005266 38 1 0.000000067 0.000001905 0.000002175 39 1 0.000000340 0.000003827 0.000000067 40 1 -0.000000048 -0.000001810 -0.000002849 41 1 0.000000447 0.000004693 -0.000000829 42 1 -0.000000458 -0.000004008 0.000002626 43 1 -0.000000408 -0.000004946 -0.000001084 44 1 -0.000000167 0.000001183 0.000006775 45 1 -0.000000281 -0.000003429 0.000000013 46 1 0.000000262 0.000002670 -0.000000211 47 1 -0.000000175 -0.000001698 0.000001174 48 1 0.000000372 0.000004431 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000025 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 19 32 DE= 5.46D-12 DEPred=-1.35D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00335 0.00511 0.00547 Eigenvalues --- 0.00725 0.00984 0.01360 0.01379 0.01523 Eigenvalues --- 0.01649 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02362 Eigenvalues --- 0.02404 0.02466 0.02803 0.03656 0.03880 Eigenvalues --- 0.04832 0.04993 0.05149 0.05450 0.05629 Eigenvalues --- 0.05670 0.05902 0.05980 0.06602 0.06884 Eigenvalues --- 0.07647 0.08078 0.08365 0.09245 0.12797 Eigenvalues --- 0.14400 0.15349 0.15820 0.15975 0.15997 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16012 Eigenvalues --- 0.16025 0.16053 0.16110 0.16387 0.17245 Eigenvalues --- 0.17939 0.19085 0.19246 0.21084 0.22028 Eigenvalues --- 0.22501 0.22859 0.23152 0.23589 0.23852 Eigenvalues --- 0.24100 0.24413 0.24577 0.24853 0.24972 Eigenvalues --- 0.25059 0.25386 0.26046 0.26252 0.27173 Eigenvalues --- 0.27541 0.28522 0.29038 0.30375 0.31542 Eigenvalues --- 0.32167 0.32812 0.33360 0.33514 0.34400 Eigenvalues --- 0.34437 0.34543 0.34591 0.34862 0.35283 Eigenvalues --- 0.35317 0.35377 0.35403 0.35536 0.35637 Eigenvalues --- 0.35689 0.35761 0.35846 0.35978 0.36178 Eigenvalues --- 0.36765 0.39915 0.41482 0.41969 0.42321 Eigenvalues --- 0.42773 0.43218 0.44744 0.45225 0.45991 Eigenvalues --- 0.46391 0.46660 0.46881 0.47143 0.47432 Eigenvalues --- 0.47915 0.48027 0.48567 0.50228 0.51318 Eigenvalues --- 0.52191 0.52993 0.54393 0.55170 0.59119 Eigenvalues --- 0.62862 0.64732 1.21979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.85369479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42256018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.691357D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807760 0.398527 -1.194514 5 7 0 -2.257174 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030859 2.790811 -0.214905 8 7 0 -3.938693 3.410094 0.846407 9 7 0 8.794534 0.586770 -1.735845 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517465 -1.308914 0.858054 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690350 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400445 2.371652 1.469802 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660449 -0.795984 -1.188870 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618148 -0.172204 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127331 0.707192 29 6 0 5.359252 -0.116863 -1.500657 30 6 0 6.491202 0.029708 -0.683633 31 6 0 7.755720 0.335795 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150083 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965572 -1.733713 36 1 0 -1.752280 -2.572955 -1.399086 37 1 0 -0.343100 -3.381673 -0.694407 38 1 0 -1.067926 1.334588 -1.263361 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872265 41 1 0 -5.105991 -0.185767 -3.169055 42 1 0 -3.784168 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189260 4.403717 -0.904962 45 1 0 5.064148 -0.542775 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242931 -0.013656 1.340672 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984278 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562485 6.340302 2.859830 1.361122 8 N 6.986773 4.557881 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619383 11.441340 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115644 6.372020 2.818553 5.004337 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291710 9.970759 4.342601 5.732920 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858939 24 C 3.975540 7.679558 11.131351 5.174380 6.776869 25 C 6.931855 5.058496 6.174877 4.064825 2.089907 26 C 4.687709 8.734149 12.415697 6.486358 7.792301 27 C 4.985254 8.162597 11.110696 5.013457 7.062873 28 C 6.062620 10.025125 13.530508 7.443751 8.886001 29 C 6.297770 9.529671 12.338191 6.196079 8.251317 30 C 6.763654 10.391964 13.503880 7.326110 9.099922 31 C 8.182347 11.784566 14.765717 8.563968 10.370420 32 H 2.792844 2.384664 6.102701 3.303322 4.044355 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199145 36 H 4.846318 3.914402 5.431925 3.124687 5.125771 37 H 3.964988 4.650941 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589885 44 H 7.884373 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887809 46 H 4.928049 7.580805 10.212503 4.182409 6.530082 47 H 6.755821 10.860542 14.509653 8.450485 9.722040 48 H 7.127429 10.038849 12.483710 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620550 11.151690 13.295648 0.000000 10 C 3.259664 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328955 4.134774 11.886606 1.529507 14 C 2.976544 5.407495 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539524 16 C 5.548920 4.139331 4.254445 12.994398 2.566520 17 C 5.484111 3.630271 4.466479 12.256879 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025508 4.697245 14.280864 3.858740 20 C 6.819293 4.602647 4.890934 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734971 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395713 5.194963 4.979748 14.531267 4.325160 24 C 2.452716 6.938482 8.890798 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343820 4.069052 26 C 3.742678 7.995498 9.863135 4.835585 6.807086 27 C 2.837544 6.984251 9.107201 4.835921 5.722692 28 C 4.879112 8.940681 10.899377 3.515398 7.935417 29 C 4.222036 8.044966 10.217628 3.514480 7.023152 30 C 5.079138 8.970447 11.070264 2.592837 8.037838 31 C 6.469269 10.143878 12.274005 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016461 3.494632 38 H 3.848571 2.036440 4.123124 9.902049 1.933723 39 H 5.242482 3.558759 4.831008 11.546994 2.716234 40 H 7.614924 5.836485 5.196891 15.126218 4.719978 41 H 7.550324 5.200333 5.515137 13.995553 4.713481 42 H 6.480817 3.238618 2.156113 13.287103 3.897775 43 H 3.361954 7.264599 8.658625 7.724108 5.755685 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100916 8.244679 9.945068 5.638848 7.038271 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812647 11.704490 3.497562 8.886342 48 H 4.853919 8.325638 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411080 6.556640 5.516104 30 C 7.549432 8.155158 9.488343 7.656319 6.313021 31 C 8.920861 9.493142 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642853 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838653 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925432 4.114316 4.741019 22 C 6.649689 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128007 7.414801 5.156952 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347199 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597896 4.284787 5.519394 5.551185 38 H 3.973645 2.853028 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162570 3.951298 5.120879 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448911 4.657664 8.147961 5.913765 5.172897 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615482 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242291 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383472 3.777860 9.803429 1.404076 8.288676 28 C 10.113500 4.392485 12.197026 2.426404 10.192422 29 C 9.578550 4.954243 11.045009 2.426765 9.313700 30 C 10.390701 5.209824 12.190146 2.806816 10.223975 31 C 11.664530 6.608725 13.464015 4.230153 11.363385 32 H 4.769426 4.220665 4.865480 5.680619 5.927856 33 H 3.261329 3.777206 6.106376 4.773152 3.893322 34 H 2.650004 4.435855 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298325 6.363784 6.447316 37 H 6.865268 4.714137 5.933336 5.295420 7.529870 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610774 7.203547 3.373312 7.386087 4.187153 40 H 4.582142 8.530579 2.162912 10.014827 5.867919 41 H 5.564915 9.384276 2.144977 9.807314 5.253718 42 H 1.081380 6.874140 4.810136 8.374905 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764050 8.849784 1.081015 45 H 8.994379 2.702508 11.292807 2.164357 9.474311 46 H 7.865905 4.051424 8.926237 2.148217 7.687785 47 H 10.908154 5.048811 13.172237 3.409707 11.036665 48 H 10.015833 5.899597 11.226527 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238244 6.895620 6.475923 7.220496 34 H 6.981248 6.634795 8.246190 7.954533 8.686308 35 H 6.245106 4.596585 7.173439 5.787745 6.985436 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374374 7.590610 6.620110 7.638411 38 H 6.928007 5.496706 7.831926 6.593302 7.692802 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161263 10.312500 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112843 10.597624 11.862489 42 H 9.276989 8.868899 10.477778 10.117381 10.870164 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765272 10.700645 9.688527 10.625079 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204105 5.484945 42 H 12.187945 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585016 5.190721 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887712 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.720999 9.032521 8.214597 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805434 0.000000 39 H 3.120039 4.649625 2.380132 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181594 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140240 8.292000 3.748074 4.555456 6.653482 45 H 8.034872 6.819068 7.355566 9.204817 11.167888 46 H 5.409835 4.671601 4.716083 6.090210 9.581978 47 H 9.745261 8.545932 8.813007 10.686231 13.296653 48 H 7.740746 6.969867 6.781616 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464736 4.165596 9.284409 0.000000 45 H 11.571460 9.171469 2.215260 10.154324 0.000000 46 H 8.520655 8.399922 4.799604 8.141206 4.297877 47 H 13.147743 11.232121 4.669340 11.549315 2.454356 48 H 10.575812 10.630538 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679689017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1271 576. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 -0.000004091 -0.000002046 2 9 -0.000000181 -0.000003007 -0.000002002 3 9 0.000000287 0.000001948 -0.000002378 4 8 0.000000138 0.000001864 0.000000723 5 7 -0.000000252 -0.000001626 0.000003131 6 7 0.000000057 -0.000000233 -0.000001219 7 7 -0.000000121 0.000000196 0.000004179 8 7 -0.000000254 -0.000001690 0.000005036 9 7 0.000000254 0.000003322 0.000002325 10 6 0.000000033 0.000000039 -0.000000285 11 6 0.000000095 -0.000000510 -0.000002311 12 6 -0.000000195 -0.000001892 0.000001274 13 6 0.000000106 0.000000577 -0.000000845 14 6 0.000000281 0.000001467 -0.000003780 15 6 -0.000000081 -0.000001396 -0.000001806 16 6 -0.000000040 -0.000000989 -0.000001619 17 6 0.000000204 0.000002606 -0.000000628 18 6 -0.000000013 -0.000001458 -0.000000876 19 6 0.000000025 -0.000000566 -0.000002229 20 6 0.000000306 0.000003090 -0.000001046 21 6 -0.000000479 -0.000002518 0.000003460 22 6 -0.000000260 -0.000003672 -0.000001274 23 6 0.000000221 0.000001515 -0.000001931 24 6 -0.000000035 -0.000000496 -0.000000196 25 6 -0.000000299 0.000000066 0.000005620 26 6 -0.000000306 -0.000001739 0.000000175 27 6 0.000000146 0.000001708 0.000000215 28 6 -0.000000116 -0.000000764 0.000001012 29 6 0.000000100 0.000002689 0.000000710 30 6 0.000000113 0.000001491 0.000001058 31 6 0.000000146 0.000002477 0.000001828 32 1 -0.000000037 -0.000001742 -0.000003165 33 1 -0.000000244 -0.000001954 0.000001954 34 1 -0.000000330 -0.000003391 0.000000539 35 1 0.000000361 0.000002729 -0.000002973 36 1 0.000000344 0.000002090 -0.000004174 37 1 0.000000304 0.000001057 -0.000005262 38 1 0.000000087 0.000001930 0.000002157 39 1 0.000000341 0.000003817 0.000000076 40 1 -0.000000042 -0.000001810 -0.000002849 41 1 0.000000453 0.000004693 -0.000000824 42 1 -0.000000456 -0.000004034 0.000002624 43 1 -0.000000401 -0.000004958 -0.000001072 44 1 -0.000000150 0.000001187 0.000006764 45 1 -0.000000279 -0.000003432 0.000000015 46 1 0.000000265 0.000002672 -0.000000213 47 1 -0.000000163 -0.000001697 0.000001178 48 1 0.000000375 0.000004433 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 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 19 33 Trust test= 0.00D+00 RLast= 9.12D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00333 0.00511 0.00548 Eigenvalues --- 0.00726 0.00984 0.01360 0.01379 0.01523 Eigenvalues --- 0.01649 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02361 Eigenvalues --- 0.02404 0.02466 0.02804 0.03647 0.03881 Eigenvalues --- 0.04827 0.04992 0.05144 0.05455 0.05629 Eigenvalues --- 0.05671 0.05907 0.06048 0.06623 0.06883 Eigenvalues --- 0.07652 0.08082 0.08365 0.09244 0.12799 Eigenvalues --- 0.14394 0.15347 0.15810 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16026 0.16052 0.16108 0.16388 0.17251 Eigenvalues --- 0.17930 0.19081 0.19245 0.21074 0.22027 Eigenvalues --- 0.22500 0.22853 0.23164 0.23611 0.23849 Eigenvalues --- 0.24108 0.24414 0.24585 0.24857 0.24974 Eigenvalues --- 0.25060 0.25390 0.26049 0.26252 0.27184 Eigenvalues --- 0.27541 0.28536 0.29074 0.30379 0.31535 Eigenvalues --- 0.32166 0.32797 0.33362 0.33512 0.34398 Eigenvalues --- 0.34438 0.34544 0.34594 0.34862 0.35290 Eigenvalues --- 0.35318 0.35378 0.35401 0.35536 0.35637 Eigenvalues --- 0.35690 0.35763 0.35848 0.35981 0.36170 Eigenvalues --- 0.36766 0.39873 0.41460 0.41965 0.42319 Eigenvalues --- 0.42784 0.43215 0.44726 0.45239 0.45993 Eigenvalues --- 0.46391 0.46655 0.46869 0.47153 0.47434 Eigenvalues --- 0.47924 0.48017 0.48561 0.50249 0.51389 Eigenvalues --- 0.52199 0.52994 0.54394 0.55164 0.59109 Eigenvalues --- 0.62850 0.64660 1.21935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.36110656D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42185391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.261083D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992664 -1.521984 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030862 2.790811 -0.214904 8 7 0 -3.938697 3.410091 0.846407 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068677 3.618146 -0.172204 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200262 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870325 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189265 4.403715 -0.904962 45 1 0 5.064149 -0.542773 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242932 -0.013656 1.340672 48 1 0 5.451398 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340299 2.859829 1.361122 8 N 6.986773 4.557878 5.835084 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115644 6.372020 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735891 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764659 3.432081 5.731760 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931855 5.058494 6.174872 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486357 7.792304 27 C 4.985254 8.162597 11.110696 5.013458 7.062876 28 C 6.062620 10.025125 13.530508 7.443751 8.886004 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125769 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198065 2.599265 4.766026 5.400988 42 H 5.638281 2.993182 5.760223 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605163 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917484 7.887811 46 H 4.928049 7.580806 10.212503 4.182411 6.530086 47 H 6.755821 10.860543 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134772 11.886606 1.529507 14 C 2.976544 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484111 3.630268 4.466476 12.256879 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428453 19 C 6.873154 5.025505 4.697241 14.280865 3.858740 20 C 6.819293 4.602644 4.890930 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512925 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194959 4.979744 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567640 25 C 6.594111 1.327919 1.355651 12.343826 4.069051 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515399 7.935417 29 C 4.222036 8.044970 10.217632 3.514481 7.023153 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752223 5.346029 7.080578 9.273050 2.816442 36 H 4.023679 5.499988 6.754219 11.015106 2.759811 37 H 3.183472 6.417009 7.837759 10.016460 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836482 5.196886 15.126219 4.719978 41 H 7.550324 5.200331 5.515134 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361953 7.264601 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910119 45 H 4.100916 8.244680 9.945070 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812650 11.704493 3.497562 8.886342 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866094 3.708906 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126868 6.925434 4.114313 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567561 4.128004 7.414804 5.156948 4.759499 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620370 7.162572 3.951295 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448908 4.657661 8.147964 5.913760 5.172892 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712754 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218758 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390705 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464015 4.230153 11.363390 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261330 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949460 5.809682 4.298324 6.363784 6.447314 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063216 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187151 40 H 4.582139 8.530580 2.162913 10.014827 5.867915 41 H 5.564913 9.384276 2.144976 9.807314 5.253715 42 H 1.081380 6.874142 4.810134 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764045 8.849788 1.081015 45 H 8.994381 2.702508 11.292806 2.164357 9.474313 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908157 5.048811 13.172237 3.409707 11.036669 48 H 10.015837 5.899597 11.226527 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981249 6.634797 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928007 5.496708 7.831926 6.593304 7.692804 39 H 8.741983 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276991 8.868902 10.477781 10.117384 10.870168 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765277 10.700649 9.688533 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550978 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204106 5.484944 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681926 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887713 6.744692 46 H 4.593653 5.575169 4.868595 6.223845 3.671578 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268853 4.181591 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140237 8.291998 3.748073 4.555453 6.653477 45 H 8.034872 6.819068 7.355565 9.204816 11.167888 46 H 5.409835 4.671599 4.716086 6.090210 9.581979 47 H 9.745261 8.545932 8.813007 10.686231 13.296653 48 H 7.740745 6.969865 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464732 4.165596 9.284412 0.000000 45 H 11.571459 9.171471 2.215260 10.154327 0.000000 46 H 8.520655 8.399925 4.799604 8.141211 4.297877 47 H 13.147743 11.232124 4.669340 11.549319 2.454356 48 H 10.575812 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680556373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3424 3121. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000004126 -0.000002047 2 9 -0.000000208 -0.000002987 -0.000002045 3 9 0.000000163 0.000001936 -0.000002419 4 8 0.000000077 0.000001842 0.000000724 5 7 -0.000000297 -0.000001312 0.000002774 6 7 -0.000000176 -0.000000274 -0.000001309 7 7 -0.000000334 -0.000000021 0.000004794 8 7 -0.000000708 -0.000001417 0.000005160 9 7 0.000000016 0.000003261 0.000002446 10 6 -0.000000102 0.000000045 -0.000000233 11 6 0.000000002 -0.000000463 -0.000002328 12 6 -0.000000290 -0.000001732 0.000001361 13 6 -0.000000037 0.000000469 -0.000000916 14 6 0.000000278 0.000001469 -0.000003778 15 6 0.000000086 -0.000001327 -0.000001901 16 6 0.000000112 -0.000000930 -0.000001876 17 6 0.000000453 0.000002578 -0.000000301 18 6 -0.000000367 -0.000001582 -0.000000810 19 6 0.000000103 -0.000000568 -0.000002152 20 6 0.000000344 0.000003127 -0.000001160 21 6 0.000000064 -0.000002987 0.000003540 22 6 -0.000000340 -0.000003661 -0.000001024 23 6 0.000000209 0.000001470 -0.000001779 24 6 -0.000000058 -0.000000510 -0.000000144 25 6 0.000000126 -0.000000009 0.000005242 26 6 0.000000330 -0.000001631 0.000000363 27 6 0.000000174 0.000001769 -0.000000292 28 6 -0.000000055 -0.000000702 0.000000445 29 6 0.000000590 0.000002773 0.000000910 30 6 0.000000081 0.000001462 0.000001302 31 6 0.000000037 0.000002456 0.000001838 32 1 0.000000013 -0.000001729 -0.000003198 33 1 -0.000000307 -0.000002008 0.000001967 34 1 -0.000000282 -0.000003340 0.000000464 35 1 0.000000358 0.000002717 -0.000002972 36 1 0.000000379 0.000002086 -0.000004167 37 1 0.000000311 0.000001046 -0.000005274 38 1 0.000000122 0.000001862 0.000002121 39 1 0.000000306 0.000003817 0.000000062 40 1 -0.000000057 -0.000001809 -0.000002861 41 1 0.000000423 0.000004699 -0.000000876 42 1 -0.000000513 -0.000003989 0.000002653 43 1 -0.000000359 -0.000004945 -0.000001046 44 1 -0.000000227 0.000001292 0.000006718 45 1 -0.000000368 -0.000003457 0.000000086 46 1 0.000000161 0.000002649 -0.000000204 47 1 -0.000000319 -0.000001725 0.000001148 48 1 0.000000297 0.000004414 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000002020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000078 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 Trust test= 0.00D+00 RLast= 4.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00217 0.00331 0.00510 0.00545 Eigenvalues --- 0.00725 0.00985 0.01360 0.01380 0.01523 Eigenvalues --- 0.01648 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02357 Eigenvalues --- 0.02405 0.02466 0.02804 0.03654 0.03877 Eigenvalues --- 0.04837 0.04994 0.05144 0.05448 0.05628 Eigenvalues --- 0.05671 0.05915 0.06114 0.06584 0.06915 Eigenvalues --- 0.07647 0.08085 0.08356 0.09245 0.12801 Eigenvalues --- 0.14398 0.15338 0.15838 0.15975 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16009 0.16013 Eigenvalues --- 0.16028 0.16058 0.16109 0.16374 0.17251 Eigenvalues --- 0.17927 0.19082 0.19246 0.21047 0.22028 Eigenvalues --- 0.22493 0.22862 0.23154 0.23587 0.23848 Eigenvalues --- 0.24112 0.24413 0.24583 0.24853 0.24970 Eigenvalues --- 0.25059 0.25390 0.26047 0.26252 0.27184 Eigenvalues --- 0.27566 0.28546 0.29042 0.30382 0.31574 Eigenvalues --- 0.32162 0.32782 0.33353 0.33535 0.34414 Eigenvalues --- 0.34443 0.34545 0.34595 0.34862 0.35273 Eigenvalues --- 0.35328 0.35375 0.35402 0.35534 0.35637 Eigenvalues --- 0.35689 0.35759 0.35850 0.35988 0.36231 Eigenvalues --- 0.36749 0.39980 0.41565 0.41947 0.42331 Eigenvalues --- 0.42770 0.43215 0.44778 0.45232 0.45986 Eigenvalues --- 0.46484 0.46672 0.46909 0.47131 0.47425 Eigenvalues --- 0.47904 0.48030 0.48560 0.50188 0.51146 Eigenvalues --- 0.52186 0.52999 0.54395 0.55186 0.59145 Eigenvalues --- 0.62851 0.64966 1.22046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.65533093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43093773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 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3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 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 0.000005 0.000004 NO Predicted change in Energy=-2.433253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590384 2 9 0 -3.561669 -1.047580 1.718909 3 9 0 -6.947794 -0.992669 -1.521991 4 8 0 -0.807759 0.398528 -1.194510 5 7 0 -2.257177 1.996787 0.867205 6 7 0 1.600883 -1.023177 0.196059 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938694 3.410096 0.846408 9 7 0 8.794532 0.586768 -1.735850 10 6 0 -1.523915 -0.145690 -0.105717 11 6 0 -0.842179 -1.500839 0.250649 12 6 0 -1.428441 0.829436 1.090160 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970275 15 6 0 0.517466 -1.308912 0.858058 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439290 -0.162857 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035241 0.121273 20 6 0 -4.765940 -0.361749 -2.155282 21 6 0 -3.400447 2.371654 1.469803 22 6 0 2.418391 -1.093079 2.364942 23 6 0 -5.660446 -0.795987 -1.188875 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618149 -0.172204 26 6 0 5.138371 -0.425969 1.262436 27 6 0 4.132247 -0.415480 -0.932904 28 6 0 6.369736 -0.127339 0.707188 29 6 0 5.359250 -0.116858 -1.500659 30 6 0 6.491202 0.029706 -0.683636 31 6 0 7.755719 0.335793 -1.260867 32 1 0 -1.480742 -1.969849 1.007721 33 1 0 -0.388574 1.150085 1.200265 34 1 0 -1.755650 0.368899 2.023100 35 1 0 -0.120342 -1.965573 -1.733708 36 1 0 -1.752280 -2.572956 -1.399081 37 1 0 -0.343100 -3.381672 -0.694401 38 1 0 -1.067925 1.334589 -1.263358 39 1 0 -2.718017 0.172069 -2.524617 40 1 0 -5.975991 -1.370747 0.872258 41 1 0 -5.105985 -0.185771 -3.169060 42 1 0 -3.784171 1.870331 2.347764 43 1 0 3.092614 -1.056653 3.208757 44 1 0 -3.189261 4.403718 -0.904962 45 1 0 5.064154 -0.542787 2.339071 46 1 0 3.254116 -0.529250 -1.559048 47 1 0 7.242935 -0.013669 1.340667 48 1 0 5.451392 0.004620 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429641 0.000000 3 F 8.750416 4.687461 0.000000 4 O 4.497561 4.261837 6.304181 0.000000 5 N 4.899499 3.419836 6.053676 2.984278 0.000000 6 N 2.573561 5.382528 8.719661 3.123536 4.945224 7 N 5.805430 4.562483 6.340302 2.859830 1.361121 8 N 6.986775 4.557882 5.835095 4.799755 2.196674 9 N 9.349130 12.933761 15.822806 9.619381 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372335 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115642 6.372017 2.818554 5.004337 15 C 1.755668 4.177164 7.841858 2.980705 4.315828 16 C 5.210512 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617748 3.615015 2.755174 3.620151 18 C 2.543036 6.291714 9.970759 4.342599 5.732923 19 C 6.533215 2.340368 2.347532 4.869817 4.340263 20 C 7.367369 4.114607 2.357881 4.143464 4.581704 21 C 5.764662 3.432085 5.731769 4.208779 1.345629 22 C 1.710343 6.015026 10.141190 5.030172 5.800985 23 C 7.481187 3.594909 1.344215 4.997546 4.858940 24 C 3.975541 7.679561 11.131349 5.174378 6.776872 25 C 6.931855 5.058496 6.174880 4.064826 2.089907 26 C 4.687709 8.734155 12.415698 6.486358 7.792309 27 C 4.985255 8.162598 11.110692 5.013452 7.062872 28 C 6.062621 10.025130 13.530507 7.443751 8.886008 29 C 6.297771 9.529673 12.338185 6.196075 8.251317 30 C 6.763655 10.391967 13.503877 7.326107 9.099925 31 C 8.182347 11.784569 14.765713 8.563965 10.370423 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544701 2.078344 34 H 3.160732 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960444 6.899671 2.520366 5.199145 36 H 4.846318 3.914399 5.431922 3.124689 5.125771 37 H 3.964987 4.650940 7.072074 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878972 40 H 6.954296 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599266 4.766025 5.400991 42 H 5.638285 2.993187 5.760233 4.855197 2.130670 43 H 2.443860 6.819033 11.099273 6.059638 6.589888 44 H 7.884373 6.061356 6.605171 4.668719 3.130922 45 H 4.404923 8.662808 12.625255 6.917487 7.887820 46 H 4.928049 7.580804 10.212497 4.182402 6.530078 47 H 6.755821 10.860549 14.509653 8.450486 9.722049 48 H 7.127429 10.038848 12.483703 6.421634 8.674000 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259664 2.981938 4.402422 10.472067 0.000000 11 C 2.489918 4.477496 5.836148 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134778 11.886604 1.529507 14 C 2.976543 5.407494 6.876429 10.043009 2.541865 15 C 1.301415 4.944992 6.490496 8.878727 2.539524 16 C 5.548920 4.139330 4.254449 12.994398 2.566520 17 C 5.484109 3.630270 4.466484 12.256874 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697250 14.280862 3.858739 20 C 6.819290 4.602647 4.890940 13.600074 3.841631 21 C 6.177427 2.211266 1.325404 12.734973 3.512927 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395712 5.194962 4.979754 14.531263 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343821 4.069053 26 C 3.742678 7.995504 9.863143 4.835584 6.807088 27 C 2.837544 6.984248 9.107199 4.835921 5.722691 28 C 4.879113 8.940687 10.899384 3.515398 7.935419 29 C 4.222036 8.044964 10.217627 3.514480 7.023151 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067219 3.309087 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080581 9.273049 2.816442 36 H 4.023678 5.499989 6.754224 11.015104 2.759811 37 H 3.183471 6.417009 7.837762 10.016459 3.494632 38 H 3.848570 2.036440 4.123125 9.902047 1.933724 39 H 5.242478 3.558759 4.831012 11.546987 2.716234 40 H 7.614924 5.836484 5.196895 15.126218 4.719977 41 H 7.550321 5.200333 5.515144 13.995545 4.713481 42 H 6.480820 3.238618 2.156113 13.287107 3.897777 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604395 4.910121 45 H 4.100917 8.244689 9.945079 5.638847 7.038275 46 H 2.461208 6.384396 8.546414 5.654464 5.008879 47 H 5.844826 9.812655 11.704499 3.497561 8.886344 48 H 4.853920 8.325633 10.558209 3.495618 7.400943 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820730 4.502999 17 C 3.561827 3.647654 1.396626 3.591317 4.895399 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455955 4.380363 2.452265 4.841401 5.842428 20 C 4.741512 4.805280 2.441113 4.652856 6.155624 21 C 4.798674 2.532069 3.406138 5.982989 5.410253 22 C 3.907405 4.485448 6.150404 4.791934 2.435323 23 C 5.077868 5.074039 2.795723 5.164140 6.528370 24 C 4.932483 5.642000 7.050092 5.295492 3.580042 25 C 5.598225 3.472873 4.017943 6.504865 6.180434 26 C 6.160035 6.687955 8.310175 6.611821 4.721851 27 C 5.227209 6.046805 7.132299 5.283692 4.131877 28 C 7.355722 7.865981 9.434869 7.672175 5.972265 29 C 6.590918 7.326702 8.411077 6.556640 5.516105 30 C 7.549432 8.155162 9.488342 7.656318 6.313022 31 C 8.920860 9.493145 10.793830 8.952482 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999739 1.092160 2.728926 38 H 3.222240 2.433968 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909596 40 H 5.172944 5.056530 3.427959 5.628661 6.493767 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941457 2.866093 3.708912 6.203342 5.552556 43 H 4.942701 5.337202 7.144295 5.843047 3.495827 44 H 6.458175 4.456062 4.813137 7.234720 7.034358 45 H 6.337518 6.752522 8.532479 6.954342 4.842801 46 H 4.582425 5.548934 6.333397 4.472189 3.733568 47 H 8.292701 8.715868 10.397189 8.668038 6.866040 48 H 7.061069 7.838653 8.701077 6.855000 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402410 4.126874 6.925435 4.114320 4.741024 22 C 6.649693 7.239832 1.376705 8.011070 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779543 1.463873 9.287802 9.147636 25 C 4.567565 4.128010 7.414803 5.156954 4.759506 26 C 9.124062 9.107342 2.503344 10.490292 10.477609 27 C 8.196841 7.623728 2.482315 9.483275 8.981916 28 C 10.336201 10.121191 3.772431 11.691629 11.500085 29 C 9.524190 8.803314 3.759334 10.793260 10.149284 30 C 10.525038 9.993440 4.270586 11.838558 11.359675 31 C 11.874154 11.218447 5.693911 13.172232 12.572927 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700101 5.457682 5.718975 34 H 2.952151 4.199187 4.727619 4.237008 5.201400 35 H 4.537546 3.777304 4.084653 5.553786 4.932702 36 H 3.347195 2.967314 5.334158 4.130792 3.813584 37 H 4.554958 4.597894 4.284785 5.519392 5.551183 38 H 3.973645 2.853028 4.935053 5.020589 4.165142 39 H 3.352992 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308342 4.620376 7.162574 3.951304 5.120886 43 H 7.562885 8.271686 2.221481 8.916127 9.540056 44 H 5.448912 4.657666 8.147962 5.913766 5.172900 45 H 9.206979 9.459185 2.733606 10.582730 10.810306 46 H 7.470488 6.707297 2.674824 8.704692 8.043932 47 H 11.248159 11.131649 4.647485 12.615485 12.512230 48 H 9.895993 8.927103 4.628949 11.105774 10.232502 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712761 8.830939 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664246 5.218765 8.242293 0.000000 26 C 8.987831 3.009792 11.079724 1.404609 9.261137 27 C 8.383471 3.777861 9.803425 1.404076 8.288672 28 C 10.113507 4.392486 12.197025 2.426404 10.192428 29 C 9.578550 4.954244 11.045005 2.426765 9.313698 30 C 10.390704 5.209824 12.190143 2.806816 10.223977 31 C 11.664533 6.608725 13.464011 4.230153 11.363386 32 H 4.769427 4.220665 4.865482 5.680619 5.927856 33 H 3.261328 3.777209 6.106376 4.773157 3.893321 34 H 2.650004 4.435860 5.188562 6.038418 4.135338 35 H 6.311347 4.899525 5.688368 4.866999 6.504530 36 H 5.949463 5.809681 4.298321 6.363783 6.447317 37 H 6.865269 4.714135 5.933334 5.295418 7.529871 38 H 3.739831 5.586818 5.063216 5.681224 3.226184 39 H 4.610778 7.203545 3.373312 7.386082 4.187156 40 H 4.582146 8.530583 2.162912 10.014828 5.867920 41 H 5.564920 9.384275 2.144977 9.807310 5.253722 42 H 1.081380 6.874144 4.810143 8.374909 3.149133 43 H 7.545666 1.080707 9.799142 2.937995 8.440743 44 H 3.132634 8.506045 5.764052 8.849786 1.081015 45 H 8.994390 2.702509 11.292810 2.164357 9.474322 46 H 7.865900 4.051425 8.926231 2.148217 7.687778 47 H 10.908163 5.048812 13.172238 3.409707 11.036674 48 H 10.015830 5.899598 11.226520 3.410439 9.561468 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747602 5.238246 6.895628 6.475925 7.220501 34 H 6.981257 6.634798 8.246198 7.954536 8.686313 35 H 6.245104 4.596584 7.173436 5.787745 6.985435 36 H 7.692483 6.284877 8.739826 7.524400 8.674140 37 H 6.527780 5.374375 7.590606 6.620110 7.638409 38 H 6.928009 5.496701 7.831927 6.593298 7.692801 39 H 8.741981 7.057257 9.649946 8.147036 9.392506 40 H 11.161267 10.312499 12.409283 11.648634 12.641716 41 H 11.164349 9.507791 12.112839 10.597615 11.862483 42 H 9.276997 8.868900 10.477786 10.117382 10.870168 43 H 2.893276 4.318020 4.226228 5.310315 5.280275 44 H 9.867773 8.765268 10.700650 9.688524 10.625080 45 H 1.085494 3.404479 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311177 0.000000 34 H 10.062390 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562225 3.493756 3.465574 39 H 10.550972 4.312316 4.500840 4.652592 3.455859 40 H 14.000799 4.537019 6.138519 4.707662 6.436886 41 H 13.012942 5.811267 6.567304 6.204106 5.484940 42 H 12.187948 4.674236 3.655898 2.544523 6.692997 43 H 6.607647 5.156944 4.585019 5.190727 5.964661 44 H 11.681920 6.870208 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821935 6.887723 6.744690 46 H 4.593652 5.575169 4.868589 6.223842 3.671580 47 H 2.674519 8.946510 7.721008 9.032531 8.214595 48 H 2.673212 8.049073 7.047590 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380132 0.000000 40 H 4.944089 6.182856 5.997401 4.953125 0.000000 41 H 4.480939 6.246823 4.716898 2.499150 4.300388 42 H 6.157127 6.977054 4.550298 5.268858 4.181600 43 H 6.855971 5.696006 6.559568 8.254984 9.370031 44 H 7.140241 8.292001 3.748075 4.555458 6.653483 45 H 8.034870 6.819062 7.355570 9.204816 11.167894 46 H 5.409836 4.671605 4.716075 6.090200 9.581975 47 H 9.745259 8.545927 8.813010 10.686228 13.296657 48 H 7.740746 6.969869 6.781610 8.171279 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034078 0.000000 43 H 10.423627 7.523211 0.000000 44 H 5.464740 4.165597 9.284411 0.000000 45 H 11.571460 9.171481 2.215261 10.154334 0.000000 46 H 8.520646 8.399919 4.799604 8.141198 4.297877 47 H 13.147741 11.232131 4.669341 11.549323 2.454356 48 H 10.575802 10.630536 6.335602 9.838768 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935695 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8677942003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3187 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000004125 -0.000002015 2 9 -0.000000161 -0.000003024 -0.000001938 3 9 0.000000344 0.000001957 -0.000002359 4 8 0.000000175 0.000001855 0.000000664 5 7 -0.000000243 -0.000001709 0.000003140 6 7 0.000000185 -0.000000233 -0.000001141 7 7 -0.000000051 0.000000293 0.000004086 8 7 -0.000000169 -0.000001781 0.000005001 9 7 0.000000320 0.000003338 0.000002291 10 6 0.000000079 0.000000035 -0.000000275 11 6 0.000000078 -0.000000482 -0.000002335 12 6 -0.000000186 -0.000001960 0.000001259 13 6 0.000000167 0.000000627 -0.000000827 14 6 0.000000285 0.000001450 -0.000003779 15 6 -0.000000097 -0.000001388 -0.000001811 16 6 -0.000000122 -0.000001009 -0.000001560 17 6 0.000000112 0.000002613 -0.000000760 18 6 0.000000102 -0.000001446 -0.000000910 19 6 -0.000000020 -0.000000568 -0.000002270 20 6 0.000000287 0.000003076 -0.000001016 21 6 -0.000000601 -0.000002373 0.000003493 22 6 -0.000000225 -0.000003632 -0.000001378 23 6 0.000000228 0.000001523 -0.000001954 24 6 -0.000000034 -0.000000494 -0.000000192 25 6 -0.000000397 0.000000096 0.000005669 26 6 -0.000000473 -0.000001773 0.000000153 27 6 0.000000110 0.000001694 0.000000332 28 6 -0.000000160 -0.000000785 0.000001148 29 6 -0.000000051 0.000002663 0.000000667 30 6 0.000000104 0.000001495 0.000001027 31 6 0.000000233 0.000002496 0.000001783 32 1 -0.000000062 -0.000001739 -0.000003155 33 1 -0.000000210 -0.000001948 0.000001947 34 1 -0.000000339 -0.000003406 0.000000560 35 1 0.000000362 0.000002737 -0.000002970 36 1 0.000000335 0.000002083 -0.000004174 37 1 0.000000305 0.000001062 -0.000005258 38 1 0.000000059 0.000001926 0.000002212 39 1 0.000000349 0.000003822 0.000000071 40 1 -0.000000033 -0.000001810 -0.000002844 41 1 0.000000465 0.000004692 -0.000000807 42 1 -0.000000442 -0.000004036 0.000002607 43 1 -0.000000410 -0.000004950 -0.000001101 44 1 -0.000000137 0.000001142 0.000006796 45 1 -0.000000281 -0.000003424 -0.000000017 46 1 0.000000303 0.000002674 -0.000000191 47 1 -0.000000116 -0.000001689 0.000001218 48 1 0.000000377 0.000004435 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000056 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 19 35 DE= 6.37D-12 DEPred=-2.43D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00332 0.00511 0.00548 Eigenvalues --- 0.00725 0.00984 0.01359 0.01379 0.01523 Eigenvalues --- 0.01648 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02356 Eigenvalues --- 0.02405 0.02467 0.02804 0.03661 0.03883 Eigenvalues --- 0.04829 0.04992 0.05141 0.05453 0.05629 Eigenvalues --- 0.05672 0.05910 0.06174 0.06623 0.06892 Eigenvalues --- 0.07656 0.08088 0.08359 0.09243 0.12799 Eigenvalues --- 0.14397 0.15333 0.15829 0.15975 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16008 0.16012 Eigenvalues --- 0.16028 0.16056 0.16109 0.16393 0.17256 Eigenvalues --- 0.17922 0.19088 0.19242 0.21061 0.22028 Eigenvalues --- 0.22497 0.22867 0.23172 0.23616 0.23845 Eigenvalues --- 0.24118 0.24415 0.24599 0.24854 0.24971 Eigenvalues --- 0.25062 0.25391 0.26047 0.26256 0.27209 Eigenvalues --- 0.27547 0.28575 0.29095 0.30390 0.31555 Eigenvalues --- 0.32155 0.32776 0.33356 0.33525 0.34409 Eigenvalues --- 0.34439 0.34544 0.34596 0.34862 0.35295 Eigenvalues --- 0.35329 0.35377 0.35403 0.35535 0.35636 Eigenvalues --- 0.35690 0.35753 0.35848 0.35989 0.36188 Eigenvalues --- 0.36785 0.39915 0.41531 0.42050 0.42345 Eigenvalues --- 0.42753 0.43236 0.44745 0.45239 0.45984 Eigenvalues --- 0.46363 0.46665 0.46888 0.47130 0.47432 Eigenvalues --- 0.47933 0.48006 0.48564 0.50249 0.51243 Eigenvalues --- 0.52189 0.53000 0.54397 0.55153 0.59109 Eigenvalues --- 0.62862 0.64709 1.22007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.05579182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42114671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86438 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.550529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410091 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172204 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784170 1.870325 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403715 -0.904962 45 1 0 5.064148 -0.542772 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242932 -0.013654 1.340672 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340299 2.859829 1.361122 8 N 6.986773 4.557878 5.835085 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764659 3.432081 5.731761 4.208777 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931854 5.058494 6.174873 4.064824 2.089907 26 C 4.687709 8.734149 12.415697 6.486357 7.792303 27 C 4.985254 8.162597 11.110696 5.013458 7.062876 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384664 6.102701 3.303322 4.044353 33 H 3.169610 3.894516 7.417912 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520367 5.199144 36 H 4.846319 3.914401 5.431925 3.124689 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766027 5.400989 42 H 5.638281 2.993182 5.760223 4.855194 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605164 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917484 7.887810 46 H 4.928049 7.580806 10.212503 4.182411 6.530086 47 H 6.755821 10.860543 14.509652 8.450484 9.722041 48 H 7.127429 10.038849 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134772 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139328 4.254442 12.994399 2.566520 17 C 5.484111 3.630269 4.466477 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697242 14.280864 3.858740 20 C 6.819293 4.602645 4.890931 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512925 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979744 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069051 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363643 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183471 6.417009 7.837759 10.016460 3.494632 38 H 3.848572 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558758 4.831006 11.546994 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719977 41 H 7.550324 5.200331 5.515135 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897774 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910119 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461207 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886341 48 H 4.853919 8.325643 10.558219 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433966 2.692129 3.769317 3.741921 39 H 3.744262 3.893809 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126868 6.925433 4.114313 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567561 4.128005 7.414803 5.156948 4.759500 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973645 2.853029 4.935054 5.020589 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620370 7.162571 3.951296 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448908 4.657661 8.147963 5.913761 5.172893 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470491 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615482 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242294 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383475 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392485 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777207 6.106375 4.773155 3.893321 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187152 40 H 4.582139 8.530579 2.162912 10.014827 5.867915 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874141 4.810134 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474312 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015837 5.899597 11.226527 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620108 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741983 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597624 11.862489 42 H 9.276990 8.868902 10.477780 10.117384 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765277 10.700648 9.688533 10.625083 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204106 5.484944 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681925 6.870205 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887712 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380134 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140238 8.291999 3.748074 4.555454 6.653478 45 H 8.034872 6.819068 7.355564 9.204816 11.167888 46 H 5.409835 4.671598 4.716086 6.090210 9.581979 47 H 9.745262 8.545932 8.813006 10.686230 13.296653 48 H 7.740745 6.969864 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571459 9.171470 2.215260 10.154325 0.000000 46 H 8.520655 8.399926 4.799604 8.141212 4.297877 47 H 13.147743 11.232123 4.669340 11.549318 2.454356 48 H 10.575812 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680738496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1353 387. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000004136 -0.000001983 2 9 -0.000000195 -0.000002999 -0.000001993 3 9 0.000000342 0.000001960 -0.000002366 4 8 0.000000156 0.000001677 0.000000660 5 7 -0.000000226 -0.000001688 0.000003303 6 7 0.000000135 -0.000000223 -0.000001156 7 7 -0.000000085 0.000000355 0.000004092 8 7 -0.000000104 -0.000001763 0.000005034 9 7 0.000000333 0.000003337 0.000002292 10 6 0.000000136 0.000000024 -0.000000265 11 6 0.000000061 -0.000000525 -0.000002362 12 6 -0.000000143 -0.000001948 0.000001295 13 6 0.000000186 0.000000545 -0.000000815 14 6 0.000000291 0.000001489 -0.000003767 15 6 -0.000000083 -0.000001331 -0.000001859 16 6 -0.000000136 -0.000001051 -0.000001563 17 6 0.000000138 0.000002614 -0.000000739 18 6 -0.000000044 -0.000001482 -0.000000991 19 6 0.000000024 -0.000000547 -0.000002285 20 6 0.000000277 0.000003080 -0.000001009 21 6 -0.000000688 -0.000002345 0.000003410 22 6 -0.000000240 -0.000003627 -0.000001299 23 6 0.000000207 0.000001504 -0.000001913 24 6 -0.000000027 -0.000000506 -0.000000177 25 6 -0.000000429 0.000000058 0.000005663 26 6 -0.000000346 -0.000001732 0.000000124 27 6 0.000000164 0.000001700 0.000000278 28 6 -0.000000109 -0.000000756 0.000001006 29 6 0.000000107 0.000002685 0.000000698 30 6 0.000000192 0.000001508 0.000001040 31 6 -0.000000064 0.000002432 0.000001913 32 1 -0.000000041 -0.000001739 -0.000003157 33 1 -0.000000230 -0.000001960 0.000001965 34 1 -0.000000349 -0.000003373 0.000000556 35 1 0.000000365 0.000002731 -0.000002983 36 1 0.000000337 0.000002091 -0.000004177 37 1 0.000000304 0.000001056 -0.000005265 38 1 0.000000042 0.000001997 0.000002147 39 1 0.000000381 0.000003837 0.000000071 40 1 -0.000000029 -0.000001807 -0.000002849 41 1 0.000000469 0.000004695 -0.000000821 42 1 -0.000000419 -0.000004042 0.000002628 43 1 -0.000000406 -0.000004958 -0.000001056 44 1 -0.000000133 0.000001182 0.000006754 45 1 -0.000000265 -0.000003433 0.000000008 46 1 0.000000281 0.000002680 -0.000000219 47 1 -0.000000170 -0.000001701 0.000001170 48 1 0.000000375 0.000004437 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000043 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 19 36 DE= 2.27D-12 DEPred=-1.55D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00335 0.00511 0.00550 Eigenvalues --- 0.00724 0.00985 0.01359 0.01379 0.01523 Eigenvalues --- 0.01646 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02113 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02212 0.02228 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02353 Eigenvalues --- 0.02406 0.02467 0.02806 0.03659 0.03879 Eigenvalues --- 0.04838 0.04995 0.05141 0.05454 0.05629 Eigenvalues --- 0.05672 0.05910 0.06230 0.06608 0.06890 Eigenvalues --- 0.07654 0.08096 0.08361 0.09245 0.12797 Eigenvalues --- 0.14384 0.15337 0.15805 0.15975 0.15999 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16012 Eigenvalues --- 0.16031 0.16054 0.16104 0.16401 0.17263 Eigenvalues --- 0.17928 0.19072 0.19241 0.21071 0.22028 Eigenvalues --- 0.22498 0.22851 0.23152 0.23613 0.23844 Eigenvalues --- 0.24115 0.24414 0.24615 0.24842 0.24973 Eigenvalues --- 0.25061 0.25397 0.26048 0.26257 0.27202 Eigenvalues --- 0.27557 0.28575 0.29070 0.30388 0.31533 Eigenvalues --- 0.32153 0.32779 0.33337 0.33538 0.34404 Eigenvalues --- 0.34439 0.34545 0.34597 0.34863 0.35299 Eigenvalues --- 0.35327 0.35378 0.35399 0.35536 0.35635 Eigenvalues --- 0.35697 0.35757 0.35848 0.35987 0.36169 Eigenvalues --- 0.36779 0.39962 0.41477 0.42074 0.42339 Eigenvalues --- 0.42737 0.43239 0.44710 0.45267 0.45979 Eigenvalues --- 0.46412 0.46653 0.46866 0.47171 0.47449 Eigenvalues --- 0.47955 0.48010 0.48567 0.50290 0.51462 Eigenvalues --- 0.52207 0.53010 0.54390 0.55145 0.59098 Eigenvalues --- 0.62836 0.64619 1.21908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.12394929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42105693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.432153D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455634 2.590380 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947798 -0.992663 -1.521981 4 8 0 -0.807761 0.398526 -1.194515 5 7 0 -2.257173 1.996786 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030858 2.790811 -0.214906 8 7 0 -3.938692 3.410093 0.846406 9 7 0 8.794534 0.586772 -1.735843 10 6 0 -1.523914 -0.145692 -0.105720 11 6 0 -0.842179 -1.500841 0.250644 12 6 0 -1.428437 0.829434 1.090157 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970281 15 6 0 0.517466 -1.308915 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690350 -0.894905 1.029995 19 6 0 -5.271854 -1.035238 0.121280 20 6 0 -4.765945 -0.361745 -2.155277 21 6 0 -3.400444 2.371651 1.469801 22 6 0 2.418389 -1.093083 2.364940 23 6 0 -5.660449 -0.795983 -1.188868 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068672 3.618148 -0.172205 26 6 0 5.138367 -0.425961 1.262439 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369733 -0.127330 0.707193 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491202 0.029709 -0.683632 31 6 0 7.755720 0.335796 -1.260861 32 1 0 -1.480742 -1.969852 1.007715 33 1 0 -0.388569 1.150083 1.200259 34 1 0 -1.755645 0.368898 2.023097 35 1 0 -0.120342 -1.965572 -1.733713 36 1 0 -1.752281 -2.572955 -1.399087 37 1 0 -0.343101 -3.381674 -0.694408 38 1 0 -1.067926 1.334588 -1.263361 39 1 0 -2.718022 0.172070 -2.524617 40 1 0 -5.975990 -1.370744 0.872266 41 1 0 -5.105992 -0.185766 -3.169054 42 1 0 -3.784168 1.870327 2.347761 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189260 4.403717 -0.904963 45 1 0 5.064147 -0.542773 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242930 -0.013654 1.340674 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984278 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945222 7 N 5.805430 4.562485 6.340301 2.859830 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619383 11.441338 10 C 3.769769 2.880124 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372021 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291710 9.970759 4.342601 5.732920 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731761 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997546 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776868 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734148 12.415696 6.486358 7.792300 27 C 4.985254 8.162597 11.110697 5.013457 7.062872 28 C 6.062620 10.025124 13.530508 7.443751 8.885999 29 C 6.297770 9.529671 12.338191 6.196080 8.251316 30 C 6.763654 10.391964 13.503880 7.326110 9.099921 31 C 8.182347 11.784566 14.765718 8.563968 10.370419 32 H 2.792844 2.384664 6.102700 3.303322 4.044355 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960447 6.899677 2.520365 5.199144 36 H 4.846318 3.914403 5.431926 3.124687 5.125770 37 H 3.964988 4.650942 7.072077 3.841344 5.918626 38 H 5.097644 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495199 4.500321 2.338707 3.878970 40 H 6.954290 2.578799 2.611469 5.840590 5.016960 41 H 8.319806 5.198065 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760223 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589885 44 H 7.884373 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662798 12.625251 6.917485 7.887807 46 H 4.928049 7.580806 10.212504 4.182410 6.530082 47 H 6.755820 10.860541 14.509652 8.450485 9.722037 48 H 7.127429 10.038849 12.483711 6.421640 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124868 2.269301 0.000000 9 N 7.620550 11.151688 13.295646 0.000000 10 C 3.259664 2.981939 4.402420 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661744 2.431686 3.608406 10.609161 1.545997 13 C 4.680553 3.328955 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541864 15 C 1.301415 4.944992 6.490494 8.878727 2.539523 16 C 5.548920 4.139331 4.254444 12.994398 2.566521 17 C 5.484112 3.630270 4.466478 12.256880 2.548566 18 C 1.377986 6.117523 7.906385 6.863402 4.428453 19 C 6.873154 5.025508 4.697244 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600081 3.841631 21 C 6.177424 2.211266 1.325403 12.734969 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395714 5.194962 4.979746 14.531267 4.325160 24 C 2.452716 6.938481 8.890797 5.399652 5.567640 25 C 6.594109 1.327919 1.355651 12.343819 4.069052 26 C 3.742677 7.995496 9.863134 4.835585 6.807085 27 C 2.837544 6.984251 9.107201 4.835921 5.722692 28 C 4.879112 8.940679 10.899375 3.515398 7.935416 29 C 4.222035 8.044965 10.217627 3.514480 7.023152 30 C 5.079138 8.970446 11.070263 2.592837 8.037838 31 C 6.469269 10.143877 12.274004 1.169500 9.363642 32 H 3.324364 4.945841 5.917039 10.938224 2.137560 33 H 3.112782 2.718785 4.223296 9.657505 2.161856 34 H 4.067215 3.309088 3.924178 11.201936 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499989 6.754221 11.015107 2.759811 37 H 3.183473 6.417010 7.837760 10.016462 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242482 3.558758 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196889 15.126218 4.719978 41 H 7.550325 5.200333 5.515135 13.995554 4.713482 42 H 6.480817 3.238618 2.156113 13.287102 3.897775 43 H 3.361953 7.264600 8.658625 7.724107 5.755685 44 H 7.321810 2.102270 2.148542 12.604394 4.910120 45 H 4.100916 8.244677 9.945066 5.638848 7.038270 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812645 11.704488 3.497562 8.886341 48 H 4.853919 8.325637 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641995 7.050092 5.295494 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160034 6.687946 8.310172 6.611824 4.721850 27 C 5.227209 6.046804 7.132302 5.283693 4.131877 28 C 7.355721 7.865972 9.434867 7.672177 5.972264 29 C 6.590918 7.326700 8.411080 6.556640 5.516104 30 C 7.549432 8.155156 9.488343 7.656320 6.313021 31 C 8.920860 9.493140 10.793832 8.952485 7.719275 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642853 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182991 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456063 4.813135 7.234719 7.034358 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582426 5.548936 6.333403 4.472188 3.733568 47 H 8.292700 8.715858 10.397186 8.668041 6.866040 48 H 7.061069 7.838653 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925431 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128007 7.414801 5.156951 4.759502 26 C 9.124058 9.107343 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336197 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759333 10.793262 10.149292 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134301 4.466943 3.700096 5.457682 5.718974 34 H 2.952151 4.199187 4.727613 4.237008 5.201400 35 H 4.537550 3.777309 4.084654 5.553791 4.932708 36 H 3.347199 2.967315 5.334160 4.130797 3.813587 37 H 4.554959 4.597896 4.284788 5.519394 5.551185 38 H 3.973645 2.853028 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412961 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620370 7.162570 3.951296 5.120878 43 H 7.562880 8.271686 2.221480 8.916123 9.540055 44 H 5.448911 4.657663 8.147961 5.913764 5.172896 45 H 9.206972 9.459183 2.733605 10.582724 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131650 4.647484 12.615482 12.512231 48 H 9.895996 8.927112 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029084 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242290 0.000000 26 C 8.987821 3.009791 11.079723 1.404608 9.261129 27 C 8.383472 3.777860 9.803430 1.404076 8.288675 28 C 10.113498 4.392485 12.197025 2.426404 10.192420 29 C 9.578550 4.954243 11.045010 2.426765 9.313700 30 C 10.390700 5.209823 12.190146 2.806816 10.223974 31 C 11.664529 6.608724 13.464015 4.230153 11.363383 32 H 4.769426 4.220664 4.865480 5.680619 5.927856 33 H 3.261330 3.777206 6.106376 4.773151 3.893322 34 H 2.650004 4.435854 5.188561 6.038411 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504529 36 H 5.949462 5.809682 4.298325 6.363785 6.447316 37 H 6.865268 4.714137 5.933336 5.295421 7.529870 38 H 3.739829 5.586819 5.063216 5.681225 3.226183 39 H 4.610773 7.203547 3.373312 7.386087 4.187152 40 H 4.582140 8.530578 2.162912 10.014827 5.867918 41 H 5.564913 9.384276 2.144976 9.807314 5.253717 42 H 1.081380 6.874140 4.810134 8.374904 3.149133 43 H 7.545663 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506044 5.764049 8.849784 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474309 46 H 7.865905 4.051424 8.926238 2.148217 7.687786 47 H 10.908152 5.048811 13.172237 3.409707 11.036663 48 H 10.015833 5.899597 11.226528 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747591 5.238243 6.895618 6.475921 7.220494 34 H 6.981246 6.634794 8.246188 7.954532 8.686306 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527785 5.374375 7.590611 6.620110 7.638412 38 H 6.928006 5.496706 7.831925 6.593302 7.692802 39 H 8.741984 7.057265 9.649949 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164351 9.507800 12.112844 10.597625 11.862490 42 H 9.276987 8.868899 10.477776 10.117380 10.870163 43 H 2.893275 4.318019 4.226226 5.310314 5.280273 44 H 9.867765 8.765272 10.700643 9.688527 10.625078 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546908 3.311179 0.000000 34 H 10.062383 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436891 41 H 13.012951 5.811265 6.567304 6.204105 5.484945 42 H 12.187943 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681919 6.870207 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821922 6.887710 6.744693 46 H 4.593652 5.575169 4.868590 6.223842 3.671579 47 H 2.674519 8.946510 7.720997 9.032519 8.214598 48 H 2.673212 8.049073 7.047589 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120038 4.649625 2.380132 0.000000 40 H 4.944095 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181592 43 H 6.855972 5.696008 6.559569 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555455 6.653481 45 H 8.034872 6.819069 7.355565 9.204816 11.167887 46 H 5.409836 4.671601 4.716084 6.090211 9.581979 47 H 9.745262 8.545934 8.813006 10.686231 13.296652 48 H 7.740746 6.969867 6.781617 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171467 2.215260 10.154322 0.000000 46 H 8.520657 8.399922 4.799603 8.141207 4.297877 47 H 13.147744 11.232119 4.669339 11.549313 2.454356 48 H 10.575814 10.630537 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680303039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2328 1755. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000004099 -0.000002096 2 9 -0.000000184 -0.000002995 -0.000002060 3 9 0.000000187 0.000001935 -0.000002407 4 8 0.000000116 0.000001932 0.000000754 5 7 -0.000000301 -0.000001512 0.000002953 6 7 -0.000000086 -0.000000261 -0.000001264 7 7 -0.000000202 0.000000084 0.000004457 8 7 -0.000000489 -0.000001589 0.000005089 9 7 0.000000098 0.000003283 0.000002400 10 6 -0.000000080 0.000000043 -0.000000258 11 6 0.000000074 -0.000000478 -0.000002305 12 6 -0.000000236 -0.000001828 0.000001282 13 6 0.000000003 0.000000542 -0.000000867 14 6 0.000000274 0.000001465 -0.000003770 15 6 -0.000000083 -0.000001388 -0.000001839 16 6 0.000000100 -0.000000934 -0.000001740 17 6 0.000000325 0.000002588 -0.000000448 18 6 -0.000000083 -0.000001502 -0.000000805 19 6 0.000000053 -0.000000575 -0.000002181 20 6 0.000000351 0.000003114 -0.000001108 21 6 -0.000000191 -0.000002715 0.000003509 22 6 -0.000000296 -0.000003665 -0.000001154 23 6 0.000000221 0.000001497 -0.000001868 24 6 -0.000000037 -0.000000497 -0.000000186 25 6 -0.000000080 0.000000025 0.000005450 26 6 -0.000000124 -0.000001715 0.000000247 27 6 0.000000138 0.000001729 0.000000079 28 6 -0.000000108 -0.000000764 0.000000943 29 6 0.000000158 0.000002711 0.000000695 30 6 -0.000000010 0.000001454 0.000001197 31 6 0.000000423 0.000002545 0.000001688 32 1 -0.000000002 -0.000001734 -0.000003187 33 1 -0.000000290 -0.000001969 0.000001959 34 1 -0.000000303 -0.000003366 0.000000485 35 1 0.000000355 0.000002716 -0.000002971 36 1 0.000000370 0.000002087 -0.000004172 37 1 0.000000306 0.000001048 -0.000005270 38 1 0.000000117 0.000001876 0.000002146 39 1 0.000000306 0.000003805 0.000000082 40 1 -0.000000056 -0.000001813 -0.000002846 41 1 0.000000437 0.000004697 -0.000000851 42 1 -0.000000480 -0.000004022 0.000002640 43 1 -0.000000393 -0.000004952 -0.000001065 44 1 -0.000000185 0.000001241 0.000006735 45 1 -0.000000298 -0.000003434 0.000000035 46 1 0.000000233 0.000002661 -0.000000224 47 1 -0.000000189 -0.000001698 0.000001170 48 1 0.000000367 0.000004428 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006735 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000033 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 19 37 Trust test= 0.00D+00 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00331 0.00511 0.00550 Eigenvalues --- 0.00724 0.00985 0.01359 0.01379 0.01523 Eigenvalues --- 0.01647 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02113 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02352 Eigenvalues --- 0.02407 0.02467 0.02805 0.03665 0.03881 Eigenvalues --- 0.04832 0.04992 0.05139 0.05455 0.05629 Eigenvalues --- 0.05672 0.05914 0.06278 0.06617 0.06902 Eigenvalues --- 0.07658 0.08096 0.08360 0.09244 0.12802 Eigenvalues --- 0.14391 0.15337 0.15808 0.15975 0.15999 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16013 Eigenvalues --- 0.16031 0.16055 0.16105 0.16391 0.17263 Eigenvalues --- 0.17915 0.19077 0.19243 0.21044 0.22026 Eigenvalues --- 0.22494 0.22845 0.23164 0.23622 0.23845 Eigenvalues --- 0.24119 0.24415 0.24613 0.24846 0.24973 Eigenvalues --- 0.25063 0.25399 0.26048 0.26259 0.27206 Eigenvalues --- 0.27563 0.28588 0.29099 0.30393 0.31540 Eigenvalues --- 0.32153 0.32760 0.33349 0.33549 0.34412 Eigenvalues --- 0.34440 0.34545 0.34597 0.34863 0.35294 Eigenvalues --- 0.35331 0.35378 0.35397 0.35536 0.35635 Eigenvalues --- 0.35694 0.35755 0.35846 0.35989 0.36194 Eigenvalues --- 0.36766 0.39928 0.41520 0.42072 0.42338 Eigenvalues --- 0.42767 0.43224 0.44752 0.45262 0.45976 Eigenvalues --- 0.46501 0.46659 0.46886 0.47172 0.47434 Eigenvalues --- 0.47949 0.48009 0.48564 0.50268 0.51380 Eigenvalues --- 0.52211 0.53009 0.54397 0.55160 0.59122 Eigenvalues --- 0.62821 0.64687 1.21961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.79810645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42184339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.607277D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521983 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410091 0.846407 9 7 0 8.794535 0.586767 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618146 -0.172204 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370746 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870326 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189265 4.403715 -0.904963 45 1 0 5.064149 -0.542773 2.339073 46 1 0 3.254121 -0.529262 -1.559050 47 1 0 7.242932 -0.013656 1.340672 48 1 0 5.451398 0.004607 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340299 2.859829 1.361122 8 N 6.986774 4.557879 5.835085 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432082 5.731761 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058494 6.174873 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013458 7.062876 28 C 6.062620 10.025125 13.530508 7.443751 8.886004 29 C 6.297770 9.529672 12.338191 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765718 8.563969 10.370424 32 H 2.792844 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520367 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638281 2.993183 5.760224 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061354 6.605164 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917484 7.887811 46 H 4.928049 7.580806 10.212504 4.182411 6.530086 47 H 6.755821 10.860543 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483711 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134772 11.886607 1.529507 14 C 2.976544 5.407493 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139328 4.254442 12.994399 2.566520 17 C 5.484112 3.630268 4.466476 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697242 14.280865 3.858740 20 C 6.819293 4.602644 4.890931 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194960 4.979744 14.531268 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343826 4.069051 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515399 7.935417 29 C 4.222036 8.044970 10.217632 3.514481 7.023153 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837759 10.016460 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719977 41 H 7.550324 5.200331 5.515134 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910119 45 H 4.100916 8.244680 9.945070 5.638848 7.038271 46 H 2.461208 6.384407 8.546423 5.654465 5.008884 47 H 5.844826 9.812650 11.704493 3.497562 8.886342 48 H 4.853919 8.325642 10.558218 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813132 7.234718 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582426 5.548939 6.333403 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402404 4.126868 6.925433 4.114313 4.741017 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567561 4.128004 7.414803 5.156948 4.759499 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620370 7.162572 3.951296 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448908 4.657661 8.147963 5.913761 5.172892 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470492 6.707305 2.674824 8.704697 8.043941 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927112 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218758 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383475 3.777860 9.803430 1.404076 8.288679 28 C 10.113502 4.392485 12.197026 2.426404 10.192426 29 C 9.578554 4.954243 11.045010 2.426765 9.313705 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464016 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435855 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447314 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373312 7.386087 4.187151 40 H 4.582139 8.530579 2.162912 10.014827 5.867915 41 H 5.564913 9.384276 2.144977 9.807314 5.253714 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764045 8.849788 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474313 46 H 7.865908 4.051424 8.926237 2.148217 7.687789 47 H 10.908156 5.048811 13.172238 3.409707 11.036669 48 H 10.015837 5.899597 11.226528 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475926 7.220499 34 H 6.981249 6.634797 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928007 5.496708 7.831926 6.593304 7.692804 39 H 8.741984 7.057265 9.649949 8.147045 9.392513 40 H 11.161263 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507799 12.112843 10.597624 11.862490 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765276 10.700649 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681926 6.870205 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887713 6.744693 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721001 9.032522 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268853 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140237 8.291998 3.748073 4.555453 6.653478 45 H 8.034872 6.819068 7.355566 9.204816 11.167888 46 H 5.409835 4.671600 4.716086 6.090211 9.581979 47 H 9.745261 8.545932 8.813007 10.686231 13.296653 48 H 7.740745 6.969865 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571460 9.171471 2.215261 10.154327 0.000000 46 H 8.520656 8.399925 4.799604 8.141211 4.297877 47 H 13.147744 11.232124 4.669340 11.549319 2.454356 48 H 10.575813 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680465640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3063 372. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000004111 -0.000002000 2 9 -0.000000189 -0.000003018 -0.000001915 3 9 0.000000250 0.000001947 -0.000002390 4 8 0.000000131 0.000001772 0.000000690 5 7 -0.000000265 -0.000001554 0.000003101 6 7 -0.000000024 -0.000000243 -0.000001321 7 7 -0.000000221 0.000000160 0.000004444 8 7 -0.000000326 -0.000001564 0.000005010 9 7 0.000000101 0.000003287 0.000002405 10 6 -0.000000029 0.000000047 -0.000000305 11 6 0.000000002 -0.000000480 -0.000002362 12 6 -0.000000245 -0.000001809 0.000001318 13 6 0.000000052 0.000000527 -0.000000932 14 6 0.000000277 0.000001469 -0.000003779 15 6 0.000000062 -0.000001348 -0.000001852 16 6 0.000000014 -0.000000950 -0.000001836 17 6 0.000000320 0.000002581 -0.000000452 18 6 -0.000000328 -0.000001562 -0.000000755 19 6 0.000000029 -0.000000572 -0.000002186 20 6 0.000000350 0.000003110 -0.000001085 21 6 -0.000000268 -0.000002691 0.000003444 22 6 -0.000000312 -0.000003665 -0.000001135 23 6 0.000000209 0.000001493 -0.000001867 24 6 -0.000000078 -0.000000510 -0.000000174 25 6 -0.000000275 0.000000110 0.000005480 26 6 0.000000202 -0.000001654 0.000000345 27 6 0.000000208 0.000001766 -0.000000222 28 6 -0.000000025 -0.000000686 0.000000374 29 6 0.000000634 0.000002771 0.000000990 30 6 0.000000116 0.000001479 0.000001198 31 6 -0.000000178 0.000002399 0.000001944 32 1 -0.000000019 -0.000001740 -0.000003172 33 1 -0.000000237 -0.000001988 0.000001966 34 1 -0.000000312 -0.000003369 0.000000526 35 1 0.000000366 0.000002732 -0.000002975 36 1 0.000000357 0.000002088 -0.000004171 37 1 0.000000311 0.000001051 -0.000005263 38 1 0.000000074 0.000001899 0.000002157 39 1 0.000000325 0.000003822 0.000000069 40 1 -0.000000049 -0.000001809 -0.000002851 41 1 0.000000438 0.000004696 -0.000000848 42 1 -0.000000468 -0.000004014 0.000002632 43 1 -0.000000390 -0.000004948 -0.000001083 44 1 -0.000000166 0.000001191 0.000006775 45 1 -0.000000362 -0.000003454 0.000000084 46 1 0.000000173 0.000002651 -0.000000195 47 1 -0.000000303 -0.000001723 0.000001174 48 1 0.000000289 0.000004412 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000060 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 19 38 Trust test= 0.00D+00 RLast= 5.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00331 0.00510 0.00548 Eigenvalues --- 0.00724 0.00986 0.01359 0.01379 0.01522 Eigenvalues --- 0.01645 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02349 Eigenvalues --- 0.02407 0.02467 0.02806 0.03662 0.03878 Eigenvalues --- 0.04842 0.04996 0.05142 0.05451 0.05629 Eigenvalues --- 0.05672 0.05916 0.06324 0.06593 0.06909 Eigenvalues --- 0.07655 0.08099 0.08354 0.09244 0.12798 Eigenvalues --- 0.14384 0.15331 0.15815 0.15974 0.15999 Eigenvalues --- 0.16001 0.16005 0.16008 0.16011 0.16015 Eigenvalues --- 0.16031 0.16059 0.16108 0.16393 0.17265 Eigenvalues --- 0.17923 0.19074 0.19244 0.21044 0.22028 Eigenvalues --- 0.22488 0.22860 0.23155 0.23602 0.23841 Eigenvalues --- 0.24124 0.24419 0.24619 0.24849 0.24971 Eigenvalues --- 0.25064 0.25398 0.26048 0.26260 0.27212 Eigenvalues --- 0.27597 0.28600 0.29071 0.30395 0.31569 Eigenvalues --- 0.32146 0.32769 0.33340 0.33556 0.34419 Eigenvalues --- 0.34440 0.34545 0.34597 0.34863 0.35281 Eigenvalues --- 0.35340 0.35376 0.35398 0.35534 0.35633 Eigenvalues --- 0.35694 0.35743 0.35847 0.35990 0.36213 Eigenvalues --- 0.36757 0.40033 0.41582 0.42073 0.42356 Eigenvalues --- 0.42744 0.43201 0.44762 0.45257 0.45972 Eigenvalues --- 0.46480 0.46669 0.46902 0.47172 0.47441 Eigenvalues --- 0.47947 0.48018 0.48557 0.50234 0.51339 Eigenvalues --- 0.52190 0.53006 0.54417 0.55173 0.59121 Eigenvalues --- 0.62818 0.64867 1.22045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.24407595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42321156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 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-3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.378674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455631 2.590383 2 9 0 -3.561668 -1.047580 1.718910 3 9 0 -6.947795 -0.992664 -1.521988 4 8 0 -0.807759 0.398527 -1.194511 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023179 0.196057 7 7 0 -2.030859 2.790811 -0.214903 8 7 0 -3.938693 3.410094 0.846408 9 7 0 8.794532 0.586771 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500841 0.250647 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970278 15 6 0 0.517465 -1.308914 0.858056 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439291 -0.162856 -1.786856 18 6 0 2.690350 -0.894905 1.029996 19 6 0 -5.271854 -1.035238 0.121275 20 6 0 -4.765941 -0.361746 -2.155281 21 6 0 -3.400446 2.371652 1.469803 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660447 -0.795984 -1.188873 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068673 3.618149 -0.172203 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132248 -0.415486 -0.932904 28 6 0 6.369734 -0.127331 0.707189 29 6 0 5.359251 -0.116863 -1.500659 30 6 0 6.491201 0.029708 -0.683635 31 6 0 7.755719 0.335795 -1.260865 32 1 0 -1.480743 -1.969851 1.007718 33 1 0 -0.388571 1.150083 1.200263 34 1 0 -1.755648 0.368897 2.023099 35 1 0 -0.120342 -1.965573 -1.733711 36 1 0 -1.752281 -2.572956 -1.399083 37 1 0 -0.343100 -3.381673 -0.694405 38 1 0 -1.067924 1.334588 -1.263359 39 1 0 -2.718018 0.172070 -2.524617 40 1 0 -5.975992 -1.370744 0.872261 41 1 0 -5.105987 -0.185768 -3.169059 42 1 0 -3.784170 1.870328 2.347763 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189260 4.403718 -0.904961 45 1 0 5.064150 -0.542775 2.339072 46 1 0 3.254119 -0.529261 -1.559050 47 1 0 7.242932 -0.013656 1.340670 48 1 0 5.451395 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053675 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945224 7 N 5.805429 4.562483 6.340301 2.859831 1.361122 8 N 6.986774 4.557879 5.835090 4.799754 2.196674 9 N 9.349130 12.933760 15.822807 9.619380 11.441340 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115644 6.372019 2.818553 5.004337 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342599 5.732921 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143464 4.581703 21 C 5.764660 3.432082 5.731765 4.208779 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997546 4.858939 24 C 3.975541 7.679560 11.131350 5.174378 6.776869 25 C 6.931855 5.058495 6.174877 4.064826 2.089907 26 C 4.687709 8.734152 12.415697 6.486356 7.792303 27 C 4.985254 8.162598 11.110694 5.013455 7.062874 28 C 6.062621 10.025128 13.530507 7.443749 8.886002 29 C 6.297770 9.529673 12.338188 6.196077 8.251318 30 C 6.763654 10.391966 13.503877 7.326107 9.099923 31 C 8.182347 11.784568 14.765714 8.563965 10.370420 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899673 2.520366 5.199145 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072075 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766025 5.400990 42 H 5.638283 2.993183 5.760227 4.855196 2.130670 43 H 2.443859 6.819031 11.099271 6.059639 6.589886 44 H 7.884372 6.061355 6.605169 4.668719 3.130922 45 H 4.404923 8.662804 12.625253 6.917483 7.887811 46 H 4.928049 7.580806 10.212500 4.182407 6.530083 47 H 6.755821 10.860545 14.509652 8.450483 9.722040 48 H 7.127429 10.038849 12.483706 6.421637 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620550 11.151689 13.295647 0.000000 10 C 3.259664 2.981939 4.402421 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609163 1.545997 13 C 4.680552 3.328955 4.134775 11.886603 1.529507 14 C 2.976543 5.407495 6.876428 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994397 2.566520 17 C 5.484109 3.630271 4.466481 12.256875 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697246 14.280862 3.858740 20 C 6.819291 4.602647 4.890936 13.600075 3.841631 21 C 6.177426 2.211266 1.325404 12.734971 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979749 14.531263 4.325160 24 C 2.452716 6.938482 8.890799 5.399652 5.567640 25 C 6.594110 1.327918 1.355651 12.343819 4.069053 26 C 3.742678 7.995498 9.863136 4.835584 6.807086 27 C 2.837544 6.984251 9.107201 4.835920 5.722692 28 C 4.879112 8.940681 10.899377 3.515397 7.935417 29 C 4.222036 8.044965 10.217628 3.514480 7.023152 30 C 5.079138 8.970447 11.070264 2.592837 8.037838 31 C 6.469269 10.143877 12.274005 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067217 3.309088 3.924177 11.201939 2.202354 35 H 2.752222 5.346030 7.080580 9.273049 2.816442 36 H 4.023679 5.499990 6.754222 11.015105 2.759811 37 H 3.183472 6.417010 7.837761 10.016460 3.494632 38 H 3.848570 2.036440 4.123125 9.902047 1.933723 39 H 5.242479 3.558760 4.831010 11.546988 2.716234 40 H 7.614925 5.836483 5.196890 15.126218 4.719978 41 H 7.550322 5.200334 5.515140 13.995547 4.713481 42 H 6.480818 3.238618 2.156113 13.287104 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321810 2.102270 2.148542 12.604393 4.910121 45 H 4.100917 8.244679 9.945069 5.638847 7.038271 46 H 2.461208 6.384403 8.546420 5.654464 5.008882 47 H 5.844826 9.812647 11.704490 3.497561 8.886341 48 H 4.853919 8.325637 10.558213 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017942 6.504865 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721851 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326702 8.411079 6.556640 5.516105 30 C 7.549432 8.155159 9.488342 7.656319 6.313021 31 C 8.920860 9.493142 10.793830 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708909 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337518 6.752515 8.532476 6.954344 4.842801 46 H 4.582425 5.548937 6.333400 4.472187 3.733568 47 H 8.292700 8.715861 10.397186 8.668040 6.866040 48 H 7.061069 7.838654 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126871 6.925433 4.114316 4.741021 22 C 6.649692 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567563 4.128009 7.414801 5.156951 4.759504 26 C 9.124060 9.107341 2.503344 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336199 10.121191 3.772431 11.691628 11.500084 29 C 9.524191 8.803316 3.759334 10.793261 10.149287 30 C 10.525038 9.993441 4.270586 11.838558 11.359676 31 C 11.874153 11.218448 5.693911 13.172232 12.572928 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134301 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537548 3.777305 4.084654 5.553789 4.932704 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551183 38 H 3.973645 2.853028 4.935053 5.020589 4.165141 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308338 4.620373 7.162572 3.951299 5.120882 43 H 7.562883 8.271686 2.221480 8.916126 9.540055 44 H 5.448911 4.657666 8.147961 5.913764 5.172898 45 H 9.206975 9.459183 2.733606 10.582727 10.810304 46 H 7.470490 6.707301 2.674824 8.704695 8.043936 47 H 11.248157 11.131647 4.647485 12.615483 12.512229 48 H 9.895994 8.927107 4.628948 11.105776 10.232506 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712758 8.830938 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218762 8.242291 0.000000 26 C 8.987825 3.009792 11.079723 1.404609 9.261131 27 C 8.383473 3.777861 9.803427 1.404076 8.288675 28 C 10.113501 4.392486 12.197024 2.426404 10.192422 29 C 9.578551 4.954244 11.045007 2.426765 9.313700 30 C 10.390702 5.209824 12.190143 2.806816 10.223975 31 C 11.664530 6.608725 13.464012 4.230153 11.363383 32 H 4.769426 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435857 5.188562 6.038414 4.135338 35 H 6.311347 4.899525 5.688370 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447317 37 H 6.865268 4.714136 5.933335 5.295420 7.529870 38 H 3.739830 5.586817 5.063216 5.681224 3.226184 39 H 4.610776 7.203545 3.373312 7.386083 4.187155 40 H 4.582141 8.530582 2.162912 10.014828 5.867918 41 H 5.564917 9.384275 2.144977 9.807311 5.253720 42 H 1.081380 6.874142 4.810138 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937995 8.440741 44 H 3.132634 8.506044 5.764050 8.849784 1.081015 45 H 8.994381 2.702509 11.292807 2.164357 9.474312 46 H 7.865905 4.051424 8.926234 2.148217 7.687785 47 H 10.908155 5.048811 13.172236 3.409707 11.036665 48 H 10.015834 5.899597 11.226523 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475924 7.220498 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374374 7.590610 6.620109 7.638411 38 H 6.928005 5.496704 7.831924 6.593300 7.692800 39 H 8.741980 7.057260 9.649945 8.147039 9.392507 40 H 11.161266 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507794 12.112839 10.597618 11.862484 42 H 9.276991 8.868901 10.477780 10.117382 10.870166 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867766 8.765272 10.700644 9.688526 10.625077 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546910 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879993 4.030822 2.562225 3.493756 3.465574 39 H 10.550973 4.312315 4.500840 4.652593 3.455860 40 H 14.000799 4.537019 6.138519 4.707662 6.436889 41 H 13.012944 5.811266 6.567304 6.204106 5.484941 42 H 12.187945 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681918 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829690 5.821926 6.887715 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032524 8.214597 48 H 2.673211 8.049073 7.047591 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716897 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268856 4.181595 43 H 6.855972 5.696008 6.559567 8.254984 9.370029 44 H 7.140241 8.292000 3.748075 4.555458 6.653480 45 H 8.034872 6.819068 7.355565 9.204814 11.167891 46 H 5.409835 4.671601 4.716081 6.090205 9.581978 47 H 9.745261 8.545932 8.813005 10.686227 13.296655 48 H 7.740745 6.969866 6.781614 8.171283 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464738 4.165596 9.284409 0.000000 45 H 11.571458 9.171472 2.215261 10.154324 0.000000 46 H 8.520650 8.399923 4.799604 8.141206 4.297877 47 H 13.147740 11.232123 4.669341 11.549314 2.454356 48 H 10.575806 10.630538 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935696 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679570332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3126 591. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000004130 -0.000002018 2 9 -0.000000164 -0.000003012 -0.000001979 3 9 0.000000257 0.000001945 -0.000002387 4 8 0.000000130 0.000001914 0.000000703 5 7 -0.000000301 -0.000001556 0.000002983 6 7 0.000000058 -0.000000249 -0.000001191 7 7 -0.000000099 0.000000150 0.000004302 8 7 -0.000000397 -0.000001652 0.000005054 9 7 0.000000130 0.000003285 0.000002381 10 6 -0.000000017 0.000000031 -0.000000249 11 6 0.000000041 -0.000000483 -0.000002327 12 6 -0.000000236 -0.000001863 0.000001281 13 6 0.000000085 0.000000574 -0.000000833 14 6 0.000000280 0.000001457 -0.000003777 15 6 -0.000000028 -0.000001356 -0.000001854 16 6 -0.000000013 -0.000000963 -0.000001717 17 6 0.000000253 0.000002601 -0.000000569 18 6 -0.000000062 -0.000001489 -0.000000877 19 6 0.000000023 -0.000000573 -0.000002216 20 6 0.000000308 0.000003098 -0.000001079 21 6 -0.000000329 -0.000002609 0.000003536 22 6 -0.000000259 -0.000003636 -0.000001271 23 6 0.000000228 0.000001504 -0.000001884 24 6 -0.000000053 -0.000000504 -0.000000161 25 6 -0.000000188 0.000000018 0.000005558 26 6 -0.000000234 -0.000001731 0.000000246 27 6 0.000000078 0.000001705 0.000000140 28 6 -0.000000140 -0.000000773 0.000001052 29 6 0.000000045 0.000002686 0.000000655 30 6 -0.000000044 0.000001446 0.000001204 31 6 0.000000571 0.000002590 0.000001619 32 1 -0.000000034 -0.000001739 -0.000003167 33 1 -0.000000261 -0.000001961 0.000001950 34 1 -0.000000315 -0.000003383 0.000000520 35 1 0.000000358 0.000002726 -0.000002970 36 1 0.000000356 0.000002085 -0.000004172 37 1 0.000000307 0.000001054 -0.000005264 38 1 0.000000104 0.000001897 0.000002166 39 1 0.000000320 0.000003814 0.000000068 40 1 -0.000000040 -0.000001811 -0.000002850 41 1 0.000000446 0.000004694 -0.000000836 42 1 -0.000000475 -0.000004017 0.000002632 43 1 -0.000000387 -0.000004951 -0.000001079 44 1 -0.000000167 0.000001206 0.000006753 45 1 -0.000000310 -0.000003437 0.000000005 46 1 0.000000263 0.000002667 -0.000000191 47 1 -0.000000155 -0.000001699 0.000001202 48 1 0.000000363 0.000004433 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000038 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 19 39 DE= -1.82D-12 DEPred=-1.38D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00549 Eigenvalues --- 0.00724 0.00986 0.01359 0.01379 0.01522 Eigenvalues --- 0.01647 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02347 Eigenvalues --- 0.02408 0.02467 0.02806 0.03671 0.03882 Eigenvalues --- 0.04834 0.04992 0.05136 0.05454 0.05629 Eigenvalues --- 0.05672 0.05914 0.06362 0.06615 0.06912 Eigenvalues --- 0.07660 0.08102 0.08355 0.09243 0.12799 Eigenvalues --- 0.14387 0.15330 0.15816 0.15974 0.15999 Eigenvalues --- 0.16001 0.16005 0.16008 0.16011 0.16014 Eigenvalues --- 0.16031 0.16060 0.16108 0.16391 0.17266 Eigenvalues --- 0.17912 0.19078 0.19244 0.21044 0.22028 Eigenvalues --- 0.22490 0.22866 0.23173 0.23619 0.23839 Eigenvalues --- 0.24127 0.24420 0.24622 0.24849 0.24970 Eigenvalues --- 0.25065 0.25398 0.26047 0.26263 0.27229 Eigenvalues --- 0.27590 0.28622 0.29113 0.30403 0.31539 Eigenvalues --- 0.32146 0.32770 0.33342 0.33553 0.34421 Eigenvalues --- 0.34440 0.34545 0.34598 0.34864 0.35296 Eigenvalues --- 0.35341 0.35376 0.35399 0.35533 0.35631 Eigenvalues --- 0.35694 0.35735 0.35844 0.35991 0.36198 Eigenvalues --- 0.36774 0.39963 0.41592 0.42189 0.42376 Eigenvalues --- 0.42719 0.43228 0.44769 0.45258 0.45975 Eigenvalues --- 0.46456 0.46665 0.46892 0.47161 0.47433 Eigenvalues --- 0.47947 0.48011 0.48556 0.50243 0.51310 Eigenvalues --- 0.52191 0.53006 0.54417 0.55162 0.59116 Eigenvalues --- 0.62807 0.64787 1.22075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.61947707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42351825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.466773D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561666 -1.047581 1.718909 3 9 0 -6.947795 -0.992666 -1.521986 4 8 0 -0.807759 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214903 8 7 0 -3.938698 3.410091 0.846407 9 7 0 8.794535 0.586765 -1.735848 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824391 0.434777 17 6 0 -3.439292 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400449 2.371650 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068677 3.618147 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969849 1.007718 33 1 0 -0.388573 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067925 1.334591 -1.263357 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975990 -1.370747 0.872261 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784172 1.870326 2.347762 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189265 4.403715 -0.904962 45 1 0 5.064150 -0.542775 2.339072 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242933 -0.013659 1.340670 48 1 0 5.451397 0.004607 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562483 6.340299 2.859829 1.361122 8 N 6.986774 4.557879 5.835086 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679559 11.131350 5.174380 6.776872 25 C 6.931854 5.058494 6.174873 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792306 27 C 4.985254 8.162598 11.110695 5.013457 7.062877 28 C 6.062621 10.025127 13.530508 7.443751 8.886006 29 C 6.297770 9.529672 12.338189 6.196079 8.251322 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784568 14.765716 8.563968 10.370426 32 H 2.792845 2.384663 6.102701 3.303322 4.044353 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520367 5.199144 36 H 4.846319 3.914400 5.431924 3.124690 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884372 6.061354 6.605164 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917484 7.887813 46 H 4.928049 7.580806 10.212501 4.182409 6.530086 47 H 6.755821 10.860545 14.509653 8.450485 9.722045 48 H 7.127429 10.038849 12.483708 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151696 13.295655 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328953 4.134772 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139328 4.254443 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025505 4.697243 14.280864 3.858739 20 C 6.819292 4.602644 4.890931 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531266 4.325160 24 C 2.452716 6.938486 8.890802 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343827 4.069051 26 C 3.742678 7.995502 9.863141 4.835585 6.807087 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940685 10.899383 3.515398 7.935418 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970452 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945839 5.917037 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080578 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015105 2.759812 37 H 3.183471 6.417009 7.837759 10.016458 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242481 3.558757 4.831006 11.546992 2.716234 40 H 7.614924 5.836482 5.196888 15.126219 4.719977 41 H 7.550324 5.200331 5.515135 13.995551 4.713482 42 H 6.480819 3.238618 2.156113 13.287109 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604402 4.910119 45 H 4.100917 8.244683 9.945073 5.638848 7.038272 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812652 11.704496 3.497562 8.886343 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313022 31 C 8.920861 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458173 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838657 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925435 4.114314 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147638 25 C 4.567561 4.128005 7.414804 5.156949 4.759500 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347197 2.967315 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162573 3.951297 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448908 4.657661 8.147964 5.913761 5.172893 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470491 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242295 0.000000 26 C 8.987828 3.009792 11.079724 1.404609 9.261136 27 C 8.383476 3.777861 9.803428 1.404076 8.288680 28 C 10.113505 4.392486 12.197026 2.426404 10.192428 29 C 9.578555 4.954244 11.045008 2.426765 9.313706 30 C 10.390706 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608725 13.464014 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927854 33 H 3.261329 3.777208 6.106375 4.773157 3.893321 34 H 2.650004 4.435857 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386085 4.187151 40 H 4.582140 8.530581 2.162913 10.014828 5.867916 41 H 5.564914 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874143 4.810135 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849788 1.081015 45 H 8.994384 2.702508 11.292807 2.164357 9.474316 46 H 7.865908 4.051424 8.926236 2.148217 7.687789 47 H 10.908160 5.048811 13.172238 3.409707 11.036671 48 H 10.015838 5.899597 11.226525 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238249 6.895625 6.475928 7.220501 34 H 6.981252 6.634799 8.246194 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374372 7.590608 6.620107 7.638409 38 H 6.928007 5.496707 7.831926 6.593304 7.692803 39 H 8.741983 7.057263 9.649948 8.147043 9.392511 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276994 8.868903 10.477784 10.117386 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765276 10.700650 9.688532 10.625084 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062388 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204106 5.484942 42 H 12.187950 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190724 5.964662 44 H 11.681927 6.870205 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575168 4.868595 6.223845 3.671578 47 H 2.674519 8.946510 7.721003 9.032525 8.214597 48 H 2.673212 8.049073 7.047595 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380134 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140238 8.291998 3.748073 4.555453 6.653478 45 H 8.034872 6.819066 7.355566 9.204816 11.167890 46 H 5.409835 4.671599 4.716084 6.090208 9.581978 47 H 9.745261 8.545930 8.813007 10.686230 13.296654 48 H 7.740745 6.969864 6.781618 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571459 9.171474 2.215261 10.154329 0.000000 46 H 8.520653 8.399926 4.799604 8.141210 4.297877 47 H 13.147742 11.232127 4.669340 11.549321 2.454356 48 H 10.575810 10.630542 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679918953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2349 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 615. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000004107 -0.000002016 2 9 -0.000000207 -0.000003000 -0.000001991 3 9 0.000000249 0.000001946 -0.000002389 4 8 0.000000128 0.000001732 0.000000677 5 7 -0.000000257 -0.000001549 0.000003124 6 7 0.000000052 -0.000000228 -0.000001255 7 7 -0.000000204 0.000000179 0.000004398 8 7 -0.000000320 -0.000001606 0.000005066 9 7 0.000000098 0.000003288 0.000002401 10 6 0.000000023 0.000000032 -0.000000265 11 6 0.000000009 -0.000000482 -0.000002370 12 6 -0.000000213 -0.000001838 0.000001330 13 6 0.000000079 0.000000522 -0.000000897 14 6 0.000000287 0.000001474 -0.000003777 15 6 -0.000000028 -0.000001372 -0.000001835 16 6 -0.000000005 -0.000000987 -0.000001700 17 6 0.000000269 0.000002590 -0.000000535 18 6 -0.000000160 -0.000001521 -0.000000844 19 6 0.000000046 -0.000000567 -0.000002193 20 6 0.000000330 0.000003105 -0.000001079 21 6 -0.000000346 -0.000002638 0.000003436 22 6 -0.000000292 -0.000003659 -0.000001206 23 6 0.000000221 0.000001503 -0.000001892 24 6 -0.000000039 -0.000000504 -0.000000161 25 6 -0.000000262 0.000000092 0.000005481 26 6 -0.000000129 -0.000001709 0.000000231 27 6 0.000000146 0.000001727 0.000000070 28 6 -0.000000104 -0.000000756 0.000000948 29 6 0.000000162 0.000002704 0.000000689 30 6 -0.000000071 0.000001442 0.000001226 31 6 0.000000442 0.000002543 0.000001668 32 1 -0.000000018 -0.000001734 -0.000003170 33 1 -0.000000240 -0.000001986 0.000001968 34 1 -0.000000317 -0.000003368 0.000000517 35 1 0.000000365 0.000002730 -0.000002977 36 1 0.000000352 0.000002089 -0.000004171 37 1 0.000000309 0.000001053 -0.000005264 38 1 0.000000066 0.000001931 0.000002156 39 1 0.000000342 0.000003828 0.000000066 40 1 -0.000000049 -0.000001809 -0.000002850 41 1 0.000000447 0.000004694 -0.000000836 42 1 -0.000000456 -0.000004016 0.000002622 43 1 -0.000000404 -0.000004949 -0.000001084 44 1 -0.000000169 0.000001214 0.000006753 45 1 -0.000000304 -0.000003435 0.000000024 46 1 0.000000239 0.000002666 -0.000000208 47 1 -0.000000184 -0.000001698 0.000001166 48 1 0.000000370 0.000004434 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000026 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 19 40 Trust test= 0.00D+00 RLast= 4.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00549 Eigenvalues --- 0.00724 0.00986 0.01358 0.01380 0.01522 Eigenvalues --- 0.01645 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02346 Eigenvalues --- 0.02408 0.02467 0.02807 0.03666 0.03879 Eigenvalues --- 0.04845 0.04995 0.05143 0.05451 0.05628 Eigenvalues --- 0.05672 0.05915 0.06400 0.06594 0.06918 Eigenvalues --- 0.07657 0.08107 0.08354 0.09243 0.12799 Eigenvalues --- 0.14381 0.15327 0.15814 0.15974 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16011 0.16014 Eigenvalues --- 0.16032 0.16059 0.16107 0.16394 0.17270 Eigenvalues --- 0.17920 0.19077 0.19245 0.21044 0.22028 Eigenvalues --- 0.22489 0.22855 0.23156 0.23607 0.23836 Eigenvalues --- 0.24127 0.24418 0.24630 0.24847 0.24970 Eigenvalues --- 0.25066 0.25400 0.26045 0.26265 0.27223 Eigenvalues --- 0.27601 0.28632 0.29087 0.30403 0.31548 Eigenvalues --- 0.32146 0.32782 0.33330 0.33564 0.34425 Eigenvalues --- 0.34440 0.34546 0.34598 0.34864 0.35297 Eigenvalues --- 0.35341 0.35377 0.35400 0.35533 0.35631 Eigenvalues --- 0.35695 0.35733 0.35843 0.35993 0.36195 Eigenvalues --- 0.36772 0.40022 0.41603 0.42218 0.42368 Eigenvalues --- 0.42766 0.43221 0.44777 0.45256 0.45971 Eigenvalues --- 0.46455 0.46663 0.46890 0.47157 0.47431 Eigenvalues --- 0.47952 0.48003 0.48548 0.50238 0.51305 Eigenvalues --- 0.52200 0.53011 0.54415 0.55177 0.59118 Eigenvalues --- 0.62781 0.64891 1.22109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.34230097D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42164290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 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0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.071293D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561669 -1.047580 1.718910 3 9 0 -6.947795 -0.992665 -1.521989 4 8 0 -0.807759 0.398527 -1.194511 5 7 0 -2.257175 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030859 2.790812 -0.214902 8 7 0 -3.938694 3.410094 0.846409 9 7 0 8.794533 0.586769 -1.735849 10 6 0 -1.523915 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308914 0.858056 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439291 -0.162856 -1.786856 18 6 0 2.690350 -0.894905 1.029996 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765941 -0.361747 -2.155281 21 6 0 -3.400446 2.371651 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188874 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068673 3.618149 -0.172202 26 6 0 5.138368 -0.425961 1.262437 27 6 0 4.132248 -0.415487 -0.932905 28 6 0 6.369734 -0.127331 0.707190 29 6 0 5.359252 -0.116865 -1.500659 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755720 0.335794 -1.260866 32 1 0 -1.480742 -1.969851 1.007718 33 1 0 -0.388572 1.150083 1.200264 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965572 -1.733711 36 1 0 -1.752281 -2.572955 -1.399084 37 1 0 -0.343100 -3.381673 -0.694405 38 1 0 -1.067925 1.334589 -1.263358 39 1 0 -2.718018 0.172070 -2.524617 40 1 0 -5.975992 -1.370745 0.872260 41 1 0 -5.105987 -0.185768 -3.169059 42 1 0 -3.784171 1.870327 2.347763 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189260 4.403718 -0.904959 45 1 0 5.064149 -0.542773 2.339072 46 1 0 3.254119 -0.529263 -1.559050 47 1 0 7.242932 -0.013655 1.340670 48 1 0 5.451396 0.004607 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053675 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123537 4.945224 7 N 5.805429 4.562483 6.340302 2.859831 1.361122 8 N 6.986774 4.557879 5.835091 4.799754 2.196674 9 N 9.349131 12.933761 15.822808 9.619382 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372335 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115644 6.372018 2.818554 5.004337 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342599 5.732921 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143464 4.581704 21 C 5.764660 3.432082 5.731765 4.208779 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679560 11.131350 5.174379 6.776870 25 C 6.931854 5.058495 6.174878 4.064826 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792303 27 C 4.985254 8.162599 11.110694 5.013455 7.062875 28 C 6.062621 10.025128 13.530507 7.443749 8.886002 29 C 6.297770 9.529673 12.338188 6.196078 8.251319 30 C 6.763655 10.391967 13.503878 7.326108 9.099924 31 C 8.182347 11.784569 14.765715 8.563966 10.370422 32 H 2.792845 2.384666 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199145 36 H 4.846319 3.914401 5.431923 3.124689 5.125771 37 H 3.964988 4.650942 7.072075 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766025 5.400991 42 H 5.638282 2.993182 5.760227 4.855195 2.130670 43 H 2.443859 6.819031 11.099271 6.059638 6.589885 44 H 7.884372 6.061355 6.605169 4.668719 3.130922 45 H 4.404923 8.662804 12.625253 6.917483 7.887810 46 H 4.928049 7.580807 10.212500 4.182408 6.530084 47 H 6.755821 10.860546 14.509652 8.450483 9.722041 48 H 7.127429 10.038850 12.483706 6.421638 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328955 4.134775 11.886605 1.529507 14 C 2.976543 5.407495 6.876428 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139330 4.254445 12.994399 2.566520 17 C 5.484110 3.630271 4.466482 12.256876 2.548566 18 C 1.377986 6.117524 7.906386 6.863403 4.428453 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819291 4.602648 4.890937 13.600076 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937067 7.764894 4.747996 23 C 7.395713 5.194962 4.979749 14.531264 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343821 4.069053 26 C 3.742678 7.995498 9.863136 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879112 8.940681 10.899378 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514481 7.023152 30 C 5.079138 8.970448 11.070265 2.592838 8.037838 31 C 6.469270 10.143879 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499990 6.754222 11.015106 2.759811 37 H 3.183471 6.417010 7.837761 10.016460 3.494632 38 H 3.848570 2.036440 4.123125 9.902048 1.933723 39 H 5.242479 3.558761 4.831011 11.546989 2.716234 40 H 7.614925 5.836484 5.196890 15.126219 4.719978 41 H 7.550322 5.200334 5.515141 13.995548 4.713481 42 H 6.480819 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264599 8.658625 7.724109 5.755685 44 H 7.321811 2.102270 2.148542 12.604395 4.910121 45 H 4.100917 8.244678 9.945069 5.638848 7.038271 46 H 2.461207 6.384405 8.546421 5.654465 5.008882 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325640 10.558215 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074039 2.795723 5.164141 6.528371 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017942 6.504865 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132301 5.283691 4.131877 28 C 7.355722 7.865976 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411079 6.556639 5.516104 30 C 7.549432 8.155160 9.488342 7.656319 6.313022 31 C 8.920861 9.493144 10.793831 8.952484 7.719276 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718036 3.426279 5.354582 7.007305 42 H 4.941455 2.866094 3.708909 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337518 6.752514 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333401 4.472186 3.733567 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701080 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126871 6.925433 4.114316 4.741021 22 C 6.649692 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567563 4.128009 7.414802 5.156952 4.759505 26 C 9.124060 9.107341 2.503344 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336199 10.121191 3.772431 11.691628 11.500084 29 C 9.524191 8.803316 3.759334 10.793261 10.149287 30 C 10.525038 9.993441 4.270586 11.838559 11.359676 31 C 11.874155 11.218449 5.693912 13.172233 12.572929 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134301 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199188 4.727616 4.237009 5.201401 35 H 4.537548 3.777305 4.084654 5.553788 4.932703 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597894 4.284787 5.519393 5.551183 38 H 3.973645 2.853028 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308337 4.620373 7.162572 3.951298 5.120882 43 H 7.562883 8.271686 2.221480 8.916126 9.540055 44 H 5.448911 4.657666 8.147961 5.913764 5.172899 45 H 9.206975 9.459182 2.733606 10.582727 10.810303 46 H 7.470490 6.707301 2.674824 8.704695 8.043936 47 H 11.248157 11.131647 4.647485 12.615483 12.512229 48 H 9.895995 8.927107 4.628949 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712758 8.830938 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218763 8.242292 0.000000 26 C 8.987825 3.009792 11.079723 1.404609 9.261131 27 C 8.383474 3.777861 9.803427 1.404076 8.288677 28 C 10.113501 4.392486 12.197025 2.426405 10.192422 29 C 9.578552 4.954244 11.045007 2.426765 9.313702 30 C 10.390703 5.209824 12.190144 2.806816 10.223976 31 C 11.664532 6.608725 13.464013 4.230154 11.363385 32 H 4.769426 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777206 6.106376 4.773154 3.893322 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447317 37 H 6.865268 4.714136 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681224 3.226184 39 H 4.610777 7.203545 3.373311 7.386083 4.187156 40 H 4.582141 8.530582 2.162913 10.014828 5.867918 41 H 5.564918 9.384275 2.144977 9.807311 5.253721 42 H 1.081380 6.874142 4.810138 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764051 8.849785 1.081015 45 H 8.994380 2.702509 11.292807 2.164357 9.474311 46 H 7.865907 4.051424 8.926234 2.148217 7.687787 47 H 10.908155 5.048812 13.172237 3.409708 11.036665 48 H 10.015835 5.899598 11.226524 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475925 7.220498 34 H 6.981251 6.634798 8.246192 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590609 6.620108 7.638410 38 H 6.928005 5.496705 7.831924 6.593301 7.692801 39 H 8.741980 7.057260 9.649945 8.147039 9.392508 40 H 11.161266 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507794 12.112839 10.597618 11.862485 42 H 9.276992 8.868902 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867766 8.765273 10.700644 9.688528 10.625079 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562225 3.493756 3.465574 39 H 10.550974 4.312315 4.500840 4.652593 3.455859 40 H 14.000800 4.537019 6.138519 4.707663 6.436888 41 H 13.012944 5.811266 6.567304 6.204106 5.484941 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190723 5.964662 44 H 11.681920 6.870207 4.781418 5.187346 7.118493 45 H 4.579955 6.829690 5.821925 6.887715 6.744692 46 H 4.593653 5.575168 4.868594 6.223845 3.671577 47 H 2.674519 8.946511 7.721000 9.032524 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944092 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268856 4.181594 43 H 6.855972 5.696007 6.559567 8.254983 9.370029 44 H 7.140241 8.292001 3.748075 4.555459 6.653481 45 H 8.034872 6.819068 7.355564 9.204814 11.167891 46 H 5.409834 4.671599 4.716083 6.090205 9.581978 47 H 9.745261 8.545932 8.813005 10.686227 13.296655 48 H 7.740745 6.969865 6.781616 8.171284 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464739 4.165596 9.284409 0.000000 45 H 11.571458 9.171472 2.215261 10.154323 0.000000 46 H 8.520650 8.399924 4.799604 8.141208 4.297877 47 H 13.147740 11.232124 4.669341 11.549314 2.454356 48 H 10.575807 10.630540 6.335602 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935696 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678808074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000004126 -0.000002058 2 9 -0.000000165 -0.000003007 -0.000002017 3 9 0.000000266 0.000001946 -0.000002384 4 8 0.000000143 0.000001919 0.000000716 5 7 -0.000000286 -0.000001568 0.000002978 6 7 -0.000000000 -0.000000257 -0.000001204 7 7 -0.000000102 0.000000169 0.000004293 8 7 -0.000000389 -0.000001668 0.000005072 9 7 0.000000309 0.000003328 0.000002301 10 6 0.000000004 0.000000030 -0.000000254 11 6 0.000000075 -0.000000485 -0.000002308 12 6 -0.000000225 -0.000001881 0.000001272 13 6 0.000000080 0.000000576 -0.000000822 14 6 0.000000281 0.000001461 -0.000003772 15 6 -0.000000061 -0.000001360 -0.000001836 16 6 -0.000000021 -0.000000976 -0.000001663 17 6 0.000000237 0.000002604 -0.000000594 18 6 -0.000000053 -0.000001485 -0.000000898 19 6 0.000000034 -0.000000567 -0.000002227 20 6 0.000000300 0.000003094 -0.000001066 21 6 -0.000000368 -0.000002577 0.000003530 22 6 -0.000000269 -0.000003644 -0.000001222 23 6 0.000000223 0.000001503 -0.000001892 24 6 -0.000000010 -0.000000493 -0.000000192 25 6 -0.000000182 0.000000008 0.000005552 26 6 -0.000000157 -0.000001710 0.000000193 27 6 0.000000191 0.000001729 0.000000107 28 6 -0.000000079 -0.000000731 0.000000732 29 6 0.000000327 0.000002724 0.000000834 30 6 0.000000217 0.000001510 0.000001065 31 6 -0.000000275 0.000002386 0.000002004 32 1 -0.000000031 -0.000001738 -0.000003172 33 1 -0.000000268 -0.000001959 0.000001949 34 1 -0.000000320 -0.000003382 0.000000521 35 1 0.000000357 0.000002724 -0.000002970 36 1 0.000000355 0.000002085 -0.000004174 37 1 0.000000304 0.000001056 -0.000005265 38 1 0.000000101 0.000001902 0.000002161 39 1 0.000000324 0.000003813 0.000000074 40 1 -0.000000042 -0.000001810 -0.000002852 41 1 0.000000450 0.000004695 -0.000000834 42 1 -0.000000470 -0.000004019 0.000002634 43 1 -0.000000376 -0.000004952 -0.000001059 44 1 -0.000000166 0.000001203 0.000006754 45 1 -0.000000311 -0.000003441 0.000000035 46 1 0.000000241 0.000002666 -0.000000205 47 1 -0.000000228 -0.000001710 0.000001177 48 1 0.000000334 0.000004422 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000034 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 19 41 Trust test= 0.00D+00 RLast= 4.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00549 Eigenvalues --- 0.00723 0.00986 0.01359 0.01380 0.01522 Eigenvalues --- 0.01647 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02344 Eigenvalues --- 0.02409 0.02467 0.02807 0.03675 0.03882 Eigenvalues --- 0.04836 0.04992 0.05135 0.05455 0.05628 Eigenvalues --- 0.05672 0.05915 0.06430 0.06615 0.06920 Eigenvalues --- 0.07664 0.08108 0.08355 0.09243 0.12799 Eigenvalues --- 0.14384 0.15323 0.15814 0.15974 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16015 Eigenvalues --- 0.16032 0.16061 0.16105 0.16389 0.17272 Eigenvalues --- 0.17908 0.19079 0.19247 0.21040 0.22027 Eigenvalues --- 0.22486 0.22853 0.23169 0.23624 0.23832 Eigenvalues --- 0.24130 0.24418 0.24631 0.24847 0.24970 Eigenvalues --- 0.25069 0.25402 0.26045 0.26268 0.27236 Eigenvalues --- 0.27591 0.28647 0.29138 0.30410 0.31533 Eigenvalues --- 0.32146 0.32770 0.33322 0.33564 0.34425 Eigenvalues --- 0.34441 0.34546 0.34599 0.34865 0.35294 Eigenvalues --- 0.35343 0.35376 0.35401 0.35532 0.35629 Eigenvalues --- 0.35697 0.35728 0.35845 0.35995 0.36191 Eigenvalues --- 0.36788 0.39993 0.41575 0.42226 0.42386 Eigenvalues --- 0.42705 0.43225 0.44766 0.45270 0.45984 Eigenvalues --- 0.46463 0.46665 0.46892 0.47155 0.47435 Eigenvalues --- 0.47953 0.48025 0.48546 0.50229 0.51287 Eigenvalues --- 0.52199 0.53011 0.54408 0.55161 0.59118 Eigenvalues --- 0.62769 0.64786 1.22043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.21234871D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42379843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 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D102 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.899106D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561666 -1.047582 1.718909 3 9 0 -6.947795 -0.992666 -1.521987 4 8 0 -0.807759 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214903 8 7 0 -3.938698 3.410091 0.846407 9 7 0 8.794535 0.586764 -1.735848 10 6 0 -1.523914 -0.145689 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829436 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400449 2.371650 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068677 3.618147 -0.172204 26 6 0 5.138370 -0.425964 1.262437 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369735 -0.127334 0.707190 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969849 1.007718 33 1 0 -0.388573 1.150086 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343098 -3.381671 -0.694406 38 1 0 -1.067925 1.334592 -1.263357 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975990 -1.370748 0.872261 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784173 1.870326 2.347762 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189265 4.403715 -0.904962 45 1 0 5.064151 -0.542776 2.339072 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242933 -0.013660 1.340670 48 1 0 5.451397 0.004608 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304182 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562483 6.340299 2.859829 1.361122 8 N 6.986774 4.557879 5.835086 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679559 11.131350 5.174380 6.776873 25 C 6.931854 5.058495 6.174874 4.064824 2.089907 26 C 4.687709 8.734151 12.415698 6.486358 7.792307 27 C 4.985254 8.162598 11.110695 5.013457 7.062877 28 C 6.062621 10.025127 13.530508 7.443751 8.886007 29 C 6.297770 9.529672 12.338189 6.196079 8.251322 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784568 14.765716 8.563968 10.370426 32 H 2.792845 2.384663 6.102701 3.303322 4.044353 33 H 3.169610 3.894516 7.417912 2.544700 2.078344 34 H 3.160729 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520367 5.199144 36 H 4.846319 3.914399 5.431924 3.124690 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766027 5.400988 42 H 5.638283 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884372 6.061355 6.605164 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212501 4.182409 6.530086 47 H 6.755821 10.860545 14.509653 8.450485 9.722046 48 H 7.127429 10.038849 12.483708 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151696 13.295655 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328953 4.134773 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377986 6.117526 7.906389 6.863402 4.428454 19 C 6.873154 5.025506 4.697243 14.280864 3.858739 20 C 6.819292 4.602644 4.890931 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531266 4.325160 24 C 2.452716 6.938486 8.890803 5.399652 5.567641 25 C 6.594111 1.327919 1.355652 12.343827 4.069051 26 C 3.742678 7.995503 9.863142 4.835584 6.807087 27 C 2.837544 6.984255 9.107206 4.835921 5.722693 28 C 4.879112 8.940686 10.899384 3.515398 7.935418 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970453 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080578 9.273049 2.816442 36 H 4.023679 5.499988 6.754220 11.015105 2.759812 37 H 3.183470 6.417009 7.837760 10.016458 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242481 3.558756 4.831006 11.546992 2.716234 40 H 7.614924 5.836483 5.196889 15.126218 4.719977 41 H 7.550324 5.200331 5.515135 13.995551 4.713482 42 H 6.480820 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604402 4.910119 45 H 4.100917 8.244683 9.945074 5.638848 7.038273 46 H 2.461208 6.384406 8.546423 5.654464 5.008883 47 H 5.844826 9.812653 11.704497 3.497562 8.886343 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160035 6.687952 8.310174 6.611822 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865979 9.434869 7.672176 5.972264 29 C 6.590918 7.326705 8.411080 6.556639 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920860 9.493146 10.793832 8.952482 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458173 4.456062 4.813132 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954344 4.842800 46 H 4.582425 5.548940 6.333401 4.472186 3.733568 47 H 8.292701 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838657 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925435 4.114314 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567561 4.128004 7.414804 5.156949 4.759500 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700101 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162574 3.951298 5.120879 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448909 4.657660 8.147964 5.913761 5.172892 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242295 0.000000 26 C 8.987829 3.009792 11.079724 1.404609 9.261136 27 C 8.383477 3.777861 9.803428 1.404076 8.288680 28 C 10.113506 4.392486 12.197026 2.426404 10.192428 29 C 9.578555 4.954244 11.045008 2.426765 9.313706 30 C 10.390707 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608725 13.464014 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927854 33 H 3.261329 3.777209 6.106375 4.773157 3.893321 34 H 2.650004 4.435857 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187150 40 H 4.582141 8.530581 2.162913 10.014828 5.867916 41 H 5.564914 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874144 4.810136 8.374910 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849788 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474317 46 H 7.865908 4.051424 8.926235 2.148217 7.687788 47 H 10.908161 5.048811 13.172238 3.409707 11.036672 48 H 10.015838 5.899597 11.226525 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238249 6.895626 6.475928 7.220502 34 H 6.981253 6.634799 8.246194 7.954537 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674140 37 H 6.527782 5.374372 7.590607 6.620107 7.638408 38 H 6.928007 5.496707 7.831926 6.593304 7.692803 39 H 8.741983 7.057263 9.649948 8.147043 9.392511 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276995 8.868904 10.477785 10.117386 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765276 10.700651 9.688533 10.625085 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537017 6.138519 4.707662 6.436887 41 H 13.012947 5.811266 6.567303 6.204105 5.484942 42 H 12.187951 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585019 5.190724 5.964662 44 H 11.681927 6.870205 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744692 46 H 4.593653 5.575168 4.868595 6.223846 3.671578 47 H 2.674519 8.946510 7.721004 9.032526 8.214596 48 H 2.673212 8.049073 7.047595 8.556579 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380134 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140238 8.291998 3.748073 4.555452 6.653479 45 H 8.034871 6.819066 7.355566 9.204817 11.167890 46 H 5.409835 4.671599 4.716084 6.090208 9.581978 47 H 9.745260 8.545930 8.813008 10.686230 13.296655 48 H 7.740745 6.969864 6.781618 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464732 4.165596 9.284412 0.000000 45 H 11.571460 9.171475 2.215261 10.154330 0.000000 46 H 8.520653 8.399926 4.799604 8.141209 4.297877 47 H 13.147743 11.232128 4.669340 11.549322 2.454356 48 H 10.575810 10.630542 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679917195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000004104 -0.000002037 2 9 -0.000000213 -0.000002997 -0.000001995 3 9 0.000000256 0.000001947 -0.000002388 4 8 0.000000118 0.000001725 0.000000678 5 7 -0.000000254 -0.000001542 0.000003120 6 7 0.000000010 -0.000000235 -0.000001275 7 7 -0.000000221 0.000000183 0.000004405 8 7 -0.000000322 -0.000001612 0.000005072 9 7 0.000000215 0.000003316 0.000002347 10 6 0.000000027 0.000000042 -0.000000266 11 6 0.000000035 -0.000000485 -0.000002357 12 6 -0.000000205 -0.000001846 0.000001332 13 6 0.000000081 0.000000520 -0.000000902 14 6 0.000000285 0.000001474 -0.000003774 15 6 -0.000000035 -0.000001375 -0.000001827 16 6 -0.000000000 -0.000000990 -0.000001689 17 6 0.000000266 0.000002591 -0.000000539 18 6 -0.000000158 -0.000001523 -0.000000829 19 6 0.000000043 -0.000000566 -0.000002201 20 6 0.000000335 0.000003104 -0.000001077 21 6 -0.000000354 -0.000002629 0.000003436 22 6 -0.000000307 -0.000003665 -0.000001175 23 6 0.000000212 0.000001501 -0.000001887 24 6 -0.000000054 -0.000000503 -0.000000182 25 6 -0.000000240 0.000000090 0.000005471 26 6 -0.000000018 -0.000001692 0.000000290 27 6 0.000000184 0.000001746 -0.000000044 28 6 -0.000000074 -0.000000721 0.000000650 29 6 0.000000397 0.000002734 0.000000868 30 6 0.000000192 0.000001507 0.000001098 31 6 -0.000000134 0.000002403 0.000001933 32 1 -0.000000015 -0.000001730 -0.000003177 33 1 -0.000000242 -0.000001984 0.000001970 34 1 -0.000000318 -0.000003363 0.000000515 35 1 0.000000365 0.000002729 -0.000002978 36 1 0.000000351 0.000002088 -0.000004173 37 1 0.000000308 0.000001052 -0.000005266 38 1 0.000000064 0.000001929 0.000002155 39 1 0.000000347 0.000003829 0.000000067 40 1 -0.000000048 -0.000001809 -0.000002849 41 1 0.000000447 0.000004694 -0.000000838 42 1 -0.000000456 -0.000004023 0.000002623 43 1 -0.000000393 -0.000004948 -0.000001074 44 1 -0.000000171 0.000001216 0.000006754 45 1 -0.000000326 -0.000003440 0.000000048 46 1 0.000000210 0.000002658 -0.000000203 47 1 -0.000000248 -0.000001712 0.000001186 48 1 0.000000315 0.000004418 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000034 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 19 42 Trust test= 0.00D+00 RLast= 5.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00219 0.00329 0.00510 0.00549 Eigenvalues --- 0.00723 0.00986 0.01358 0.01380 0.01522 Eigenvalues --- 0.01645 0.01801 0.01878 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02342 Eigenvalues --- 0.02409 0.02468 0.02808 0.03670 0.03879 Eigenvalues --- 0.04847 0.04997 0.05144 0.05451 0.05629 Eigenvalues --- 0.05672 0.05915 0.06460 0.06593 0.06926 Eigenvalues --- 0.07661 0.08113 0.08354 0.09244 0.12799 Eigenvalues --- 0.14381 0.15320 0.15809 0.15974 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16019 Eigenvalues --- 0.16033 0.16064 0.16104 0.16395 0.17276 Eigenvalues --- 0.17920 0.19075 0.19249 0.21032 0.22027 Eigenvalues --- 0.22484 0.22864 0.23157 0.23609 0.23834 Eigenvalues --- 0.24134 0.24420 0.24637 0.24848 0.24970 Eigenvalues --- 0.25070 0.25403 0.26044 0.26269 0.27236 Eigenvalues --- 0.27604 0.28654 0.29106 0.30410 0.31555 Eigenvalues --- 0.32147 0.32766 0.33313 0.33573 0.34429 Eigenvalues --- 0.34441 0.34546 0.34599 0.34866 0.35288 Eigenvalues --- 0.35347 0.35376 0.35399 0.35531 0.35627 Eigenvalues --- 0.35700 0.35721 0.35845 0.35997 0.36196 Eigenvalues --- 0.36783 0.40079 0.41565 0.42174 0.42370 Eigenvalues --- 0.42751 0.43215 0.44766 0.45282 0.45993 Eigenvalues --- 0.46451 0.46668 0.46896 0.47163 0.47437 Eigenvalues --- 0.47956 0.48019 0.48548 0.50215 0.51293 Eigenvalues --- 0.52204 0.53012 0.54414 0.55178 0.59130 Eigenvalues --- 0.62759 0.64892 1.22015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.98255527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41903107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.930920D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561669 -1.047580 1.718909 3 9 0 -6.947794 -0.992665 -1.521991 4 8 0 -0.807759 0.398528 -1.194510 5 7 0 -2.257176 1.996786 0.867207 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214900 8 7 0 -3.938695 3.410093 0.846411 9 7 0 8.794533 0.586767 -1.735849 10 6 0 -1.523915 -0.145691 -0.105717 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428440 0.829434 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939336 -0.824391 0.434776 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035239 0.121274 20 6 0 -4.765940 -0.361746 -2.155282 21 6 0 -3.400447 2.371650 1.469805 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188875 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618149 -0.172200 26 6 0 5.138368 -0.425958 1.262437 27 6 0 4.132249 -0.415491 -0.932905 28 6 0 6.369733 -0.127328 0.707189 29 6 0 5.359253 -0.116869 -1.500660 30 6 0 6.491202 0.029706 -0.683636 31 6 0 7.755719 0.335793 -1.260866 32 1 0 -1.480742 -1.969851 1.007718 33 1 0 -0.388572 1.150083 1.200265 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752281 -2.572955 -1.399084 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263357 39 1 0 -2.718017 0.172071 -2.524617 40 1 0 -5.975992 -1.370745 0.872259 41 1 0 -5.105985 -0.185767 -3.169060 42 1 0 -3.784172 1.870325 2.347764 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189261 4.403719 -0.904957 45 1 0 5.064149 -0.542766 2.339072 46 1 0 3.254120 -0.529269 -1.559051 47 1 0 7.242931 -0.013649 1.340670 48 1 0 5.451397 0.004600 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053675 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123537 4.945225 7 N 5.805428 4.562483 6.340302 2.859831 1.361122 8 N 6.986773 4.557878 5.835090 4.799754 2.196674 9 N 9.349130 12.933761 15.822806 9.619381 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372335 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115644 6.372018 2.818554 5.004337 15 C 1.755668 4.177165 7.841858 2.980706 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620152 18 C 2.543036 6.291714 9.970758 4.342599 5.732922 19 C 6.533214 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143464 4.581704 21 C 5.764659 3.432081 5.731765 4.208779 1.345629 22 C 1.710343 6.015026 10.141190 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997546 4.858939 24 C 3.975541 7.679561 11.131349 5.174378 6.776871 25 C 6.931853 5.058494 6.174878 4.064826 2.089907 26 C 4.687709 8.734153 12.415696 6.486355 7.792302 27 C 4.985254 8.162600 11.110694 5.013457 7.062878 28 C 6.062621 10.025128 13.530506 7.443748 8.886002 29 C 6.297770 9.529674 12.338188 6.196079 8.251322 30 C 6.763654 10.391967 13.503877 7.326108 9.099925 31 C 8.182347 11.784569 14.765713 8.563965 10.370423 32 H 2.792845 2.384666 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899672 2.520366 5.199145 36 H 4.846319 3.914401 5.431923 3.124689 5.125771 37 H 3.964989 4.650943 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954295 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766025 5.400991 42 H 5.638282 2.993181 5.760227 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059638 6.589885 44 H 7.884371 6.061354 6.605169 4.668720 3.130922 45 H 4.404923 8.662804 12.625252 6.917481 7.887808 46 H 4.928049 7.580808 10.212500 4.182411 6.530089 47 H 6.755821 10.860546 14.509651 8.450481 9.722039 48 H 7.127429 10.038851 12.483706 6.421640 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402421 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328955 4.134775 11.886604 1.529507 14 C 2.976543 5.407495 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994398 2.566520 17 C 5.484109 3.630272 4.466482 12.256874 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280863 3.858740 20 C 6.819291 4.602648 4.890937 13.600074 3.841631 21 C 6.177427 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444844 7.937067 7.764893 4.747996 23 C 7.395712 5.194962 4.979749 14.531263 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594111 1.327919 1.355652 12.343822 4.069053 26 C 3.742678 7.995497 9.863136 4.835584 6.807085 27 C 2.837544 6.984256 9.107206 4.835920 5.722694 28 C 4.879112 8.940680 10.899377 3.515397 7.935416 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274008 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938223 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346031 7.080580 9.273049 2.816442 36 H 4.023678 5.499990 6.754222 11.015104 2.759812 37 H 3.183471 6.417010 7.837761 10.016458 3.494632 38 H 3.848570 2.036441 4.123125 9.902048 1.933723 39 H 5.242479 3.558761 4.831011 11.546987 2.716234 40 H 7.614925 5.836483 5.196889 15.126218 4.719978 41 H 7.550321 5.200335 5.515141 13.995546 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264598 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604396 4.910121 45 H 4.100917 8.244675 9.945066 5.638847 7.038270 46 H 2.461208 6.384410 8.546426 5.654464 5.008885 47 H 5.844826 9.812645 11.704489 3.497561 8.886340 48 H 4.853919 8.325644 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175511 3.077217 1.395167 3.820732 4.503000 17 C 3.561827 3.647655 1.396626 3.591317 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074039 2.795723 5.164141 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017942 6.504865 6.180434 26 C 6.160035 6.687949 8.310173 6.611824 4.721851 27 C 5.227209 6.046809 7.132302 5.283690 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972265 29 C 6.590918 7.326705 8.411080 6.556638 5.516105 30 C 7.549432 8.155160 9.488342 7.656318 6.313021 31 C 8.920860 9.493144 10.793830 8.952482 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692128 3.769317 3.741920 39 H 3.744260 3.893809 2.131707 3.594441 4.909596 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718036 3.426279 5.354582 7.007305 42 H 4.941455 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337518 6.752512 8.532475 6.954345 4.842801 46 H 4.582425 5.548942 6.333402 4.472184 3.733568 47 H 8.292700 8.715860 10.397186 8.668041 6.866040 48 H 7.061069 7.838659 8.701081 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125670 2.427395 0.000000 21 C 3.402406 4.126872 6.925433 4.114316 4.741021 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779543 1.463873 9.287802 9.147636 25 C 4.567563 4.128010 7.414802 5.156951 4.759505 26 C 9.124060 9.107340 2.503344 10.490291 10.477607 27 C 8.196843 7.623731 2.482315 9.483277 8.981919 28 C 10.336199 10.121190 3.772431 11.691628 11.500083 29 C 9.524192 8.803317 3.759334 10.793262 10.149287 30 C 10.525039 9.993441 4.270586 11.838559 11.359675 31 C 11.874154 11.218447 5.693911 13.172232 12.572927 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134301 4.466943 3.700099 5.457682 5.718975 34 H 2.952152 4.199188 4.727616 4.237009 5.201401 35 H 4.537547 3.777304 4.084654 5.553788 4.932703 36 H 3.347197 2.967314 5.334159 4.130793 3.813584 37 H 4.554959 4.597894 4.284786 5.519393 5.551183 38 H 3.973645 2.853028 4.935052 5.020589 4.165141 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308337 4.620373 7.162572 3.951298 5.120882 43 H 7.562884 8.271686 2.221480 8.916126 9.540055 44 H 5.448910 4.657667 8.147962 5.913764 5.172899 45 H 9.206975 9.459181 2.733606 10.582727 10.810302 46 H 7.470492 6.707302 2.674824 8.704696 8.043937 47 H 11.248156 11.131646 4.647485 12.615483 12.512227 48 H 9.895996 8.927107 4.628948 11.105777 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712758 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664243 5.218763 8.242292 0.000000 26 C 8.987824 3.009792 11.079722 1.404609 9.261130 27 C 8.383477 3.777861 9.803427 1.404076 8.288680 28 C 10.113501 4.392486 12.197024 2.426404 10.192421 29 C 9.578556 4.954244 11.045007 2.426765 9.313705 30 C 10.390704 5.209824 12.190143 2.806816 10.223977 31 C 11.664533 6.608725 13.464012 4.230153 11.363386 32 H 4.769426 4.220665 4.865482 5.680620 5.927856 33 H 3.261329 3.777206 6.106376 4.773155 3.893322 34 H 2.650004 4.435856 5.188563 6.038415 4.135338 35 H 6.311346 4.899526 5.688368 4.867000 6.504530 36 H 5.949462 5.809682 4.298322 6.363784 6.447317 37 H 6.865268 4.714137 5.933335 5.295419 7.529871 38 H 3.739830 5.586816 5.063215 5.681224 3.226184 39 H 4.610777 7.203544 3.373311 7.386082 4.187157 40 H 4.582141 8.530583 2.162912 10.014829 5.867917 41 H 5.564918 9.384274 2.144977 9.807310 5.253721 42 H 1.081380 6.874142 4.810138 8.374908 3.149133 43 H 7.545664 1.080707 9.799141 2.937995 8.440740 44 H 3.132634 8.506043 5.764051 8.849785 1.081015 45 H 8.994378 2.702509 11.292806 2.164357 9.474308 46 H 7.865911 4.051424 8.926235 2.148217 7.687792 47 H 10.908154 5.048811 13.172236 3.409707 11.036663 48 H 10.015840 5.899597 11.226524 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747594 5.238250 6.895622 6.475928 7.220500 34 H 6.981251 6.634800 8.246192 7.954537 8.686311 35 H 6.245106 4.596583 7.173438 5.787743 6.985435 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527784 5.374371 7.590610 6.620106 7.638409 38 H 6.928004 5.496707 7.831923 6.593303 7.692801 39 H 8.741979 7.057260 9.649943 8.147039 9.392507 40 H 11.161266 10.312501 12.409282 11.648636 12.641716 41 H 11.164347 9.507794 12.112838 10.597618 11.862483 42 H 9.276991 8.868904 10.477781 10.117386 10.870168 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867765 8.765277 10.700643 9.688532 10.625080 45 H 1.085494 3.404479 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562225 3.493756 3.465574 39 H 10.550972 4.312315 4.500840 4.652593 3.455858 40 H 14.000799 4.537020 6.138520 4.707663 6.436888 41 H 13.012943 5.811266 6.567304 6.204107 5.484940 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585016 5.190723 5.964662 44 H 11.681921 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829690 5.821923 6.887713 6.744693 46 H 4.593652 5.575168 4.868598 6.223848 3.671576 47 H 2.674519 8.946511 7.720999 9.032523 8.214597 48 H 2.673211 8.049073 7.047597 8.556580 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944092 6.182859 5.997401 4.953125 0.000000 41 H 4.480939 6.246823 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268856 4.181594 43 H 6.855972 5.696008 6.559566 8.254983 9.370030 44 H 7.140241 8.292001 3.748076 4.555460 6.653480 45 H 8.034873 6.819070 7.355562 9.204812 11.167891 46 H 5.409833 4.671596 4.716087 6.090206 9.581979 47 H 9.745261 8.545933 8.813003 10.686225 13.296655 48 H 7.740743 6.969862 6.781619 8.171284 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464740 4.165596 9.284408 0.000000 45 H 11.571456 9.171470 2.215261 10.154320 0.000000 46 H 8.520651 8.399928 4.799604 8.141214 4.297877 47 H 13.147738 11.232123 4.669341 11.549312 2.454356 48 H 10.575806 10.630544 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935696 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679194735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1353 387. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004133 -0.000002021 2 9 -0.000000161 -0.000003011 -0.000002010 3 9 0.000000265 0.000001946 -0.000002384 4 8 0.000000144 0.000001924 0.000000713 5 7 -0.000000296 -0.000001582 0.000002986 6 7 0.000000052 -0.000000253 -0.000001184 7 7 -0.000000094 0.000000171 0.000004283 8 7 -0.000000382 -0.000001678 0.000005073 9 7 0.000000130 0.000003284 0.000002382 10 6 -0.000000006 0.000000041 -0.000000259 11 6 0.000000060 -0.000000494 -0.000002318 12 6 -0.000000227 -0.000001882 0.000001264 13 6 0.000000076 0.000000576 -0.000000819 14 6 0.000000277 0.000001460 -0.000003775 15 6 -0.000000029 -0.000001343 -0.000001853 16 6 -0.000000016 -0.000000968 -0.000001674 17 6 0.000000238 0.000002604 -0.000000590 18 6 -0.000000057 -0.000001483 -0.000000903 19 6 0.000000029 -0.000000567 -0.000002231 20 6 0.000000305 0.000003094 -0.000001067 21 6 -0.000000368 -0.000002565 0.000003525 22 6 -0.000000252 -0.000003633 -0.000001265 23 6 0.000000222 0.000001500 -0.000001886 24 6 -0.000000047 -0.000000506 -0.000000161 25 6 -0.000000186 0.000000010 0.000005556 26 6 -0.000000282 -0.000001734 0.000000211 27 6 0.000000080 0.000001697 0.000000186 28 6 -0.000000151 -0.000000783 0.000001131 29 6 -0.000000016 0.000002674 0.000000625 30 6 -0.000000041 0.000001445 0.000001189 31 6 0.000000605 0.000002602 0.000001605 32 1 -0.000000036 -0.000001744 -0.000003165 33 1 -0.000000264 -0.000001957 0.000001949 34 1 -0.000000321 -0.000003385 0.000000525 35 1 0.000000358 0.000002725 -0.000002970 36 1 0.000000356 0.000002085 -0.000004173 37 1 0.000000305 0.000001055 -0.000005264 38 1 0.000000105 0.000001902 0.000002164 39 1 0.000000323 0.000003811 0.000000076 40 1 -0.000000040 -0.000001810 -0.000002849 41 1 0.000000448 0.000004695 -0.000000836 42 1 -0.000000470 -0.000004016 0.000002634 43 1 -0.000000391 -0.000004953 -0.000001074 44 1 -0.000000166 0.000001200 0.000006756 45 1 -0.000000294 -0.000003438 0.000000005 46 1 0.000000272 0.000002673 -0.000000200 47 1 -0.000000139 -0.000001695 0.000001189 48 1 0.000000380 0.000004440 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000043 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 19 43 Trust test= 0.00D+00 RLast= 9.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00550 Eigenvalues --- 0.00722 0.00986 0.01358 0.01381 0.01522 Eigenvalues --- 0.01647 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02341 Eigenvalues --- 0.02410 0.02468 0.02809 0.03678 0.03882 Eigenvalues --- 0.04836 0.04992 0.05135 0.05456 0.05629 Eigenvalues --- 0.05672 0.05915 0.06483 0.06617 0.06926 Eigenvalues --- 0.07667 0.08113 0.08355 0.09243 0.12798 Eigenvalues --- 0.14381 0.15322 0.15813 0.15974 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16017 Eigenvalues --- 0.16033 0.16064 0.16103 0.16390 0.17277 Eigenvalues --- 0.17907 0.19077 0.19249 0.21038 0.22027 Eigenvalues --- 0.22484 0.22865 0.23174 0.23631 0.23834 Eigenvalues --- 0.24139 0.24421 0.24637 0.24846 0.24969 Eigenvalues --- 0.25071 0.25405 0.26045 0.26275 0.27251 Eigenvalues --- 0.27595 0.28674 0.29157 0.30418 0.31530 Eigenvalues --- 0.32146 0.32765 0.33308 0.33576 0.34429 Eigenvalues --- 0.34442 0.34546 0.34600 0.34866 0.35303 Eigenvalues --- 0.35346 0.35376 0.35399 0.35532 0.35625 Eigenvalues --- 0.35701 0.35720 0.35844 0.35999 0.36181 Eigenvalues --- 0.36795 0.40004 0.41576 0.42285 0.42431 Eigenvalues --- 0.42728 0.43250 0.44779 0.45282 0.45982 Eigenvalues --- 0.46441 0.46665 0.46890 0.47154 0.47430 Eigenvalues --- 0.47958 0.48018 0.48548 0.50240 0.51276 Eigenvalues --- 0.52204 0.53012 0.54412 0.55162 0.59129 Eigenvalues --- 0.62750 0.64783 1.22050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.29711674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42448359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 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0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.439753D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561666 -1.047582 1.718909 3 9 0 -6.947795 -0.992667 -1.521986 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257178 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214904 8 7 0 -3.938698 3.410092 0.846407 9 7 0 8.794535 0.586764 -1.735848 10 6 0 -1.523915 -0.145689 -0.105718 11 6 0 -0.842178 -1.500838 0.250647 12 6 0 -1.428440 0.829436 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308911 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400449 2.371651 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068677 3.618147 -0.172204 26 6 0 5.138370 -0.425964 1.262437 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369736 -0.127335 0.707190 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755722 0.335791 -1.260865 32 1 0 -1.480742 -1.969849 1.007718 33 1 0 -0.388573 1.150086 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343098 -3.381671 -0.694406 38 1 0 -1.067925 1.334592 -1.263357 39 1 0 -2.718020 0.172073 -2.524616 40 1 0 -5.975990 -1.370748 0.872261 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784172 1.870327 2.347762 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189265 4.403715 -0.904963 45 1 0 5.064151 -0.542778 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242934 -0.013661 1.340670 48 1 0 5.451397 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304182 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123539 4.945225 7 N 5.805429 4.562483 6.340299 2.859828 1.361122 8 N 6.986774 4.557880 5.835086 4.799753 2.196674 9 N 9.349131 12.933760 15.822810 9.619384 11.441346 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732924 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679559 11.131350 5.174380 6.776873 25 C 6.931855 5.058495 6.174874 4.064824 2.089907 26 C 4.687709 8.734151 12.415698 6.486358 7.792307 27 C 4.985254 8.162597 11.110695 5.013457 7.062877 28 C 6.062621 10.025127 13.530508 7.443751 8.886007 29 C 6.297770 9.529672 12.338189 6.196079 8.251321 30 C 6.763654 10.391966 13.503879 7.326110 9.099928 31 C 8.182347 11.784568 14.765717 8.563968 10.370426 32 H 2.792845 2.384663 6.102701 3.303322 4.044353 33 H 3.169610 3.894516 7.417912 2.544700 2.078344 34 H 3.160729 2.315307 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520367 5.199144 36 H 4.846319 3.914399 5.431924 3.124690 5.125770 37 H 3.964988 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328973 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766027 5.400988 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589888 44 H 7.884372 6.061355 6.605165 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887815 46 H 4.928049 7.580805 10.212501 4.182408 6.530085 47 H 6.755821 10.860545 14.509653 8.450486 9.722046 48 H 7.127429 10.038849 12.483708 6.421639 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151696 13.295655 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609168 1.545997 13 C 4.680553 3.328953 4.134773 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377986 6.117526 7.906389 6.863403 4.428454 19 C 6.873154 5.025506 4.697244 14.280864 3.858739 20 C 6.819292 4.602644 4.890932 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444847 7.937069 7.764894 4.747997 23 C 7.395713 5.194960 4.979745 14.531266 4.325160 24 C 2.452716 6.938486 8.890803 5.399653 5.567641 25 C 6.594111 1.327919 1.355652 12.343827 4.069051 26 C 3.742678 7.995503 9.863142 4.835585 6.807087 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940687 10.899384 3.515398 7.935419 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970453 11.070270 2.592837 8.037840 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067218 3.309088 3.924178 11.201943 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754220 11.015105 2.759812 37 H 3.183470 6.417009 7.837760 10.016458 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558756 4.831006 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550324 5.200330 5.515135 13.995551 4.713482 42 H 6.480820 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604402 4.910119 45 H 4.100917 8.244684 9.945075 5.638848 7.038273 46 H 2.461207 6.384405 8.546422 5.654465 5.008883 47 H 5.844826 9.812654 11.704498 3.497562 8.886343 48 H 4.853919 8.325642 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160035 6.687952 8.310175 6.611822 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865979 9.434869 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516104 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920861 9.493147 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458173 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582425 5.548939 6.333401 4.472186 3.733567 47 H 8.292701 8.715865 10.397188 8.668039 6.866040 48 H 7.061069 7.838657 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925435 4.114315 4.741018 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567562 4.128004 7.414804 5.156949 4.759500 26 C 9.124060 9.107344 2.503344 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700101 5.457681 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284785 5.519392 5.551185 38 H 3.973646 2.853030 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162574 3.951298 5.120880 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448909 4.657660 8.147964 5.913762 5.172893 45 H 9.206975 9.459185 2.733606 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242295 0.000000 26 C 8.987829 3.009792 11.079724 1.404609 9.261137 27 C 8.383476 3.777861 9.803428 1.404076 8.288679 28 C 10.113506 4.392486 12.197026 2.426404 10.192429 29 C 9.578555 4.954244 11.045008 2.426765 9.313705 30 C 10.390707 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608725 13.464015 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927854 33 H 3.261329 3.777209 6.106375 4.773157 3.893321 34 H 2.650004 4.435857 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187150 40 H 4.582141 8.530581 2.162913 10.014827 5.867917 41 H 5.564914 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874144 4.810136 8.374910 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849789 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474318 46 H 7.865907 4.051424 8.926235 2.148217 7.687787 47 H 10.908161 5.048811 13.172238 3.409707 11.036673 48 H 10.015837 5.899597 11.226525 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238249 6.895626 6.475928 7.220502 34 H 6.981253 6.634799 8.246195 7.954537 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527781 5.374372 7.590607 6.620107 7.638408 38 H 6.928008 5.496707 7.831927 6.593303 7.692804 39 H 8.741984 7.057263 9.649949 8.147043 9.392511 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164351 9.507797 12.112843 10.597622 11.862488 42 H 9.276995 8.868903 10.477785 10.117386 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867773 8.765276 10.700652 9.688532 10.625085 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546916 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436887 41 H 13.012948 5.811266 6.567303 6.204105 5.484943 42 H 12.187951 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585019 5.190724 5.964662 44 H 11.681927 6.870205 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821930 6.887718 6.744692 46 H 4.593653 5.575168 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721005 9.032527 8.214596 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649626 2.380134 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716900 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181594 43 H 6.855971 5.696007 6.559568 8.254985 9.370028 44 H 7.140238 8.291998 3.748073 4.555452 6.653479 45 H 8.034871 6.819065 7.355567 9.204817 11.167890 46 H 5.409835 4.671599 4.716083 6.090208 9.581977 47 H 9.745260 8.545929 8.813008 10.686231 13.296655 48 H 7.740745 6.969864 6.781617 8.171287 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464732 4.165596 9.284412 0.000000 45 H 11.571460 9.171476 2.215261 10.154331 0.000000 46 H 8.520653 8.399925 4.799604 8.141208 4.297877 47 H 13.147743 11.232129 4.669340 11.549323 2.454356 48 H 10.575810 10.630542 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679572556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2632 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004112 -0.000002052 2 9 -0.000000210 -0.000002996 -0.000001983 3 9 0.000000289 0.000001953 -0.000002380 4 8 0.000000119 0.000001717 0.000000680 5 7 -0.000000208 -0.000001544 0.000003102 6 7 0.000000010 -0.000000240 -0.000001174 7 7 -0.000000243 0.000000214 0.000004391 8 7 -0.000000324 -0.000001598 0.000005056 9 7 0.000000291 0.000003334 0.000002313 10 6 0.000000062 0.000000028 -0.000000258 11 6 0.000000082 -0.000000475 -0.000002323 12 6 -0.000000189 -0.000001866 0.000001336 13 6 0.000000113 0.000000529 -0.000000892 14 6 0.000000294 0.000001480 -0.000003768 15 6 -0.000000089 -0.000001387 -0.000001866 16 6 -0.000000046 -0.000001007 -0.000001669 17 6 0.000000243 0.000002597 -0.000000582 18 6 -0.000000006 -0.000001487 -0.000000930 19 6 0.000000038 -0.000000563 -0.000002226 20 6 0.000000306 0.000003097 -0.000001062 21 6 -0.000000397 -0.000002616 0.000003458 22 6 -0.000000258 -0.000003649 -0.000001243 23 6 0.000000204 0.000001500 -0.000001889 24 6 -0.000000007 -0.000000491 -0.000000192 25 6 -0.000000227 0.000000069 0.000005476 26 6 -0.000000241 -0.000001729 0.000000151 27 6 0.000000173 0.000001726 0.000000202 28 6 -0.000000104 -0.000000754 0.000000886 29 6 0.000000197 0.000002711 0.000000749 30 6 0.000000165 0.000001504 0.000001088 31 6 -0.000000087 0.000002412 0.000001913 32 1 -0.000000017 -0.000001726 -0.000003185 33 1 -0.000000252 -0.000001984 0.000001970 34 1 -0.000000321 -0.000003363 0.000000518 35 1 0.000000361 0.000002725 -0.000002978 36 1 0.000000346 0.000002087 -0.000004176 37 1 0.000000305 0.000001055 -0.000005270 38 1 0.000000059 0.000001930 0.000002155 39 1 0.000000355 0.000003833 0.000000066 40 1 -0.000000042 -0.000001809 -0.000002852 41 1 0.000000454 0.000004695 -0.000000833 42 1 -0.000000456 -0.000004033 0.000002632 43 1 -0.000000394 -0.000004949 -0.000001059 44 1 -0.000000170 0.000001214 0.000006757 45 1 -0.000000285 -0.000003426 0.000000018 46 1 0.000000263 0.000002667 -0.000000215 47 1 -0.000000195 -0.000001699 0.000001169 48 1 0.000000363 0.000004427 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000027 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 19 44 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00550 Eigenvalues --- 0.00723 0.00986 0.01358 0.01381 0.01522 Eigenvalues --- 0.01644 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02340 Eigenvalues --- 0.02410 0.02468 0.02809 0.03672 0.03880 Eigenvalues --- 0.04847 0.04997 0.05144 0.05452 0.05628 Eigenvalues --- 0.05672 0.05915 0.06508 0.06596 0.06932 Eigenvalues --- 0.07664 0.08119 0.08356 0.09244 0.12799 Eigenvalues --- 0.14381 0.15321 0.15812 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16016 Eigenvalues --- 0.16034 0.16062 0.16103 0.16393 0.17281 Eigenvalues --- 0.17920 0.19075 0.19252 0.21035 0.22028 Eigenvalues --- 0.22484 0.22853 0.23157 0.23624 0.23830 Eigenvalues --- 0.24139 0.24422 0.24650 0.24843 0.24970 Eigenvalues --- 0.25073 0.25406 0.26045 0.26276 0.27246 Eigenvalues --- 0.27590 0.28678 0.29125 0.30417 0.31578 Eigenvalues --- 0.32149 0.32756 0.33288 0.33585 0.34431 Eigenvalues --- 0.34443 0.34546 0.34600 0.34867 0.35299 Eigenvalues --- 0.35346 0.35377 0.35397 0.35533 0.35626 Eigenvalues --- 0.35704 0.35724 0.35843 0.36001 0.36174 Eigenvalues --- 0.36794 0.40076 0.41547 0.42300 0.42454 Eigenvalues --- 0.42713 0.43244 0.44768 0.45290 0.45977 Eigenvalues --- 0.46442 0.46664 0.46889 0.47161 0.47437 Eigenvalues --- 0.47971 0.48013 0.48541 0.50216 0.51276 Eigenvalues --- 0.52202 0.53014 0.54412 0.55161 0.59143 Eigenvalues --- 0.62732 0.64893 1.22008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.25460518D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42067527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.970534D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561669 -1.047580 1.718910 3 9 0 -6.947795 -0.992665 -1.521989 4 8 0 -0.807760 0.398528 -1.194511 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214902 8 7 0 -3.938695 3.410093 0.846409 9 7 0 8.794534 0.586767 -1.735848 10 6 0 -1.523915 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765941 -0.361746 -2.155281 21 6 0 -3.400447 2.371651 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188874 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618149 -0.172201 26 6 0 5.138368 -0.425961 1.262437 27 6 0 4.132249 -0.415488 -0.932905 28 6 0 6.369734 -0.127331 0.707190 29 6 0 5.359252 -0.116866 -1.500659 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335792 -1.260866 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200264 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334589 -1.263358 39 1 0 -2.718018 0.172071 -2.524616 40 1 0 -5.975991 -1.370746 0.872260 41 1 0 -5.105987 -0.185767 -3.169059 42 1 0 -3.784172 1.870326 2.347763 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189261 4.403718 -0.904959 45 1 0 5.064149 -0.542772 2.339072 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013654 1.340670 48 1 0 5.451396 0.004605 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053675 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123538 4.945225 7 N 5.805428 4.562484 6.340302 2.859831 1.361122 8 N 6.986773 4.557879 5.835090 4.799754 2.196674 9 N 9.349130 12.933761 15.822808 9.619382 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115644 6.372018 2.818553 5.004337 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342600 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143464 4.581703 21 C 5.764659 3.432082 5.731764 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679561 11.131350 5.174379 6.776871 25 C 6.931854 5.058495 6.174877 4.064826 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792303 27 C 4.985254 8.162599 11.110694 5.013456 7.062876 28 C 6.062621 10.025128 13.530507 7.443749 8.886003 29 C 6.297770 9.529674 12.338188 6.196079 8.251320 30 C 6.763654 10.391967 13.503878 7.326109 9.099925 31 C 8.182347 11.784569 14.765715 8.563967 10.370423 32 H 2.792845 2.384666 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899672 2.520366 5.199145 36 H 4.846319 3.914401 5.431923 3.124689 5.125771 37 H 3.964988 4.650942 7.072075 3.841344 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766025 5.400990 42 H 5.638282 2.993182 5.760226 4.855195 2.130670 43 H 2.443860 6.819031 11.099271 6.059638 6.589885 44 H 7.884371 6.061355 6.605169 4.668719 3.130922 45 H 4.404922 8.662804 12.625252 6.917483 7.887810 46 H 4.928049 7.580807 10.212501 4.182409 6.530086 47 H 6.755821 10.860546 14.509652 8.450483 9.722041 48 H 7.127429 10.038850 12.483707 6.421639 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328955 4.134775 11.886605 1.529507 14 C 2.976543 5.407495 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994399 2.566520 17 C 5.484110 3.630271 4.466481 12.256876 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819291 4.602647 4.890936 13.600076 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979749 14.531264 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594111 1.327919 1.355652 12.343823 4.069053 26 C 3.742678 7.995498 9.863137 4.835585 6.807086 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080580 9.273049 2.816441 36 H 4.023679 5.499990 6.754222 11.015105 2.759811 37 H 3.183471 6.417010 7.837761 10.016459 3.494632 38 H 3.848571 2.036440 4.123124 9.902049 1.933723 39 H 5.242479 3.558760 4.831010 11.546989 2.716234 40 H 7.614925 5.836484 5.196890 15.126219 4.719978 41 H 7.550322 5.200334 5.515140 13.995548 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910121 45 H 4.100916 8.244678 9.945069 5.638848 7.038271 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325642 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017942 6.504865 6.180434 26 C 6.160035 6.687950 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132301 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769316 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701081 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126871 6.925434 4.114316 4.741020 22 C 6.649692 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567563 4.128009 7.414802 5.156952 4.759505 26 C 9.124060 9.107341 2.503343 10.490291 10.477608 27 C 8.196843 7.623731 2.482315 9.483277 8.981919 28 C 10.336199 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793262 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359676 31 C 11.874155 11.218449 5.693911 13.172233 12.572929 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134301 4.466943 3.700099 5.457682 5.718975 34 H 2.952152 4.199188 4.727616 4.237009 5.201401 35 H 4.537547 3.777305 4.084654 5.553788 4.932703 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551183 38 H 3.973645 2.853028 4.935053 5.020589 4.165141 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308337 4.620372 7.162573 3.951298 5.120881 43 H 7.562883 8.271686 2.221480 8.916126 9.540055 44 H 5.448911 4.657666 8.147962 5.913764 5.172898 45 H 9.206975 9.459182 2.733606 10.582727 10.810303 46 H 7.470491 6.707302 2.674824 8.704696 8.043937 47 H 11.248157 11.131647 4.647485 12.615483 12.512229 48 H 9.895996 8.927108 4.628948 11.105777 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218763 8.242293 0.000000 26 C 8.987825 3.009792 11.079723 1.404609 9.261132 27 C 8.383476 3.777861 9.803428 1.404076 8.288678 28 C 10.113502 4.392486 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045007 2.426765 9.313704 30 C 10.390704 5.209824 12.190144 2.806816 10.223978 31 C 11.664534 6.608725 13.464013 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777207 6.106376 4.773155 3.893322 34 H 2.650004 4.435857 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447317 37 H 6.865268 4.714136 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681225 3.226184 39 H 4.610776 7.203545 3.373311 7.386083 4.187155 40 H 4.582141 8.530582 2.162912 10.014828 5.867918 41 H 5.564917 9.384275 2.144977 9.807311 5.253720 42 H 1.081380 6.874143 4.810137 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764051 8.849785 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865909 4.051424 8.926235 2.148217 7.687789 47 H 10.908156 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226524 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238249 6.895623 6.475927 7.220500 34 H 6.981251 6.634799 8.246193 7.954536 8.686311 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620107 7.638409 38 H 6.928005 5.496706 7.831924 6.593303 7.692802 39 H 8.741980 7.057261 9.649945 8.147040 9.392508 40 H 11.161266 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507794 12.112840 10.597619 11.862485 42 H 9.276992 8.868903 10.477782 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700645 9.688530 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562225 3.493755 3.465574 39 H 10.550974 4.312316 4.500840 4.652593 3.455859 40 H 14.000800 4.537019 6.138520 4.707663 6.436888 41 H 13.012945 5.811266 6.567304 6.204106 5.484941 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585016 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829690 5.821925 6.887715 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047595 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649623 2.380132 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696008 6.559567 8.254983 9.370029 44 H 7.140241 8.292001 3.748075 4.555458 6.653481 45 H 8.034872 6.819068 7.355564 9.204813 11.167891 46 H 5.409834 4.671598 4.716084 6.090206 9.581978 47 H 9.745261 8.545931 8.813005 10.686227 13.296655 48 H 7.740744 6.969864 6.781617 8.171285 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464738 4.165596 9.284409 0.000000 45 H 11.571457 9.171472 2.215261 10.154323 0.000000 46 H 8.520651 8.399926 4.799604 8.141210 4.297877 47 H 13.147740 11.232125 4.669340 11.549315 2.454356 48 H 10.575807 10.630542 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679014062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2266 2151. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004126 -0.000002030 2 9 -0.000000161 -0.000003009 -0.000002013 3 9 0.000000254 0.000001944 -0.000002387 4 8 0.000000146 0.000001924 0.000000727 5 7 -0.000000300 -0.000001592 0.000003011 6 7 -0.000000023 -0.000000262 -0.000001237 7 7 -0.000000085 0.000000164 0.000004285 8 7 -0.000000357 -0.000001692 0.000005068 9 7 0.000000245 0.000003313 0.000002332 10 6 -0.000000018 0.000000036 -0.000000275 11 6 0.000000061 -0.000000491 -0.000002315 12 6 -0.000000229 -0.000001882 0.000001263 13 6 0.000000056 0.000000572 -0.000000822 14 6 0.000000274 0.000001462 -0.000003777 15 6 0.000000005 -0.000001340 -0.000001853 16 6 0.000000002 -0.000000958 -0.000001698 17 6 0.000000251 0.000002600 -0.000000563 18 6 -0.000000178 -0.000001507 -0.000000886 19 6 0.000000042 -0.000000569 -0.000002212 20 6 0.000000321 0.000003099 -0.000001073 21 6 -0.000000374 -0.000002551 0.000003513 22 6 -0.000000276 -0.000003651 -0.000001165 23 6 0.000000211 0.000001500 -0.000001892 24 6 -0.000000047 -0.000000503 -0.000000185 25 6 -0.000000221 0.000000029 0.000005563 26 6 -0.000000025 -0.000001690 0.000000267 27 6 0.000000195 0.000001740 -0.000000021 28 6 -0.000000060 -0.000000715 0.000000623 29 6 0.000000421 0.000002735 0.000000884 30 6 0.000000227 0.000001510 0.000001077 31 6 -0.000000258 0.000002390 0.000001995 32 1 -0.000000032 -0.000001743 -0.000003167 33 1 -0.000000260 -0.000001956 0.000001951 34 1 -0.000000320 -0.000003381 0.000000521 35 1 0.000000357 0.000002723 -0.000002968 36 1 0.000000360 0.000002086 -0.000004173 37 1 0.000000305 0.000001053 -0.000005263 38 1 0.000000105 0.000001903 0.000002159 39 1 0.000000318 0.000003809 0.000000077 40 1 -0.000000046 -0.000001811 -0.000002849 41 1 0.000000446 0.000004695 -0.000000839 42 1 -0.000000462 -0.000004017 0.000002626 43 1 -0.000000380 -0.000004954 -0.000001054 44 1 -0.000000162 0.000001197 0.000006756 45 1 -0.000000323 -0.000003448 0.000000056 46 1 0.000000215 0.000002664 -0.000000206 47 1 -0.000000256 -0.000001718 0.000001178 48 1 0.000000315 0.000004420 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000040 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 19 45 Trust test= 0.00D+00 RLast= 6.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00143 0.00217 0.00330 0.00510 0.00550 Eigenvalues --- 0.00722 0.00986 0.01358 0.01382 0.01522 Eigenvalues --- 0.01646 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02338 Eigenvalues --- 0.02411 0.02468 0.02809 0.03680 0.03882 Eigenvalues --- 0.04837 0.04993 0.05136 0.05457 0.05628 Eigenvalues --- 0.05672 0.05916 0.06526 0.06616 0.06933 Eigenvalues --- 0.07670 0.08119 0.08355 0.09243 0.12798 Eigenvalues --- 0.14380 0.15318 0.15803 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16020 Eigenvalues --- 0.16034 0.16066 0.16101 0.16389 0.17282 Eigenvalues --- 0.17908 0.19076 0.19254 0.21029 0.22027 Eigenvalues --- 0.22480 0.22860 0.23172 0.23638 0.23831 Eigenvalues --- 0.24142 0.24423 0.24646 0.24841 0.24969 Eigenvalues --- 0.25074 0.25410 0.26046 0.26284 0.27260 Eigenvalues --- 0.27596 0.28694 0.29173 0.30425 0.31565 Eigenvalues --- 0.32148 0.32740 0.33290 0.33593 0.34430 Eigenvalues --- 0.34444 0.34546 0.34600 0.34867 0.35294 Eigenvalues --- 0.35350 0.35376 0.35397 0.35531 0.35624 Eigenvalues --- 0.35705 0.35720 0.35845 0.36004 0.36179 Eigenvalues --- 0.36789 0.40049 0.41539 0.42270 0.42406 Eigenvalues --- 0.42755 0.43228 0.44774 0.45302 0.45985 Eigenvalues --- 0.46466 0.46669 0.46895 0.47170 0.47437 Eigenvalues --- 0.47968 0.48040 0.48548 0.50216 0.51280 Eigenvalues --- 0.52206 0.53015 0.54414 0.55160 0.59138 Eigenvalues --- 0.62736 0.64819 1.21973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.11884176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42922234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.756073D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590383 2 9 0 -3.561666 -1.047582 1.718909 3 9 0 -6.947795 -0.992667 -1.521986 4 8 0 -0.807759 0.398529 -1.194511 5 7 0 -2.257177 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196058 7 7 0 -2.030862 2.790811 -0.214905 8 7 0 -3.938698 3.410093 0.846405 9 7 0 8.794534 0.586765 -1.735848 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500838 0.250647 12 6 0 -1.428441 0.829436 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970277 15 6 0 0.517466 -1.308911 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894903 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371652 1.469802 22 6 0 2.418390 -1.093079 2.364942 23 6 0 -5.660447 -0.795986 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618147 -0.172206 26 6 0 5.138371 -0.425969 1.262437 27 6 0 4.132248 -0.415481 -0.932904 28 6 0 6.369736 -0.127339 0.707189 29 6 0 5.359252 -0.116859 -1.500658 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969849 1.007719 33 1 0 -0.388573 1.150086 1.200263 34 1 0 -1.755649 0.368899 2.023099 35 1 0 -0.120342 -1.965571 -1.733710 36 1 0 -1.752280 -2.572955 -1.399082 37 1 0 -0.343098 -3.381671 -0.694404 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370749 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784172 1.870328 2.347762 43 1 0 3.092614 -1.056653 3.208757 44 1 0 -3.189265 4.403715 -0.904965 45 1 0 5.064153 -0.542785 2.339071 46 1 0 3.254118 -0.529251 -1.559048 47 1 0 7.242935 -0.013669 1.340669 48 1 0 5.451395 0.004617 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304182 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945225 7 N 5.805430 4.562484 6.340299 2.859828 1.361122 8 N 6.986775 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822808 9.619382 11.441345 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503005 2.910185 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732924 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143466 4.581701 21 C 5.764661 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800985 23 C 7.481186 3.594910 1.344215 4.997547 4.858937 24 C 3.975541 7.679559 11.131350 5.174380 6.776873 25 C 6.931855 5.058496 6.174874 4.064824 2.089907 26 C 4.687709 8.734152 12.415698 6.486359 7.792310 27 C 4.985254 8.162597 11.110694 5.013455 7.062874 28 C 6.062621 10.025127 13.530508 7.443752 8.886009 29 C 6.297770 9.529671 12.338189 6.196078 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099927 31 C 8.182346 11.784567 14.765715 8.563967 10.370425 32 H 2.792845 2.384662 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417912 2.544700 2.078344 34 H 3.160730 2.315307 6.432719 3.354458 2.058554 35 H 4.442599 4.960443 6.899673 2.520367 5.199144 36 H 4.846318 3.914398 5.431923 3.124690 5.125770 37 H 3.964987 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328973 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766027 5.400988 42 H 5.638284 2.993187 5.760226 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589888 44 H 7.884373 6.061356 6.605165 4.668717 3.130922 45 H 4.404922 8.662804 12.625255 6.917487 7.887820 46 H 4.928049 7.580804 10.212500 4.182405 6.530080 47 H 6.755821 10.860546 14.509654 8.450487 9.722049 48 H 7.127429 10.038847 12.483707 6.421636 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477495 5.836146 10.058353 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328952 4.134773 11.886605 1.529507 14 C 2.976543 5.407493 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878726 2.539524 16 C 5.548920 4.139329 4.254445 12.994398 2.566520 17 C 5.484111 3.630267 4.466477 12.256877 2.548566 18 C 1.377986 6.117526 7.906389 6.863402 4.428454 19 C 6.873154 5.025506 4.697245 14.280863 3.858739 20 C 6.819292 4.602644 4.890932 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444847 7.937070 7.764893 4.747997 23 C 7.395713 5.194960 4.979746 14.531265 4.325160 24 C 2.452716 6.938486 8.890802 5.399652 5.567641 25 C 6.594111 1.327919 1.355652 12.343826 4.069051 26 C 3.742678 7.995506 9.863144 4.835584 6.807088 27 C 2.837544 6.984251 9.107202 4.835920 5.722692 28 C 4.879112 8.940689 10.899386 3.515397 7.935419 29 C 4.222036 8.044967 10.217630 3.514479 7.023152 30 C 5.079138 8.970452 11.070269 2.592837 8.037839 31 C 6.469268 10.143883 12.274010 1.169500 9.363643 32 H 3.324364 4.945839 5.917038 10.938223 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015104 2.759811 37 H 3.183471 6.417009 7.837760 10.016458 3.494632 38 H 3.848571 2.036437 4.123123 9.902049 1.933723 39 H 5.242481 3.558755 4.831006 11.546992 2.716234 40 H 7.614924 5.836483 5.196890 15.126218 4.719977 41 H 7.550324 5.200330 5.515135 13.995550 4.713482 42 H 6.480820 3.238618 2.156113 13.287109 3.897776 43 H 3.361954 7.264602 8.658629 7.724107 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910119 45 H 4.100917 8.244689 9.945080 5.638847 7.038275 46 H 2.461208 6.384399 8.546416 5.654464 5.008880 47 H 5.844826 9.812657 11.704501 3.497561 8.886344 48 H 4.853919 8.325636 10.558212 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485448 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160035 6.687954 8.310175 6.611822 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865980 9.434869 7.672175 5.972264 29 C 6.590918 7.326703 8.411079 6.556640 5.516105 30 C 7.549432 8.155162 9.488343 7.656318 6.313021 31 C 8.920860 9.493146 10.793831 8.952482 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458173 4.456062 4.813133 7.234717 7.034358 45 H 6.337517 6.752521 8.532479 6.954342 4.842800 46 H 4.582425 5.548935 6.333399 4.472189 3.733568 47 H 8.292700 8.715867 10.397189 8.668038 6.866040 48 H 7.061069 7.838654 8.701079 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925435 4.114316 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567562 4.128004 7.414804 5.156950 4.759500 26 C 9.124061 9.107344 2.503344 10.490292 10.477611 27 C 8.196841 7.623732 2.482315 9.483276 8.981920 28 C 10.336200 10.121194 3.772431 11.691629 11.500087 29 C 9.524191 8.803318 3.759334 10.793261 10.149288 30 C 10.525038 9.993444 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700101 5.457682 5.718974 34 H 2.952150 4.199187 4.727618 4.237007 5.201400 35 H 4.537547 3.777307 4.084654 5.553787 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554957 4.597896 4.284785 5.519392 5.551185 38 H 3.973646 2.853030 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620372 7.162574 3.951299 5.120880 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448909 4.657660 8.147964 5.913762 5.172892 45 H 9.206977 9.459186 2.733606 10.582729 10.810307 46 H 7.470489 6.707301 2.674824 8.704694 8.043936 47 H 11.248158 11.131651 4.647485 12.615484 12.512232 48 H 9.895994 8.927107 4.628948 11.105775 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664247 5.218759 8.242295 0.000000 26 C 8.987832 3.009792 11.079725 1.404609 9.261140 27 C 8.383473 3.777861 9.803428 1.404076 8.288676 28 C 10.113508 4.392486 12.197026 2.426404 10.192431 29 C 9.578552 4.954244 11.045007 2.426765 9.313702 30 C 10.390706 5.209824 12.190145 2.806816 10.223981 31 C 11.664535 6.608724 13.464013 4.230152 11.363389 32 H 4.769426 4.220665 4.865481 5.680619 5.927854 33 H 3.261329 3.777209 6.106375 4.773158 3.893322 34 H 2.650004 4.435858 5.188561 6.038417 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504527 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714135 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187150 40 H 4.582142 8.530581 2.162912 10.014828 5.867917 41 H 5.564914 9.384276 2.144977 9.807313 5.253714 42 H 1.081380 6.874144 4.810137 8.374910 3.149133 43 H 7.545667 1.080707 9.799141 2.937994 8.440744 44 H 3.132634 8.506047 5.764046 8.849788 1.081015 45 H 8.994390 2.702508 11.292809 2.164357 9.474323 46 H 7.865902 4.051424 8.926234 2.148217 7.687781 47 H 10.908164 5.048811 13.172239 3.409707 11.036676 48 H 10.015833 5.899597 11.226524 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715039 2.451261 2.450603 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747602 5.238247 6.895628 6.475926 7.220502 34 H 6.981256 6.634798 8.246196 7.954536 8.686313 35 H 6.245104 4.596585 7.173437 5.787745 6.985435 36 H 7.692483 6.284878 8.739826 7.524401 8.674140 37 H 6.527780 5.374374 7.590606 6.620109 7.638408 38 H 6.928009 5.496704 7.831928 6.593301 7.692803 39 H 8.741985 7.057262 9.649949 8.147042 9.392511 40 H 11.161266 10.312499 12.409281 11.648634 12.641716 41 H 11.164351 9.507796 12.112843 10.597621 11.862487 42 H 9.276998 8.868901 10.477786 10.117383 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867775 8.765272 10.700654 9.688528 10.625084 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873881 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012947 5.811267 6.567303 6.204105 5.484943 42 H 12.187950 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190725 5.964662 44 H 11.681925 6.870205 4.781418 5.187345 7.118490 45 H 4.579954 6.829689 5.821934 6.887721 6.744691 46 H 4.593652 5.575169 4.868590 6.223843 3.671580 47 H 2.674519 8.946510 7.721008 9.032529 8.214595 48 H 2.673211 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120041 4.649626 2.380134 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268854 4.181596 43 H 6.855971 5.696007 6.559568 8.254986 9.370028 44 H 7.140238 8.291998 3.748073 4.555451 6.653480 45 H 8.034870 6.819062 7.355570 9.204819 11.167891 46 H 5.409837 4.671603 4.716078 6.090205 9.581976 47 H 9.745259 8.545927 8.813010 10.686232 13.296655 48 H 7.740746 6.969867 6.781613 8.171284 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571462 9.171480 2.215261 10.154336 0.000000 46 H 8.520651 8.399921 4.799604 8.141201 4.297877 47 H 13.147744 11.232131 4.669340 11.549327 2.454356 48 H 10.575808 10.630538 6.335601 9.838773 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679917597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2349 2242. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000004109 -0.000002068 2 9 -0.000000212 -0.000002996 -0.000001982 3 9 0.000000296 0.000001954 -0.000002379 4 8 0.000000115 0.000001723 0.000000670 5 7 -0.000000214 -0.000001521 0.000003072 6 7 0.000000090 -0.000000225 -0.000001204 7 7 -0.000000244 0.000000207 0.000004397 8 7 -0.000000355 -0.000001594 0.000005065 9 7 0.000000215 0.000003316 0.000002346 10 6 0.000000055 0.000000042 -0.000000252 11 6 0.000000073 -0.000000478 -0.000002335 12 6 -0.000000193 -0.000001868 0.000001342 13 6 0.000000121 0.000000529 -0.000000886 14 6 0.000000288 0.000001469 -0.000003767 15 6 -0.000000154 -0.000001403 -0.000001804 16 6 -0.000000052 -0.000001010 -0.000001664 17 6 0.000000242 0.000002598 -0.000000591 18 6 0.000000100 -0.000001474 -0.000000849 19 6 0.000000034 -0.000000559 -0.000002235 20 6 0.000000304 0.000003095 -0.000001063 21 6 -0.000000385 -0.000002628 0.000003470 22 6 -0.000000263 -0.000003640 -0.000001321 23 6 0.000000203 0.000001497 -0.000001878 24 6 -0.000000028 -0.000000496 -0.000000178 25 6 -0.000000188 0.000000054 0.000005473 26 6 -0.000000418 -0.000001764 0.000000161 27 6 0.000000066 0.000001691 0.000000321 28 6 -0.000000184 -0.000000804 0.000001286 29 6 -0.000000150 0.000002658 0.000000543 30 6 0.000000018 0.000001468 0.000001150 31 6 0.000000582 0.000002575 0.000001611 32 1 -0.000000017 -0.000001723 -0.000003186 33 1 -0.000000253 -0.000001984 0.000001967 34 1 -0.000000316 -0.000003362 0.000000517 35 1 0.000000366 0.000002730 -0.000002985 36 1 0.000000346 0.000002087 -0.000004175 37 1 0.000000306 0.000001054 -0.000005269 38 1 0.000000055 0.000001927 0.000002159 39 1 0.000000357 0.000003835 0.000000063 40 1 -0.000000040 -0.000001807 -0.000002850 41 1 0.000000453 0.000004696 -0.000000835 42 1 -0.000000460 -0.000004037 0.000002635 43 1 -0.000000421 -0.000004950 -0.000001095 44 1 -0.000000174 0.000001218 0.000006754 45 1 -0.000000266 -0.000003419 -0.000000024 46 1 0.000000297 0.000002673 -0.000000213 47 1 -0.000000111 -0.000001685 0.000001192 48 1 0.000000401 0.000004442 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000055 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 19 46 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00552 Eigenvalues --- 0.00723 0.00987 0.01358 0.01382 0.01522 Eigenvalues --- 0.01644 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02338 Eigenvalues --- 0.02411 0.02468 0.02810 0.03676 0.03881 Eigenvalues --- 0.04848 0.04997 0.05146 0.05453 0.05628 Eigenvalues --- 0.05672 0.05914 0.06546 0.06601 0.06938 Eigenvalues --- 0.07668 0.08125 0.08357 0.09244 0.12800 Eigenvalues --- 0.14382 0.15319 0.15808 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16013 0.16018 Eigenvalues --- 0.16035 0.16062 0.16102 0.16393 0.17285 Eigenvalues --- 0.17922 0.19076 0.19257 0.21030 0.22027 Eigenvalues --- 0.22483 0.22856 0.23161 0.23634 0.23831 Eigenvalues --- 0.24146 0.24425 0.24659 0.24845 0.24971 Eigenvalues --- 0.25077 0.25410 0.26044 0.26283 0.27261 Eigenvalues --- 0.27583 0.28698 0.29139 0.30424 0.31581 Eigenvalues --- 0.32151 0.32740 0.33276 0.33600 0.34433 Eigenvalues --- 0.34445 0.34546 0.34601 0.34867 0.35302 Eigenvalues --- 0.35349 0.35378 0.35395 0.35533 0.35627 Eigenvalues --- 0.35705 0.35733 0.35842 0.36007 0.36166 Eigenvalues --- 0.36793 0.40063 0.41522 0.42317 0.42491 Eigenvalues --- 0.42808 0.43311 0.44772 0.45303 0.45977 Eigenvalues --- 0.46434 0.46666 0.46889 0.47166 0.47435 Eigenvalues --- 0.47977 0.48013 0.48543 0.50205 0.51276 Eigenvalues --- 0.52205 0.53017 0.54416 0.55155 0.59163 Eigenvalues --- 0.62716 0.64867 1.21968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.95514124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42058521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 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2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.384347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561668 -1.047579 1.718910 3 9 0 -6.947796 -0.992665 -1.521986 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214903 8 7 0 -3.938694 3.410093 0.846409 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162856 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035238 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400446 2.371651 1.469804 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618149 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359252 -0.116865 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335794 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965572 -1.733712 36 1 0 -1.752281 -2.572955 -1.399085 37 1 0 -0.343100 -3.381673 -0.694407 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718019 0.172070 -2.524617 40 1 0 -5.975991 -1.370744 0.872262 41 1 0 -5.105988 -0.185768 -3.169058 42 1 0 -3.784170 1.870326 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403718 -0.904959 45 1 0 5.064148 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340671 48 1 0 5.451397 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304180 0.000000 5 N 4.899497 3.419834 6.053675 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562483 6.340301 2.859831 1.361122 8 N 6.986773 4.557878 5.835089 4.799754 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372335 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115645 6.372019 2.818553 5.004337 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342600 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143464 4.581703 21 C 5.764659 3.432081 5.731764 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679560 11.131350 5.174380 6.776870 25 C 6.931854 5.058494 6.174877 4.064826 2.089907 26 C 4.687709 8.734151 12.415696 6.486356 7.792302 27 C 4.985254 8.162599 11.110695 5.013457 7.062875 28 C 6.062620 10.025127 13.530507 7.443750 8.886002 29 C 6.297770 9.529673 12.338189 6.196079 8.251319 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370422 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899674 2.520366 5.199145 36 H 4.846319 3.914402 5.431924 3.124688 5.125771 37 H 3.964988 4.650943 7.072076 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766025 5.400990 42 H 5.638281 2.993181 5.760226 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589885 44 H 7.884372 6.061355 6.605168 4.668719 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887808 46 H 4.928049 7.580807 10.212502 4.182410 6.530085 47 H 6.755821 10.860544 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483708 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259664 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328955 4.134775 11.886605 1.529507 14 C 2.976544 5.407495 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484110 3.630271 4.466481 12.256877 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819292 4.602647 4.890936 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531266 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940681 10.899377 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499990 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242480 3.558760 4.831010 11.546991 2.716234 40 H 7.614925 5.836483 5.196889 15.126219 4.719978 41 H 7.550323 5.200334 5.515140 13.995550 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264599 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910121 45 H 4.100916 8.244677 9.945067 5.638848 7.038270 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812646 11.704490 3.497562 8.886341 48 H 4.853919 8.325641 10.558217 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502999 17 C 3.561827 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504865 6.180434 26 C 6.160035 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692128 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715860 10.397186 8.668041 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126871 6.925433 4.114315 4.741020 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567563 4.128009 7.414802 5.156951 4.759504 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196843 7.623732 2.482315 9.483277 8.981921 28 C 10.336199 10.121191 3.772431 11.691627 11.500085 29 C 9.524192 8.803318 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003974 4.835606 33 H 4.134301 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199188 4.727615 4.237009 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932704 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853028 4.935054 5.020589 4.165141 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620372 7.162571 3.951297 5.120881 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657666 8.147962 5.913764 5.172898 45 H 9.206974 9.459182 2.733605 10.582726 10.810303 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512229 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803428 1.404076 8.288678 28 C 10.113500 4.392485 12.197025 2.426404 10.192422 29 C 9.578553 4.954243 11.045008 2.426765 9.313703 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664532 6.608725 13.464014 4.230153 11.363386 32 H 4.769426 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447317 37 H 6.865268 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586818 5.063215 5.681225 3.226184 39 H 4.610776 7.203546 3.373312 7.386084 4.187155 40 H 4.582140 8.530581 2.162912 10.014828 5.867917 41 H 5.564917 9.384275 2.144977 9.807312 5.253720 42 H 1.081380 6.874141 4.810137 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764050 8.849785 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865908 4.051424 8.926236 2.148217 7.687789 47 H 10.908154 5.048811 13.172237 3.409707 11.036665 48 H 10.015836 5.899597 11.226525 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238247 6.895621 6.475925 7.220498 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590610 6.620108 7.638410 38 H 6.928006 5.496707 7.831925 6.593303 7.692802 39 H 8.741981 7.057262 9.649946 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164348 9.507796 12.112841 10.597621 11.862487 42 H 9.276990 8.868902 10.477779 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765275 10.700645 9.688530 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562225 3.493755 3.465574 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707663 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575168 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805434 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559568 8.254984 9.370028 44 H 7.140241 8.292000 3.748075 4.555459 6.653480 45 H 8.034872 6.819068 7.355564 9.204814 11.167889 46 H 5.409835 4.671599 4.716085 6.090208 9.581979 47 H 9.745262 8.545933 8.813006 10.686228 13.296654 48 H 7.740745 6.969865 6.781618 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464738 4.165596 9.284409 0.000000 45 H 11.571458 9.171469 2.215261 10.154323 0.000000 46 H 8.520653 8.399925 4.799604 8.141210 4.297877 47 H 13.147741 11.232122 4.669340 11.549314 2.454356 48 H 10.575809 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679348211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004122 -0.000002063 2 9 -0.000000153 -0.000003011 -0.000002014 3 9 0.000000276 0.000001948 -0.000002383 4 8 0.000000151 0.000001919 0.000000725 5 7 -0.000000288 -0.000001593 0.000003032 6 7 0.000000053 -0.000000247 -0.000001221 7 7 -0.000000104 0.000000189 0.000004271 8 7 -0.000000348 -0.000001683 0.000005071 9 7 0.000000283 0.000003322 0.000002314 10 6 0.000000001 0.000000027 -0.000000273 11 6 0.000000088 -0.000000488 -0.000002306 12 6 -0.000000218 -0.000001905 0.000001262 13 6 0.000000082 0.000000572 -0.000000799 14 6 0.000000273 0.000001465 -0.000003773 15 6 -0.000000124 -0.000001368 -0.000001795 16 6 -0.000000032 -0.000000969 -0.000001683 17 6 0.000000240 0.000002605 -0.000000591 18 6 0.000000067 -0.000001459 -0.000000853 19 6 0.000000040 -0.000000560 -0.000002238 20 6 0.000000294 0.000003092 -0.000001066 21 6 -0.000000399 -0.000002561 0.000003509 22 6 -0.000000261 -0.000003635 -0.000001304 23 6 0.000000206 0.000001495 -0.000001883 24 6 0.000000010 -0.000000496 -0.000000179 25 6 -0.000000212 0.000000028 0.000005549 26 6 -0.000000405 -0.000001741 0.000000084 27 6 0.000000123 0.000001684 0.000000344 28 6 -0.000000159 -0.000000786 0.000001215 29 6 -0.000000059 0.000002664 0.000000577 30 6 0.000000087 0.000001476 0.000001116 31 6 0.000000255 0.000002517 0.000001766 32 1 -0.000000030 -0.000001743 -0.000003170 33 1 -0.000000265 -0.000001957 0.000001948 34 1 -0.000000324 -0.000003379 0.000000527 35 1 0.000000359 0.000002724 -0.000002973 36 1 0.000000358 0.000002086 -0.000004175 37 1 0.000000306 0.000001053 -0.000005264 38 1 0.000000104 0.000001910 0.000002154 39 1 0.000000327 0.000003811 0.000000073 40 1 -0.000000040 -0.000001809 -0.000002851 41 1 0.000000451 0.000004696 -0.000000839 42 1 -0.000000461 -0.000004013 0.000002628 43 1 -0.000000412 -0.000004958 -0.000001079 44 1 -0.000000163 0.000001196 0.000006759 45 1 -0.000000259 -0.000003432 -0.000000007 46 1 0.000000290 0.000002682 -0.000000228 47 1 -0.000000134 -0.000001692 0.000001153 48 1 0.000000408 0.000004446 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000039 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 19 47 DE= -1.55D-11 DEPred=-1.38D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00330 0.00510 0.00553 Eigenvalues --- 0.00722 0.00987 0.01358 0.01382 0.01522 Eigenvalues --- 0.01646 0.01801 0.01879 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02336 Eigenvalues --- 0.02412 0.02468 0.02810 0.03684 0.03884 Eigenvalues --- 0.04839 0.04992 0.05138 0.05458 0.05628 Eigenvalues --- 0.05672 0.05915 0.06559 0.06622 0.06938 Eigenvalues --- 0.07675 0.08125 0.08360 0.09243 0.12799 Eigenvalues --- 0.14386 0.15316 0.15804 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16021 Eigenvalues --- 0.16038 0.16060 0.16103 0.16384 0.17288 Eigenvalues --- 0.17909 0.19076 0.19257 0.21040 0.22026 Eigenvalues --- 0.22484 0.22835 0.23167 0.23658 0.23826 Eigenvalues --- 0.24147 0.24425 0.24661 0.24847 0.24973 Eigenvalues --- 0.25078 0.25416 0.26044 0.26291 0.27266 Eigenvalues --- 0.27571 0.28706 0.29190 0.30431 0.31552 Eigenvalues --- 0.32149 0.32726 0.33274 0.33610 0.34431 Eigenvalues --- 0.34447 0.34546 0.34601 0.34868 0.35308 Eigenvalues --- 0.35348 0.35379 0.35395 0.35534 0.35632 Eigenvalues --- 0.35705 0.35749 0.35842 0.36008 0.36151 Eigenvalues --- 0.36793 0.40005 0.41484 0.42323 0.42407 Eigenvalues --- 0.42934 0.43350 0.44795 0.45303 0.45965 Eigenvalues --- 0.46463 0.46662 0.46885 0.47156 0.47439 Eigenvalues --- 0.47983 0.48033 0.48515 0.50213 0.51309 Eigenvalues --- 0.52212 0.53018 0.54413 0.55151 0.59171 Eigenvalues --- 0.62681 0.64797 1.21936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.10874870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42175894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 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D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.796560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590380 2 9 0 -3.561664 -1.047581 1.718911 3 9 0 -6.947798 -0.992665 -1.521980 4 8 0 -0.807760 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867203 6 7 0 1.600883 -1.023177 0.196056 7 7 0 -2.030861 2.790810 -0.214907 8 7 0 -3.938695 3.410092 0.846406 9 7 0 8.794536 0.586769 -1.735843 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439295 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121280 20 6 0 -4.765945 -0.361745 -2.155277 21 6 0 -3.400445 2.371651 1.469802 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188868 24 6 0 3.998590 -0.576511 0.455490 25 6 0 -3.068675 3.618147 -0.172206 26 6 0 5.138368 -0.425963 1.262439 27 6 0 4.132250 -0.415486 -0.932903 28 6 0 6.369734 -0.127332 0.707193 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755722 0.335794 -1.260861 32 1 0 -1.480742 -1.969850 1.007715 33 1 0 -0.388570 1.150085 1.200259 34 1 0 -1.755645 0.368898 2.023097 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067926 1.334590 -1.263361 39 1 0 -2.718023 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872266 41 1 0 -5.105993 -0.185766 -3.169054 42 1 0 -3.784168 1.870328 2.347762 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189264 4.403715 -0.904965 45 1 0 5.064148 -0.542776 2.339073 46 1 0 3.254121 -0.529260 -1.559049 47 1 0 7.242932 -0.013657 1.340674 48 1 0 5.451398 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429633 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304182 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945223 7 N 5.805431 4.562484 6.340299 2.859829 1.361122 8 N 6.986774 4.557880 5.835086 4.799752 2.196674 9 N 9.349130 12.933758 15.822813 9.619385 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503005 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988461 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177160 7.841857 2.980708 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342602 5.732921 19 C 6.533209 2.340368 2.347532 4.869818 4.340261 20 C 7.367367 4.114607 2.357881 4.143466 4.581701 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800983 23 C 7.481183 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679556 11.131351 5.174381 6.776869 25 C 6.931856 5.058495 6.174873 4.064824 2.089907 26 C 4.687708 8.734147 12.415697 6.486358 7.792302 27 C 4.985254 8.162596 11.110697 5.013458 7.062874 28 C 6.062620 10.025123 13.530508 7.443752 8.886002 29 C 6.297770 9.529670 12.338192 6.196080 8.251318 30 C 6.763654 10.391963 13.503881 7.326111 9.099923 31 C 8.182347 11.784566 14.765719 8.563969 10.370422 32 H 2.792844 2.384662 6.102700 3.303322 4.044354 33 H 3.169612 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899677 2.520366 5.199144 36 H 4.846318 3.914402 5.431926 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097644 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954289 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766027 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443859 6.819025 11.099269 6.059641 6.589886 44 H 7.884374 6.061355 6.605164 4.668717 3.130922 45 H 4.404922 8.662798 12.625252 6.917486 7.887810 46 H 4.928049 7.580804 10.212505 4.182410 6.530083 47 H 6.755820 10.860541 14.509653 8.450486 9.722041 48 H 7.127429 10.038848 12.483712 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151693 13.295650 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328953 4.134773 11.886607 1.529507 14 C 2.976544 5.407493 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878728 2.539524 16 C 5.548920 4.139329 4.254443 12.994399 2.566520 17 C 5.484112 3.630268 4.466476 12.256881 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280865 3.858739 20 C 6.819294 4.602644 4.890931 13.600082 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395714 5.194960 4.979745 14.531269 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069051 26 C 3.742677 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835922 5.722693 28 C 4.879112 8.940683 10.899378 3.515399 7.935417 29 C 4.222035 8.044967 10.217629 3.514481 7.023153 30 C 5.079138 8.970449 11.070266 2.592838 8.037839 31 C 6.469269 10.143881 12.274007 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499987 6.754220 11.015107 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242483 3.558756 4.831005 11.546997 2.716234 40 H 7.614923 5.836483 5.196889 15.126219 4.719977 41 H 7.550326 5.200330 5.515134 13.995557 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897775 43 H 3.361953 7.264602 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100916 8.244681 9.945069 5.638848 7.038271 46 H 2.461208 6.384404 8.546420 5.654465 5.008883 47 H 5.844826 9.812650 11.704492 3.497563 8.886342 48 H 4.853919 8.325639 10.558215 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820733 4.502997 17 C 3.561828 3.647654 1.396627 3.591320 4.895401 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132303 5.283692 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952485 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056529 3.427959 5.628664 6.493764 41 H 5.621732 5.718035 3.426279 5.354585 7.007307 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843047 3.495827 44 H 6.458173 4.456062 4.813133 7.234717 7.034358 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582426 5.548937 6.333403 4.472188 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838654 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925432 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463872 9.287801 9.147640 25 C 4.567561 4.128004 7.414803 5.156949 4.759499 26 C 9.124058 9.107344 2.503343 10.490289 10.477611 27 C 8.196842 7.623735 2.482314 9.483277 8.981924 28 C 10.336197 10.121195 3.772430 11.691627 11.500088 29 C 9.524192 8.803322 3.759333 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572935 32 H 2.772184 3.861449 4.307438 4.003971 4.835606 33 H 4.134300 4.466943 3.700098 5.457681 5.718974 34 H 2.952151 4.199187 4.727613 4.237007 5.201400 35 H 4.537549 3.777309 4.084654 5.553791 4.932708 36 H 3.347199 2.967316 5.334159 4.130796 3.813587 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308337 4.620371 7.162570 3.951297 5.120879 43 H 7.562880 8.271687 2.221480 8.916122 9.540056 44 H 5.448909 4.657660 8.147963 5.913761 5.172892 45 H 9.206972 9.459184 2.733605 10.582724 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131651 4.647484 12.615482 12.512232 48 H 9.895996 8.927113 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261133 27 C 8.383473 3.777860 9.803430 1.404076 8.288677 28 C 10.113500 4.392485 12.197026 2.426404 10.192425 29 C 9.578551 4.954243 11.045010 2.426765 9.313702 30 C 10.390702 5.209823 12.190147 2.806816 10.223978 31 C 11.664531 6.608725 13.464017 4.230153 11.363387 32 H 4.769426 4.220664 4.865479 5.680619 5.927854 33 H 3.261329 3.777208 6.106375 4.773153 3.893321 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447314 37 H 6.865267 4.714136 5.933336 5.295420 7.529868 38 H 3.739829 5.586819 5.063217 5.681226 3.226182 39 H 4.610773 7.203548 3.373311 7.386088 4.187150 40 H 4.582140 8.530578 2.162912 10.014826 5.867916 41 H 5.564914 9.384276 2.144977 9.807316 5.253714 42 H 1.081380 6.874141 4.810135 8.374905 3.149133 43 H 7.545664 1.080707 9.799138 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474313 46 H 7.865905 4.051424 8.926238 2.148217 7.687786 47 H 10.908155 5.048811 13.172238 3.409707 11.036668 48 H 10.015834 5.899597 11.226529 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238245 6.895621 6.475923 7.220497 34 H 6.981248 6.634795 8.246189 7.954532 8.686307 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374374 7.590610 6.620110 7.638411 38 H 6.928007 5.496707 7.831927 6.593303 7.692804 39 H 8.741985 7.057266 9.649951 8.147046 9.392515 40 H 11.161262 10.312499 12.409279 11.648635 12.641715 41 H 11.164352 9.507801 12.112845 10.597626 11.862492 42 H 9.276989 8.868899 10.477778 10.117381 10.870165 43 H 2.893275 4.318019 4.226226 5.310314 5.280274 44 H 9.867769 8.765274 10.700648 9.688530 10.625082 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550981 4.312315 4.500840 4.652592 3.455864 40 H 14.000800 4.537016 6.138519 4.707661 6.436890 41 H 13.012953 5.811265 6.567303 6.204105 5.484946 42 H 12.187945 4.674234 3.655899 2.544524 6.692996 43 H 6.607646 5.156943 4.585019 5.190721 5.964662 44 H 11.681924 6.870205 4.781418 5.187345 7.118491 45 H 4.579955 6.829689 5.821925 6.887712 6.744692 46 H 4.593653 5.575169 4.868591 6.223842 3.671579 47 H 2.674520 8.946510 7.720999 9.032521 8.214598 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649626 2.380134 0.000000 40 H 4.944094 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559570 8.254987 9.370024 44 H 7.140237 8.291998 3.748073 4.555452 6.653479 45 H 8.034872 6.819067 7.355567 9.204818 11.167886 46 H 5.409836 4.671601 4.716084 6.090212 9.581979 47 H 9.745262 8.545932 8.813008 10.686233 13.296652 48 H 7.740746 6.969867 6.781618 8.171291 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571461 9.171469 2.215260 10.154327 0.000000 46 H 8.520658 8.399923 4.799604 8.141208 4.297877 47 H 13.147745 11.232121 4.669340 11.549319 2.454356 48 H 10.575815 10.630538 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680702125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2715 1886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2271 2048. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 -0.000004104 -0.000002049 2 9 -0.000000210 -0.000002996 -0.000001985 3 9 0.000000267 0.000001951 -0.000002387 4 8 0.000000118 0.000001734 0.000000680 5 7 -0.000000229 -0.000001535 0.000003111 6 7 -0.000000038 -0.000000242 -0.000001258 7 7 -0.000000243 0.000000189 0.000004403 8 7 -0.000000329 -0.000001602 0.000005059 9 7 0.000000203 0.000003312 0.000002354 10 6 0.000000030 0.000000037 -0.000000256 11 6 0.000000072 -0.000000487 -0.000002348 12 6 -0.000000205 -0.000001848 0.000001330 13 6 0.000000090 0.000000526 -0.000000910 14 6 0.000000289 0.000001478 -0.000003774 15 6 -0.000000037 -0.000001376 -0.000001843 16 6 -0.000000011 -0.000000997 -0.000001690 17 6 0.000000262 0.000002595 -0.000000545 18 6 -0.000000129 -0.000001518 -0.000000847 19 6 0.000000040 -0.000000566 -0.000002209 20 6 0.000000326 0.000003103 -0.000001072 21 6 -0.000000357 -0.000002638 0.000003444 22 6 -0.000000302 -0.000003663 -0.000001175 23 6 0.000000208 0.000001501 -0.000001895 24 6 -0.000000035 -0.000000497 -0.000000204 25 6 -0.000000225 0.000000083 0.000005470 26 6 -0.000000062 -0.000001699 0.000000228 27 6 0.000000200 0.000001748 0.000000029 28 6 -0.000000067 -0.000000731 0.000000693 29 6 0.000000365 0.000002738 0.000000849 30 6 0.000000155 0.000001499 0.000001108 31 6 -0.000000117 0.000002406 0.000001931 32 1 -0.000000019 -0.000001732 -0.000003179 33 1 -0.000000249 -0.000001984 0.000001967 34 1 -0.000000318 -0.000003364 0.000000519 35 1 0.000000361 0.000002726 -0.000002975 36 1 0.000000349 0.000002089 -0.000004174 37 1 0.000000306 0.000001053 -0.000005269 38 1 0.000000067 0.000001924 0.000002154 39 1 0.000000348 0.000003829 0.000000068 40 1 -0.000000045 -0.000001810 -0.000002850 41 1 0.000000449 0.000004694 -0.000000835 42 1 -0.000000462 -0.000004028 0.000002633 43 1 -0.000000386 -0.000004950 -0.000001056 44 1 -0.000000172 0.000001220 0.000006754 45 1 -0.000000310 -0.000003437 0.000000057 46 1 0.000000222 0.000002658 -0.000000215 47 1 -0.000000235 -0.000001706 0.000001162 48 1 0.000000342 0.000004418 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000034 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 19 48 Trust test= 0.00D+00 RLast= 6.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00553 Eigenvalues --- 0.00722 0.00987 0.01357 0.01382 0.01522 Eigenvalues --- 0.01644 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02335 Eigenvalues --- 0.02412 0.02469 0.02812 0.03676 0.03881 Eigenvalues --- 0.04849 0.04998 0.05146 0.05454 0.05628 Eigenvalues --- 0.05672 0.05915 0.06575 0.06603 0.06945 Eigenvalues --- 0.07671 0.08130 0.08360 0.09244 0.12798 Eigenvalues --- 0.14379 0.15315 0.15804 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16022 Eigenvalues --- 0.16038 0.16060 0.16102 0.16385 0.17292 Eigenvalues --- 0.17920 0.19073 0.19262 0.21026 0.22028 Eigenvalues --- 0.22481 0.22832 0.23157 0.23646 0.23827 Eigenvalues --- 0.24150 0.24425 0.24668 0.24850 0.24973 Eigenvalues --- 0.25079 0.25415 0.26044 0.26289 0.27262 Eigenvalues --- 0.27591 0.28705 0.29156 0.30429 0.31592 Eigenvalues --- 0.32148 0.32724 0.33268 0.33617 0.34435 Eigenvalues --- 0.34449 0.34546 0.34601 0.34868 0.35297 Eigenvalues --- 0.35354 0.35378 0.35393 0.35534 0.35633 Eigenvalues --- 0.35708 0.35752 0.35845 0.36010 0.36170 Eigenvalues --- 0.36773 0.40109 0.41499 0.42323 0.42535 Eigenvalues --- 0.42787 0.43271 0.44780 0.45312 0.45976 Eigenvalues --- 0.46481 0.46668 0.46894 0.47167 0.47437 Eigenvalues --- 0.47983 0.48034 0.48497 0.50190 0.51308 Eigenvalues --- 0.52208 0.53020 0.54420 0.55153 0.59171 Eigenvalues --- 0.62663 0.64903 1.21935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.28691919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42065342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65432 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.890125D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398527 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214903 8 7 0 -3.938694 3.410093 0.846409 9 7 0 8.794534 0.586769 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369733 -0.127330 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335794 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381673 -0.694407 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975991 -1.370745 0.872263 41 1 0 -5.105989 -0.185768 -3.169057 42 1 0 -3.784169 1.870327 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403718 -0.904960 45 1 0 5.064148 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340672 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562484 6.340301 2.859831 1.361122 8 N 6.986773 4.557879 5.835089 4.799754 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421663 2.835610 14 C 3.988462 4.115645 6.372019 2.818553 5.004337 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342601 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143464 4.581703 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679559 11.131350 5.174380 6.776869 25 C 6.931854 5.058495 6.174877 4.064826 2.089907 26 C 4.687708 8.734150 12.415696 6.486357 7.792301 27 C 4.985254 8.162598 11.110695 5.013457 7.062875 28 C 6.062620 10.025126 13.530507 7.443750 8.886001 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099923 31 C 8.182347 11.784568 14.765716 8.563967 10.370421 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960447 6.899674 2.520365 5.199145 36 H 4.846318 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766025 5.400990 42 H 5.638281 2.993182 5.760226 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059640 6.589885 44 H 7.884372 6.061355 6.605168 4.668719 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887808 46 H 4.928049 7.580807 10.212503 4.182410 6.530085 47 H 6.755821 10.860544 14.509652 8.450484 9.722039 48 H 7.127429 10.038850 12.483709 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620550 11.151691 13.295649 0.000000 10 C 3.259664 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328955 4.134775 11.886605 1.529507 14 C 2.976544 5.407495 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994399 2.566520 17 C 5.484110 3.630271 4.466480 12.256878 2.548566 18 C 1.377987 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819292 4.602647 4.890935 13.600078 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531266 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069053 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940681 10.899377 3.515398 7.935417 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970448 11.070265 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242481 3.558760 4.831009 11.546992 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719978 41 H 7.550323 5.200334 5.515139 13.995551 4.713481 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264599 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910121 45 H 4.100916 8.244678 9.945067 5.638848 7.038270 46 H 2.461208 6.384406 8.546423 5.654465 5.008884 47 H 5.844826 9.812646 11.704490 3.497562 8.886341 48 H 4.853919 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504865 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493143 10.793831 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925433 4.114315 4.741020 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147637 25 C 4.567563 4.128008 7.414802 5.156951 4.759504 26 C 9.124059 9.107342 2.503343 10.490290 10.477608 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121192 3.772430 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134301 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537549 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853028 4.935054 5.020589 4.165141 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162571 3.951298 5.120880 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448911 4.657665 8.147962 5.913764 5.172898 45 H 9.206973 9.459182 2.733605 10.582726 10.810303 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131648 4.647485 12.615482 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113500 4.392485 12.197025 2.426404 10.192422 29 C 9.578552 4.954243 11.045009 2.426765 9.313703 30 C 10.390702 5.209824 12.190145 2.806816 10.223977 31 C 11.664531 6.608725 13.464014 4.230153 11.363386 32 H 4.769426 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447317 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586818 5.063216 5.681225 3.226184 39 H 4.610776 7.203546 3.373312 7.386085 4.187155 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564916 9.384275 2.144977 9.807312 5.253719 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764050 8.849785 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865908 4.051424 8.926237 2.148217 7.687789 47 H 10.908154 5.048811 13.172237 3.409707 11.036665 48 H 10.015836 5.899597 11.226526 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238246 6.895620 6.475925 7.220497 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590610 6.620108 7.638410 38 H 6.928006 5.496707 7.831925 6.593303 7.692803 39 H 8.741982 7.057263 9.649947 8.147042 9.392510 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862487 42 H 9.276989 8.868901 10.477779 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765275 10.700645 9.688530 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562225 3.493755 3.465574 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436890 41 H 13.012947 5.811266 6.567304 6.204106 5.484943 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681921 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593652 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805434 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559568 8.254984 9.370027 44 H 7.140240 8.292000 3.748075 4.555458 6.653480 45 H 8.034872 6.819069 7.355565 9.204815 11.167889 46 H 5.409835 4.671599 4.716085 6.090209 9.581979 47 H 9.745262 8.545933 8.813006 10.686229 13.296654 48 H 7.740745 6.969865 6.781618 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464737 4.165596 9.284410 0.000000 45 H 11.571458 9.171469 2.215261 10.154323 0.000000 46 H 8.520654 8.399925 4.799604 8.141210 4.297877 47 H 13.147741 11.232122 4.669340 11.549314 2.454356 48 H 10.575811 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679660920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2394 718. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000004126 -0.000002027 2 9 -0.000000161 -0.000003012 -0.000002005 3 9 0.000000264 0.000001945 -0.000002385 4 8 0.000000144 0.000001914 0.000000718 5 7 -0.000000296 -0.000001570 0.000002973 6 7 0.000000030 -0.000000255 -0.000001237 7 7 -0.000000101 0.000000166 0.000004311 8 7 -0.000000384 -0.000001671 0.000005074 9 7 0.000000131 0.000003286 0.000002385 10 6 -0.000000016 0.000000046 -0.000000272 11 6 0.000000049 -0.000000491 -0.000002325 12 6 -0.000000234 -0.000001876 0.000001272 13 6 0.000000069 0.000000571 -0.000000824 14 6 0.000000276 0.000001460 -0.000003777 15 6 -0.000000016 -0.000001348 -0.000001833 16 6 -0.000000007 -0.000000961 -0.000001694 17 6 0.000000244 0.000002600 -0.000000577 18 6 -0.000000126 -0.000001501 -0.000000856 19 6 0.000000031 -0.000000568 -0.000002225 20 6 0.000000320 0.000003098 -0.000001070 21 6 -0.000000361 -0.000002576 0.000003527 22 6 -0.000000273 -0.000003644 -0.000001222 23 6 0.000000212 0.000001499 -0.000001885 24 6 -0.000000056 -0.000000505 -0.000000177 25 6 -0.000000181 0.000000008 0.000005547 26 6 -0.000000148 -0.000001714 0.000000259 27 6 0.000000124 0.000001718 0.000000073 28 6 -0.000000106 -0.000000752 0.000000909 29 6 0.000000172 0.000002701 0.000000730 30 6 0.000000012 0.000001458 0.000001181 31 6 0.000000358 0.000002538 0.000001714 32 1 -0.000000034 -0.000001743 -0.000003165 33 1 -0.000000259 -0.000001960 0.000001951 34 1 -0.000000319 -0.000003382 0.000000519 35 1 0.000000360 0.000002726 -0.000002970 36 1 0.000000357 0.000002086 -0.000004174 37 1 0.000000306 0.000001054 -0.000005262 38 1 0.000000102 0.000001905 0.000002162 39 1 0.000000321 0.000003811 0.000000074 40 1 -0.000000044 -0.000001810 -0.000002850 41 1 0.000000447 0.000004696 -0.000000840 42 1 -0.000000468 -0.000004018 0.000002632 43 1 -0.000000391 -0.000004954 -0.000001071 44 1 -0.000000168 0.000001200 0.000006755 45 1 -0.000000313 -0.000003441 0.000000031 46 1 0.000000242 0.000002666 -0.000000201 47 1 -0.000000189 -0.000001703 0.000001187 48 1 0.000000354 0.000004432 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000023 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 19 49 Trust test= 0.00D+00 RLast= 5.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00553 Eigenvalues --- 0.00722 0.00987 0.01357 0.01383 0.01521 Eigenvalues --- 0.01646 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02334 Eigenvalues --- 0.02413 0.02469 0.02812 0.03687 0.03884 Eigenvalues --- 0.04840 0.04994 0.05139 0.05458 0.05628 Eigenvalues --- 0.05672 0.05916 0.06585 0.06622 0.06947 Eigenvalues --- 0.07677 0.08130 0.08360 0.09243 0.12799 Eigenvalues --- 0.14381 0.15315 0.15805 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16021 Eigenvalues --- 0.16038 0.16060 0.16101 0.16381 0.17293 Eigenvalues --- 0.17910 0.19076 0.19263 0.21027 0.22027 Eigenvalues --- 0.22479 0.22842 0.23170 0.23660 0.23829 Eigenvalues --- 0.24153 0.24426 0.24667 0.24851 0.24972 Eigenvalues --- 0.25079 0.25418 0.26045 0.26294 0.27278 Eigenvalues --- 0.27592 0.28720 0.29201 0.30437 0.31561 Eigenvalues --- 0.32144 0.32721 0.33270 0.33624 0.34434 Eigenvalues --- 0.34451 0.34546 0.34602 0.34868 0.35300 Eigenvalues --- 0.35357 0.35378 0.35394 0.35534 0.35633 Eigenvalues --- 0.35708 0.35752 0.35846 0.36011 0.36174 Eigenvalues --- 0.36768 0.40062 0.41532 0.42317 0.42458 Eigenvalues --- 0.42812 0.43297 0.44785 0.45313 0.45980 Eigenvalues --- 0.46478 0.46669 0.46897 0.47165 0.47430 Eigenvalues --- 0.47978 0.48044 0.48490 0.50200 0.51289 Eigenvalues --- 0.52208 0.53020 0.54421 0.55147 0.59174 Eigenvalues --- 0.62662 0.64815 1.21983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.82892927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42327392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 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0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.849917D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561664 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790810 -0.214906 8 7 0 -3.938695 3.410092 0.846406 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576511 0.455490 25 6 0 -3.068675 3.618147 -0.172206 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263360 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784169 1.870327 2.347762 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189264 4.403715 -0.904964 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340673 48 1 0 5.451398 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304182 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340299 2.859829 1.361122 8 N 6.986774 4.557880 5.835085 4.799752 2.196674 9 N 9.349130 12.933758 15.822812 9.619384 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503005 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869818 4.340261 20 C 7.367367 4.114607 2.357881 4.143466 4.581701 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058495 6.174873 4.064824 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792303 27 C 4.985254 8.162596 11.110697 5.013457 7.062874 28 C 6.062620 10.025124 13.530508 7.443752 8.886003 29 C 6.297770 9.529670 12.338191 6.196080 8.251318 30 C 6.763654 10.391964 13.503881 7.326110 9.099924 31 C 8.182347 11.784566 14.765718 8.563968 10.370422 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766027 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061355 6.605164 4.668717 3.130922 45 H 4.404922 8.662799 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212504 4.182410 6.530083 47 H 6.755821 10.860542 14.509653 8.450486 9.722042 48 H 7.127429 10.038848 12.483711 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328953 4.134772 11.886606 1.529507 14 C 2.976544 5.407493 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254443 12.994399 2.566520 17 C 5.484112 3.630268 4.466476 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280865 3.858739 20 C 6.819293 4.602644 4.890931 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395714 5.194960 4.979745 14.531268 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069051 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515399 7.935417 29 C 4.222036 8.044968 10.217630 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592838 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499987 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242483 3.558756 4.831005 11.546996 2.716234 40 H 7.614923 5.836483 5.196888 15.126219 4.719977 41 H 7.550325 5.200330 5.515134 13.995555 4.713482 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812650 11.704493 3.497562 8.886342 48 H 4.853919 8.325640 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458173 4.456062 4.813133 7.234717 7.034358 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397188 8.668041 6.866040 48 H 7.061069 7.838654 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925433 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567561 4.128004 7.414803 5.156949 4.759499 26 C 9.124058 9.107344 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457681 5.718974 34 H 2.952151 4.199187 4.727614 4.237007 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951297 5.120879 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448909 4.657660 8.147963 5.913761 5.172892 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043941 47 H 11.248156 11.131651 4.647485 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803430 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045010 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464016 4.230153 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927854 33 H 3.261329 3.777208 6.106375 4.773154 3.893321 34 H 2.650004 4.435855 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949461 5.809682 4.298325 6.363784 6.447314 37 H 6.865267 4.714136 5.933336 5.295420 7.529868 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203548 3.373311 7.386088 4.187150 40 H 4.582140 8.530578 2.162912 10.014826 5.867916 41 H 5.564913 9.384276 2.144977 9.807315 5.253714 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849787 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474314 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226528 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475924 7.220498 34 H 6.981249 6.634796 8.246190 7.954533 8.686309 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674142 37 H 6.527783 5.374374 7.590609 6.620109 7.638411 38 H 6.928007 5.496707 7.831926 6.593303 7.692803 39 H 8.741985 7.057265 9.649950 8.147045 9.392514 40 H 11.161263 10.312499 12.409279 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597625 11.862491 42 H 9.276990 8.868900 10.477780 10.117382 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688530 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550980 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537016 6.138519 4.707661 6.436890 41 H 13.012951 5.811265 6.567303 6.204105 5.484945 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681924 6.870205 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887713 6.744692 46 H 4.593653 5.575169 4.868592 6.223843 3.671579 47 H 2.674519 8.946510 7.721001 9.032522 8.214597 48 H 2.673212 8.049073 7.047591 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649626 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181593 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140237 8.291998 3.748073 4.555452 6.653479 45 H 8.034872 6.819067 7.355567 9.204818 11.167887 46 H 5.409836 4.671601 4.716084 6.090211 9.581978 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969866 6.781617 8.171290 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571460 9.171471 2.215260 10.154328 0.000000 46 H 8.520656 8.399923 4.799604 8.141208 4.297877 47 H 13.147745 11.232123 4.669340 11.549319 2.454356 48 H 10.575814 10.630539 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680612762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3344 2930. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000004119 -0.000001961 2 9 -0.000000208 -0.000003000 -0.000001979 3 9 0.000000261 0.000001947 -0.000002385 4 8 0.000000129 0.000001724 0.000000676 5 7 -0.000000227 -0.000001545 0.000003106 6 7 0.000000020 -0.000000232 -0.000001239 7 7 -0.000000216 0.000000179 0.000004398 8 7 -0.000000314 -0.000001603 0.000005056 9 7 0.000000044 0.000003273 0.000002427 10 6 0.000000016 0.000000045 -0.000000264 11 6 -0.000000015 -0.000000504 -0.000002372 12 6 -0.000000222 -0.000001837 0.000001332 13 6 0.000000085 0.000000526 -0.000000920 14 6 0.000000287 0.000001472 -0.000003780 15 6 0.000000095 -0.000001340 -0.000001902 16 6 -0.000000001 -0.000000992 -0.000001696 17 6 0.000000263 0.000002590 -0.000000539 18 6 -0.000000386 -0.000001561 -0.000000923 19 6 0.000000033 -0.000000566 -0.000002203 20 6 0.000000351 0.000003107 -0.000001070 21 6 -0.000000375 -0.000002617 0.000003427 22 6 -0.000000288 -0.000003663 -0.000001114 23 6 0.000000209 0.000001503 -0.000001895 24 6 -0.000000108 -0.000000513 -0.000000177 25 6 -0.000000257 0.000000079 0.000005503 26 6 0.000000187 -0.000001657 0.000000369 27 6 0.000000215 0.000001765 -0.000000215 28 6 -0.000000002 -0.000000677 0.000000370 29 6 0.000000624 0.000002765 0.000000996 30 6 0.000000036 0.000001464 0.000001203 31 6 -0.000000034 0.000002430 0.000001886 32 1 -0.000000021 -0.000001732 -0.000003170 33 1 -0.000000233 -0.000001985 0.000001969 34 1 -0.000000317 -0.000003371 0.000000523 35 1 0.000000366 0.000002731 -0.000002975 36 1 0.000000351 0.000002091 -0.000004170 37 1 0.000000308 0.000001053 -0.000005263 38 1 0.000000061 0.000001931 0.000002159 39 1 0.000000342 0.000003828 0.000000071 40 1 -0.000000049 -0.000001810 -0.000002848 41 1 0.000000446 0.000004694 -0.000000839 42 1 -0.000000458 -0.000004028 0.000002630 43 1 -0.000000368 -0.000004949 -0.000001043 44 1 -0.000000168 0.000001214 0.000006754 45 1 -0.000000357 -0.000003450 0.000000088 46 1 0.000000181 0.000002649 -0.000000189 47 1 -0.000000290 -0.000001720 0.000001186 48 1 0.000000292 0.000004410 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000058 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 19 50 Trust test= 0.00D+00 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00220 0.00328 0.00510 0.00552 Eigenvalues --- 0.00721 0.00987 0.01357 0.01382 0.01522 Eigenvalues --- 0.01644 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02333 Eigenvalues --- 0.02413 0.02469 0.02813 0.03680 0.03880 Eigenvalues --- 0.04851 0.05000 0.05148 0.05454 0.05628 Eigenvalues --- 0.05672 0.05916 0.06591 0.06610 0.06951 Eigenvalues --- 0.07674 0.08133 0.08359 0.09243 0.12797 Eigenvalues --- 0.14367 0.15315 0.15801 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16025 Eigenvalues --- 0.16038 0.16063 0.16101 0.16386 0.17297 Eigenvalues --- 0.17922 0.19071 0.19268 0.21016 0.22029 Eigenvalues --- 0.22474 0.22856 0.23159 0.23641 0.23830 Eigenvalues --- 0.24156 0.24427 0.24671 0.24845 0.24971 Eigenvalues --- 0.25080 0.25417 0.26045 0.26295 0.27275 Eigenvalues --- 0.27623 0.28731 0.29164 0.30436 0.31576 Eigenvalues --- 0.32146 0.32734 0.33264 0.33630 0.34435 Eigenvalues --- 0.34454 0.34546 0.34602 0.34868 0.35292 Eigenvalues --- 0.35362 0.35377 0.35394 0.35533 0.35630 Eigenvalues --- 0.35710 0.35740 0.35847 0.36014 0.36191 Eigenvalues --- 0.36757 0.40171 0.41610 0.42316 0.42561 Eigenvalues --- 0.42739 0.43236 0.44780 0.45315 0.45976 Eigenvalues --- 0.46479 0.46674 0.46905 0.47181 0.47429 Eigenvalues --- 0.47979 0.48045 0.48502 0.50198 0.51257 Eigenvalues --- 0.52206 0.53022 0.54430 0.55152 0.59159 Eigenvalues --- 0.62661 0.64912 1.22075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.16847407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41219840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.690835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561670 -1.047581 1.718909 3 9 0 -6.947794 -0.992663 -1.521992 4 8 0 -0.807759 0.398530 -1.194509 5 7 0 -2.257176 1.996785 0.867209 6 7 0 1.600883 -1.023179 0.196057 7 7 0 -2.030860 2.790813 -0.214897 8 7 0 -3.938697 3.410091 0.846413 9 7 0 8.794534 0.586765 -1.735850 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428440 0.829434 1.090162 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410687 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939336 -0.824391 0.434775 17 6 0 -3.439290 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035238 0.121273 20 6 0 -4.765940 -0.361744 -2.155282 21 6 0 -3.400449 2.371648 1.469806 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660446 -0.795983 -1.188876 24 6 0 3.998590 -0.576511 0.455488 25 6 0 -3.068675 3.618149 -0.172197 26 6 0 5.138367 -0.425952 1.262437 27 6 0 4.132251 -0.415498 -0.932906 28 6 0 6.369732 -0.127322 0.707189 29 6 0 5.359254 -0.116876 -1.500661 30 6 0 6.491202 0.029705 -0.683636 31 6 0 7.755720 0.335791 -1.260867 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388572 1.150083 1.200266 34 1 0 -1.755648 0.368895 2.023101 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752281 -2.572954 -1.399085 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334591 -1.263355 39 1 0 -2.718016 0.172073 -2.524616 40 1 0 -5.975992 -1.370745 0.872257 41 1 0 -5.105985 -0.185765 -3.169060 42 1 0 -3.784173 1.870321 2.347764 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189262 4.403719 -0.904953 45 1 0 5.064146 -0.542754 2.339073 46 1 0 3.254123 -0.529280 -1.559052 47 1 0 7.242929 -0.013638 1.340670 48 1 0 5.451400 0.004587 -2.574819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497559 4.261838 6.304180 0.000000 5 N 4.899495 3.419833 6.053675 2.984278 0.000000 6 N 2.573561 5.382530 8.719662 3.123537 4.945225 7 N 5.805427 4.562482 6.340302 2.859831 1.361122 8 N 6.986772 4.557876 5.835088 4.799754 2.196674 9 N 9.349130 12.933762 15.822806 9.619381 11.441344 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123599 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372335 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835610 14 C 3.988463 4.115645 6.372018 2.818554 5.004337 15 C 1.755668 4.177165 7.841858 2.980705 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291714 9.970758 4.342598 5.732922 19 C 6.533214 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143464 4.581704 21 C 5.764658 3.432079 5.731763 4.208778 1.345629 22 C 1.710343 6.015026 10.141189 5.030170 5.800981 23 C 7.481186 3.594910 1.344215 4.997546 4.858939 24 C 3.975541 7.679562 11.131349 5.174378 6.776871 25 C 6.931852 5.058493 6.174876 4.064826 2.089907 26 C 4.687709 8.734153 12.415695 6.486352 7.792299 27 C 4.985254 8.162601 11.110694 5.013459 7.062882 28 C 6.062621 10.025128 13.530505 7.443746 8.886000 29 C 6.297770 9.529676 12.338188 6.196081 8.251326 30 C 6.763654 10.391968 13.503877 7.326108 9.099926 31 C 8.182347 11.784570 14.765714 8.563966 10.370424 32 H 2.792845 2.384667 6.102703 3.303322 4.044354 33 H 3.169607 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899672 2.520366 5.199145 36 H 4.846319 3.914401 5.431922 3.124689 5.125770 37 H 3.964990 4.650943 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328971 0.973980 2.528265 39 H 6.397221 4.495198 4.500321 2.338707 3.878972 40 H 6.954295 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766025 5.400991 42 H 5.638281 2.993179 5.760224 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059637 6.589884 44 H 7.884370 6.061354 6.605168 4.668720 3.130922 45 H 4.404923 8.662803 12.625250 6.917477 7.887801 46 H 4.928049 7.580810 10.212502 4.182416 6.530097 47 H 6.755821 10.860545 14.509649 8.450478 9.722035 48 H 7.127429 10.038853 12.483708 6.421644 8.674016 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620550 11.151694 13.295653 0.000000 10 C 3.259665 2.981940 4.402420 10.472067 0.000000 11 C 2.489918 4.477497 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680552 3.328955 4.134774 11.886604 1.529507 14 C 2.976543 5.407495 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254443 12.994399 2.566520 17 C 5.484109 3.630272 4.466480 12.256875 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873155 5.025507 4.697243 14.280863 3.858740 20 C 6.819291 4.602648 4.890935 13.600074 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444843 7.937066 7.764893 4.747995 23 C 7.395712 5.194962 4.979747 14.531263 4.325160 24 C 2.452716 6.938483 8.890801 5.399652 5.567640 25 C 6.594111 1.327919 1.355652 12.343825 4.069052 26 C 3.742678 7.995493 9.863132 4.835584 6.807083 27 C 2.837544 6.984261 9.107211 4.835921 5.722695 28 C 4.879112 8.940677 10.899375 3.515398 7.935415 29 C 4.222036 8.044975 10.217639 3.514480 7.023155 30 C 5.079138 8.970450 11.070269 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346031 7.080579 9.273048 2.816442 36 H 4.023678 5.499991 6.754221 11.015104 2.759811 37 H 3.183470 6.417011 7.837760 10.016458 3.494632 38 H 3.848571 2.036441 4.123124 9.902049 1.933723 39 H 5.242478 3.558762 4.831010 11.546987 2.716234 40 H 7.614925 5.836483 5.196887 15.126219 4.719978 41 H 7.550321 5.200335 5.515140 13.995546 4.713481 42 H 6.480820 3.238618 2.156113 13.287110 3.897774 43 H 3.361954 7.264597 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910121 45 H 4.100917 8.244668 9.945059 5.638847 7.038267 46 H 2.461208 6.384420 8.546435 5.654464 5.008888 47 H 5.844826 9.812639 11.704485 3.497561 8.886338 48 H 4.853919 8.325653 10.558229 3.495618 7.400950 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175511 3.077217 1.395167 3.820732 4.503000 17 C 3.561827 3.647655 1.396626 3.591317 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074039 2.795723 5.164141 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504865 6.180434 26 C 6.160035 6.687946 8.310171 6.611825 4.721851 27 C 5.227209 6.046812 7.132303 5.283689 4.131877 28 C 7.355722 7.865974 9.434866 7.672177 5.972264 29 C 6.590918 7.326708 8.411081 6.556637 5.516105 30 C 7.549432 8.155161 9.488342 7.656318 6.313021 31 C 8.920860 9.493146 10.793830 8.952482 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692128 3.769317 3.741920 39 H 3.744260 3.893809 2.131707 3.594441 4.909596 40 H 5.172946 5.056530 3.427959 5.628663 6.493768 41 H 5.621731 5.718036 3.426279 5.354581 7.007305 42 H 4.941454 2.866093 3.708907 6.203338 5.552555 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234720 7.034359 45 H 6.337517 6.752507 8.532472 6.954347 4.842800 46 H 4.582425 5.548949 6.333405 4.472181 3.733568 47 H 8.292700 8.715857 10.397184 8.668042 6.866040 48 H 7.061069 7.838664 8.701084 6.854994 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125670 2.427395 0.000000 21 C 3.402404 4.126870 6.925434 4.114313 4.741019 22 C 6.649692 7.239831 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779543 1.463873 9.287802 9.147635 25 C 4.567562 4.128009 7.414802 5.156950 4.759505 26 C 9.124059 9.107338 2.503344 10.490290 10.477605 27 C 8.196844 7.623732 2.482315 9.483278 8.981920 28 C 10.336198 10.121188 3.772431 11.691627 11.500082 29 C 9.524194 8.803318 3.759334 10.793263 10.149288 30 C 10.525039 9.993441 4.270586 11.838559 11.359675 31 C 11.874155 11.218448 5.693911 13.172233 12.572927 32 H 2.772187 3.861450 4.307438 4.003975 4.835607 33 H 4.134301 4.466943 3.700099 5.457682 5.718975 34 H 2.952152 4.199188 4.727616 4.237009 5.201401 35 H 4.537547 3.777304 4.084653 5.553788 4.932702 36 H 3.347197 2.967314 5.334159 4.130793 3.813584 37 H 4.554959 4.597894 4.284787 5.519393 5.551183 38 H 3.973645 2.853028 4.935052 5.020588 4.165141 39 H 3.352993 1.084759 6.559278 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883568 3.402265 1.083672 42 H 3.308334 4.620371 7.162573 3.951295 5.120880 43 H 7.562884 8.271685 2.221481 8.916127 9.540055 44 H 5.448910 4.657666 8.147961 5.913763 5.172898 45 H 9.206973 9.459178 2.733606 10.582725 10.810300 46 H 7.470494 6.707305 2.674824 8.704698 8.043939 47 H 11.248155 11.131644 4.647485 12.615482 12.512225 48 H 9.895998 8.927110 4.628948 11.105779 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664242 5.218762 8.242293 0.000000 26 C 8.987821 3.009792 11.079721 1.404609 9.261126 27 C 8.383482 3.777861 9.803428 1.404076 8.288686 28 C 10.113499 4.392486 12.197023 2.426404 10.192419 29 C 9.578560 4.954244 11.045008 2.426765 9.313711 30 C 10.390706 5.209824 12.190143 2.806816 10.223979 31 C 11.664535 6.608725 13.464012 4.230153 11.363388 32 H 4.769425 4.220665 4.865482 5.680619 5.927855 33 H 3.261330 3.777205 6.106376 4.773156 3.893322 34 H 2.650004 4.435856 5.188563 6.038415 4.135338 35 H 6.311346 4.899526 5.688368 4.867000 6.504530 36 H 5.949460 5.809682 4.298322 6.363784 6.447317 37 H 6.865267 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586815 5.063215 5.681224 3.226184 39 H 4.610776 7.203544 3.373312 7.386081 4.187156 40 H 4.582139 8.530583 2.162912 10.014829 5.867916 41 H 5.564917 9.384274 2.144977 9.807309 5.253721 42 H 1.081380 6.874142 4.810135 8.374909 3.149133 43 H 7.545664 1.080707 9.799141 2.937995 8.440739 44 H 3.132634 8.506042 5.764050 8.849785 1.081015 45 H 8.994372 2.702509 11.292804 2.164357 9.474300 46 H 7.865919 4.051424 8.926237 2.148217 7.687802 47 H 10.908150 5.048811 13.172234 3.409707 11.036658 48 H 10.015847 5.899597 11.226526 3.410439 9.561490 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747591 5.238255 6.895620 6.475932 7.220501 34 H 6.981249 6.634803 8.246191 7.954540 8.686312 35 H 6.245106 4.596581 7.173439 5.787742 6.985435 36 H 7.692486 6.284875 8.739828 7.524398 8.674140 37 H 6.527786 5.374368 7.590611 6.620104 7.638409 38 H 6.928001 5.496711 7.831920 6.593307 7.692802 39 H 8.741977 7.057261 9.649942 8.147041 9.392506 40 H 11.161265 10.312502 12.409281 11.648637 12.641717 41 H 11.164345 9.507794 12.112836 10.597619 11.862483 42 H 9.276989 8.868909 10.477780 10.117391 10.870170 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867761 8.765282 10.700640 9.688538 10.625082 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219014 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493756 3.465575 39 H 10.550972 4.312315 4.500840 4.652593 3.455858 40 H 14.000800 4.537020 6.138519 4.707663 6.436888 41 H 13.012942 5.811266 6.567304 6.204107 5.484939 42 H 12.187951 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585015 5.190722 5.964662 44 H 11.681924 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829691 5.821917 6.887709 6.744694 46 H 4.593652 5.575168 4.868606 6.223853 3.671573 47 H 2.674519 8.946511 7.720995 9.032521 8.214598 48 H 2.673211 8.049072 7.047603 8.556584 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380132 0.000000 40 H 4.944092 6.182859 5.997400 4.953125 0.000000 41 H 4.480939 6.246823 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268855 4.181591 43 H 6.855972 5.696009 6.559565 8.254982 9.370031 44 H 7.140241 8.292001 3.748076 4.555460 6.653479 45 H 8.034875 6.819074 7.355556 9.204809 11.167890 46 H 5.409830 4.671590 4.716094 6.090209 9.581980 47 H 9.745263 8.545936 8.812999 10.686222 13.296654 48 H 7.740741 6.969858 6.781625 8.171287 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423626 7.523209 0.000000 44 H 5.464739 4.165596 9.284407 0.000000 45 H 11.571453 9.171465 2.215262 10.154312 0.000000 46 H 8.520653 8.399935 4.799604 8.141224 4.297877 47 H 13.147736 11.232120 4.669341 11.549306 2.454356 48 H 10.575808 10.630550 6.335601 9.838793 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679716229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3342 1630. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004130 -0.000002082 2 9 -0.000000164 -0.000003012 -0.000002022 3 9 0.000000257 0.000001946 -0.000002390 4 8 0.000000131 0.000001921 0.000000701 5 7 -0.000000314 -0.000001565 0.000002980 6 7 0.000000054 -0.000000263 -0.000001165 7 7 -0.000000103 0.000000175 0.000004292 8 7 -0.000000398 -0.000001672 0.000005080 9 7 0.000000306 0.000003327 0.000002300 10 6 0.000000005 0.000000037 -0.000000249 11 6 0.000000095 -0.000000488 -0.000002310 12 6 -0.000000215 -0.000001880 0.000001263 13 6 0.000000081 0.000000570 -0.000000802 14 6 0.000000277 0.000001467 -0.000003763 15 6 -0.000000152 -0.000001361 -0.000001827 16 6 -0.000000015 -0.000000971 -0.000001666 17 6 0.000000242 0.000002606 -0.000000597 18 6 0.000000124 -0.000001452 -0.000000843 19 6 0.000000029 -0.000000566 -0.000002240 20 6 0.000000287 0.000003092 -0.000001072 21 6 -0.000000350 -0.000002586 0.000003540 22 6 -0.000000239 -0.000003622 -0.000001316 23 6 0.000000236 0.000001500 -0.000001871 24 6 0.000000018 -0.000000497 -0.000000155 25 6 -0.000000156 -0.000000001 0.000005535 26 6 -0.000000404 -0.000001751 0.000000143 27 6 0.000000082 0.000001686 0.000000299 28 6 -0.000000190 -0.000000802 0.000001199 29 6 -0.000000065 0.000002671 0.000000600 30 6 0.000000104 0.000001484 0.000001097 31 6 0.000000302 0.000002527 0.000001746 32 1 -0.000000032 -0.000001744 -0.000003172 33 1 -0.000000276 -0.000001955 0.000001950 34 1 -0.000000327 -0.000003381 0.000000520 35 1 0.000000356 0.000002724 -0.000002973 36 1 0.000000354 0.000002082 -0.000004177 37 1 0.000000305 0.000001055 -0.000005267 38 1 0.000000109 0.000001901 0.000002163 39 1 0.000000325 0.000003812 0.000000070 40 1 -0.000000036 -0.000001809 -0.000002850 41 1 0.000000449 0.000004695 -0.000000834 42 1 -0.000000474 -0.000004007 0.000002635 43 1 -0.000000405 -0.000004952 -0.000001103 44 1 -0.000000170 0.000001201 0.000006757 45 1 -0.000000289 -0.000003437 -0.000000023 46 1 0.000000285 0.000002677 -0.000000203 47 1 -0.000000133 -0.000001695 0.000001200 48 1 0.000000376 0.000004439 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000048 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 19 51 DE= -3.00D-11 DEPred=-1.69D-12 R= 1.78D+01 Trust test= 1.78D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00216 0.00329 0.00510 0.00552 Eigenvalues --- 0.00720 0.00987 0.01357 0.01384 0.01521 Eigenvalues --- 0.01647 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02331 Eigenvalues --- 0.02414 0.02469 0.02813 0.03690 0.03885 Eigenvalues --- 0.04842 0.04994 0.05139 0.05459 0.05628 Eigenvalues --- 0.05672 0.05916 0.06602 0.06627 0.06954 Eigenvalues --- 0.07680 0.08136 0.08362 0.09243 0.12797 Eigenvalues --- 0.14379 0.15316 0.15808 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16024 Eigenvalues --- 0.16038 0.16063 0.16100 0.16381 0.17296 Eigenvalues --- 0.17909 0.19075 0.19270 0.21038 0.22028 Eigenvalues --- 0.22477 0.22857 0.23171 0.23664 0.23829 Eigenvalues --- 0.24154 0.24427 0.24676 0.24846 0.24971 Eigenvalues --- 0.25084 0.25419 0.26045 0.26298 0.27286 Eigenvalues --- 0.27605 0.28737 0.29220 0.30445 0.31545 Eigenvalues --- 0.32151 0.32734 0.33259 0.33645 0.34435 Eigenvalues --- 0.34455 0.34546 0.34602 0.34869 0.35309 Eigenvalues --- 0.35362 0.35378 0.35396 0.35533 0.35628 Eigenvalues --- 0.35709 0.35738 0.35844 0.36018 0.36173 Eigenvalues --- 0.36784 0.40089 0.41564 0.42329 0.42555 Eigenvalues --- 0.42826 0.43338 0.44790 0.45319 0.45972 Eigenvalues --- 0.46463 0.46672 0.46902 0.47170 0.47432 Eigenvalues --- 0.47983 0.48052 0.48512 0.50198 0.51249 Eigenvalues --- 0.52212 0.53023 0.54424 0.55148 0.59174 Eigenvalues --- 0.62649 0.64802 1.22019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.60322686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42534273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.504761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561664 -1.047583 1.718910 3 9 0 -6.947797 -0.992666 -1.521981 4 8 0 -0.807761 0.398529 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214907 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794536 0.586767 -1.735845 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829436 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439295 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121279 20 6 0 -4.765945 -0.361746 -2.155277 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998591 -0.576511 0.455490 25 6 0 -3.068676 3.618147 -0.172206 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132250 -0.415485 -0.932903 28 6 0 6.369735 -0.127335 0.707192 29 6 0 5.359253 -0.116862 -1.500657 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172073 -2.524616 40 1 0 -5.975989 -1.370748 0.872265 41 1 0 -5.105993 -0.185766 -3.169054 42 1 0 -3.784169 1.870329 2.347762 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189264 4.403715 -0.904965 45 1 0 5.064150 -0.542779 2.339073 46 1 0 3.254120 -0.529257 -1.559049 47 1 0 7.242933 -0.013662 1.340672 48 1 0 5.451397 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304182 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123540 4.945224 7 N 5.805430 4.562485 6.340299 2.859828 1.361122 8 N 6.986775 4.557882 5.835087 4.799752 2.196674 9 N 9.349130 12.933758 15.822812 9.619385 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123595 6.378011 2.386895 3.823055 12 C 3.503005 2.910185 6.372333 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372020 2.818554 5.004336 15 C 1.755668 4.177160 7.841858 2.980707 4.315828 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620148 18 C 2.543036 6.291709 9.970759 4.342602 5.732923 19 C 6.533210 2.340368 2.347532 4.869818 4.340262 20 C 7.367367 4.114607 2.357881 4.143466 4.581701 21 C 5.764661 3.432086 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800984 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174382 6.776871 25 C 6.931856 5.058497 6.174874 4.064823 2.089907 26 C 4.687708 8.734148 12.415698 6.486359 7.792305 27 C 4.985254 8.162596 11.110697 5.013458 7.062874 28 C 6.062620 10.025124 13.530509 7.443753 8.886005 29 C 6.297770 9.529670 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503881 7.326111 9.099925 31 C 8.182347 11.784566 14.765719 8.563969 10.370423 32 H 2.792845 2.384662 6.102700 3.303322 4.044354 33 H 3.169612 3.894516 7.417912 2.544700 2.078344 34 H 3.160729 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899676 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964987 4.650939 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328973 0.973980 2.528263 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954289 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766027 5.400987 42 H 5.638283 2.993188 5.760225 4.855195 2.130670 43 H 2.443860 6.819026 11.099270 6.059641 6.589887 44 H 7.884373 6.061357 6.605165 4.668716 3.130922 45 H 4.404922 8.662799 12.625253 6.917487 7.887814 46 H 4.928049 7.580804 10.212504 4.182409 6.530083 47 H 6.755821 10.860542 14.509654 8.450487 9.722044 48 H 7.127429 10.038848 12.483711 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134773 11.886607 1.529507 14 C 2.976544 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254445 12.994399 2.566520 17 C 5.484112 3.630267 4.466477 12.256881 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697245 14.280865 3.858739 20 C 6.819294 4.602644 4.890931 13.600082 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395714 5.194960 4.979746 14.531268 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069051 26 C 3.742677 7.995502 9.863140 4.835585 6.807087 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940685 10.899382 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346028 7.080579 9.273050 2.816442 36 H 4.023679 5.499987 6.754221 11.015106 2.759811 37 H 3.183472 6.417008 7.837760 10.016460 3.494632 38 H 3.848572 2.036437 4.123123 9.902051 1.933723 39 H 5.242484 3.558755 4.831005 11.546996 2.716234 40 H 7.614923 5.836484 5.196891 15.126218 4.719977 41 H 7.550326 5.200330 5.515134 13.995556 4.713482 42 H 6.480819 3.238618 2.156113 13.287106 3.897776 43 H 3.361954 7.264602 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910119 45 H 4.100916 8.244684 9.945073 5.638848 7.038273 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812653 11.704495 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502997 17 C 3.561828 3.647653 1.396627 3.591320 4.895401 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842426 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074037 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744263 3.893808 2.131707 3.594445 4.909599 40 H 5.172943 5.056530 3.427959 5.628663 6.493764 41 H 5.621732 5.718034 3.426279 5.354585 7.007307 42 H 4.941456 2.866094 3.708909 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458173 4.456062 4.813133 7.234717 7.034358 45 H 6.337517 6.752516 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126868 6.925434 4.114316 4.741017 22 C 6.649689 7.239834 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147640 25 C 4.567563 4.128004 7.414803 5.156951 4.759499 26 C 9.124059 9.107345 2.503343 10.490290 10.477611 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121195 3.772430 11.691627 11.500089 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772184 3.861449 4.307438 4.003971 4.835606 33 H 4.134300 4.466943 3.700100 5.457681 5.718974 34 H 2.952150 4.199187 4.727615 4.237007 5.201399 35 H 4.537548 3.777309 4.084654 5.553790 4.932708 36 H 3.347197 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519392 5.551185 38 H 3.973646 2.853030 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308339 4.620371 7.162572 3.951299 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657660 8.147964 5.913763 5.172892 45 H 9.206973 9.459185 2.733605 10.582725 10.810306 46 H 7.470490 6.707305 2.674824 8.704696 8.043941 47 H 11.248156 11.131652 4.647484 12.615483 12.512233 48 H 9.895995 8.927112 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029087 2.531775 9.800466 0.000000 25 C 2.088064 7.664246 5.218759 8.242294 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261136 27 C 8.383474 3.777860 9.803430 1.404076 8.288677 28 C 10.113503 4.392485 12.197027 2.426404 10.192427 29 C 9.578552 4.954243 11.045010 2.426765 9.313703 30 C 10.390704 5.209824 12.190147 2.806816 10.223979 31 C 11.664533 6.608725 13.464016 4.230153 11.363389 32 H 4.769426 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777209 6.106375 4.773155 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688372 4.867000 6.504527 36 H 5.949462 5.809682 4.298324 6.363784 6.447314 37 H 6.865268 4.714136 5.933336 5.295419 7.529868 38 H 3.739829 5.586819 5.063217 5.681227 3.226181 39 H 4.610773 7.203549 3.373311 7.386088 4.187149 40 H 4.582142 8.530578 2.162912 10.014826 5.867918 41 H 5.564913 9.384277 2.144977 9.807315 5.253714 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440744 44 H 3.132634 8.506047 5.764047 8.849788 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474317 46 H 7.865905 4.051424 8.926237 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036671 48 H 10.015834 5.899597 11.226528 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238246 6.895624 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928009 5.496707 7.831928 6.593303 7.692804 39 H 8.741986 7.057266 9.649952 8.147046 9.392515 40 H 11.161263 10.312499 12.409279 11.648635 12.641715 41 H 11.164352 9.507800 12.112845 10.597625 11.862491 42 H 9.276992 8.868901 10.477782 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765274 10.700651 9.688530 10.625083 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562223 3.493755 3.465575 39 H 10.550981 4.312316 4.500840 4.652592 3.455864 40 H 14.000799 4.537016 6.138519 4.707661 6.436889 41 H 13.012952 5.811266 6.567303 6.204105 5.484946 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190723 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118490 45 H 4.579954 6.829689 5.821929 6.887715 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721003 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380134 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716900 2.499150 4.300388 42 H 6.157127 6.977053 4.550296 5.268853 4.181596 43 H 6.855971 5.696007 6.559569 8.254987 9.370025 44 H 7.140237 8.291998 3.748073 4.555451 6.653481 45 H 8.034871 6.819065 7.355568 9.204819 11.167888 46 H 5.409836 4.671601 4.716083 6.090211 9.581978 47 H 9.745261 8.545930 8.813010 10.686234 13.296653 48 H 7.740746 6.969866 6.781617 8.171290 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423629 7.523209 0.000000 44 H 5.464731 4.165596 9.284413 0.000000 45 H 11.571461 9.171473 2.215260 10.154331 0.000000 46 H 8.520656 8.399923 4.799604 8.141206 4.297877 47 H 13.147746 11.232125 4.669340 11.549322 2.454356 48 H 10.575814 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679821925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004101 -0.000002028 2 9 -0.000000217 -0.000002991 -0.000001995 3 9 0.000000312 0.000001957 -0.000002377 4 8 0.000000122 0.000001736 0.000000682 5 7 -0.000000146 -0.000001497 0.000002980 6 7 0.000000108 -0.000000210 -0.000001185 7 7 -0.000000333 0.000000204 0.000004458 8 7 -0.000000405 -0.000001540 0.000005058 9 7 0.000000385 0.000003361 0.000002272 10 6 0.000000089 0.000000053 -0.000000249 11 6 0.000000100 -0.000000481 -0.000002338 12 6 -0.000000207 -0.000001837 0.000001343 13 6 0.000000133 0.000000525 -0.000000877 14 6 0.000000301 0.000001466 -0.000003774 15 6 -0.000000144 -0.000001418 -0.000001821 16 6 -0.000000094 -0.000001030 -0.000001603 17 6 0.000000206 0.000002610 -0.000000646 18 6 0.000000115 -0.000001466 -0.000000893 19 6 0.000000043 -0.000000556 -0.000002247 20 6 0.000000282 0.000003087 -0.000001047 21 6 -0.000000367 -0.000002690 0.000003516 22 6 -0.000000254 -0.000003647 -0.000001358 23 6 0.000000212 0.000001503 -0.000001901 24 6 0.000000013 -0.000000488 -0.000000160 25 6 -0.000000097 0.000000031 0.000005415 26 6 -0.000000458 -0.000001773 0.000000052 27 6 0.000000112 0.000001704 0.000000401 28 6 -0.000000176 -0.000000803 0.000001184 29 6 -0.000000028 0.000002689 0.000000599 30 6 0.000000220 0.000001519 0.000001056 31 6 0.000000009 0.000002428 0.000001870 32 1 -0.000000027 -0.000001729 -0.000003172 33 1 -0.000000250 -0.000001995 0.000001969 34 1 -0.000000321 -0.000003383 0.000000530 35 1 0.000000365 0.000002731 -0.000002981 36 1 0.000000337 0.000002089 -0.000004176 37 1 0.000000304 0.000001057 -0.000005267 38 1 0.000000059 0.000001923 0.000002156 39 1 0.000000367 0.000003835 0.000000067 40 1 -0.000000037 -0.000001807 -0.000002853 41 1 0.000000462 0.000004694 -0.000000823 42 1 -0.000000475 -0.000004048 0.000002649 43 1 -0.000000434 -0.000004953 -0.000001086 44 1 -0.000000185 0.000001230 0.000006758 45 1 -0.000000244 -0.000003408 -0.000000028 46 1 0.000000302 0.000002672 -0.000000231 47 1 -0.000000138 -0.000001684 0.000001164 48 1 0.000000401 0.000004433 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002017 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 0.000000044 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 19 52 DE= -5.91D-12 DEPred=-1.50D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00554 Eigenvalues --- 0.00720 0.00987 0.01357 0.01384 0.01522 Eigenvalues --- 0.01644 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02129 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02332 Eigenvalues --- 0.02414 0.02469 0.02814 0.03681 0.03883 Eigenvalues --- 0.04852 0.04999 0.05149 0.05455 0.05628 Eigenvalues --- 0.05672 0.05914 0.06603 0.06627 0.06955 Eigenvalues --- 0.07676 0.08141 0.08365 0.09242 0.12800 Eigenvalues --- 0.14383 0.15313 0.15807 0.15973 0.15999 Eigenvalues --- 0.16002 0.16006 0.16008 0.16012 0.16027 Eigenvalues --- 0.16043 0.16060 0.16100 0.16385 0.17300 Eigenvalues --- 0.17923 0.19076 0.19279 0.21028 0.22027 Eigenvalues --- 0.22480 0.22838 0.23159 0.23671 0.23825 Eigenvalues --- 0.24157 0.24429 0.24686 0.24849 0.24973 Eigenvalues --- 0.25088 0.25423 0.26043 0.26300 0.27285 Eigenvalues --- 0.27592 0.28745 0.29187 0.30443 0.31581 Eigenvalues --- 0.32149 0.32732 0.33241 0.33654 0.34435 Eigenvalues --- 0.34455 0.34547 0.34603 0.34870 0.35306 Eigenvalues --- 0.35361 0.35379 0.35393 0.35535 0.35631 Eigenvalues --- 0.35709 0.35752 0.35843 0.36021 0.36162 Eigenvalues --- 0.36786 0.40126 0.41482 0.42334 0.42501 Eigenvalues --- 0.42946 0.43406 0.44782 0.45333 0.45967 Eigenvalues --- 0.46461 0.46671 0.46895 0.47160 0.47438 Eigenvalues --- 0.47997 0.48036 0.48482 0.50169 0.51198 Eigenvalues --- 0.52206 0.53025 0.54421 0.55149 0.59218 Eigenvalues --- 0.62612 0.64929 1.21916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.29317883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41852355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21004 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.325817D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047580 1.718911 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807761 0.398527 -1.194514 5 7 0 -2.257174 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938693 3.410094 0.846409 9 7 0 8.794535 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439294 -0.162856 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400445 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068673 3.618149 -0.172203 26 6 0 5.138367 -0.425960 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369733 -0.127330 0.707192 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260862 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150083 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172070 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185768 -3.169056 42 1 0 -3.784168 1.870327 2.347763 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189261 4.403718 -0.904961 45 1 0 5.064147 -0.542770 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340673 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859830 1.361122 8 N 6.986773 4.557880 5.835090 4.799754 2.196674 9 N 9.349130 12.933760 15.822811 9.619384 11.441341 10 C 3.769769 2.880124 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342602 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143464 4.581703 21 C 5.764659 3.432083 5.731764 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679558 11.131351 5.174381 6.776869 25 C 6.931854 5.058496 6.174877 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486357 7.792300 27 C 4.985254 8.162598 11.110696 5.013458 7.062875 28 C 6.062620 10.025125 13.530507 7.443751 8.886001 29 C 6.297770 9.529672 12.338191 6.196081 8.251319 30 C 6.763654 10.391965 13.503880 7.326111 9.099923 31 C 8.182347 11.784567 14.765718 8.563969 10.370421 32 H 2.792844 2.384665 6.102701 3.303322 4.044355 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960447 6.899675 2.520365 5.199144 36 H 4.846319 3.914403 5.431925 3.124687 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495199 4.500321 2.338707 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198065 2.599265 4.766025 5.400990 42 H 5.638281 2.993183 5.760226 4.855195 2.130671 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061356 6.605169 4.668719 3.130922 45 H 4.404922 8.662800 12.625251 6.917484 7.887807 46 H 4.928049 7.580807 10.212504 4.182412 6.530086 47 H 6.755820 10.860542 14.509652 8.450485 9.722039 48 H 7.127429 10.038850 12.483711 6.421642 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328955 4.134775 11.886606 1.529507 14 C 2.976544 5.407494 6.876428 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630271 4.466480 12.256880 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697246 14.280865 3.858740 20 C 6.819293 4.602647 4.890935 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395714 5.194962 4.979749 14.531268 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742677 7.995497 9.863134 4.835585 6.807085 27 C 2.837543 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940681 10.899376 3.515399 7.935416 29 C 4.222035 8.044968 10.217630 3.514481 7.023153 30 C 5.079138 8.970449 11.070265 2.592838 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016461 3.494632 38 H 3.848572 2.036440 4.123124 9.902051 1.933723 39 H 5.242482 3.558759 4.831009 11.546994 2.716234 40 H 7.614925 5.836484 5.196890 15.126219 4.719978 41 H 7.550324 5.200333 5.515139 13.995554 4.713481 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264599 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910121 45 H 4.100916 8.244677 9.945065 5.638848 7.038270 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844825 9.812646 11.704488 3.497563 8.886341 48 H 4.853919 8.325642 10.558217 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017942 6.504864 6.180434 26 C 6.160034 6.687947 8.310172 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355721 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456063 4.813136 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548939 6.333404 4.472186 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925432 4.114316 4.741020 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128008 7.414802 5.156952 4.759504 26 C 9.124058 9.107342 2.503342 10.490289 10.477609 27 C 8.196843 7.623734 2.482314 9.483277 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759333 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134301 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554959 4.597895 4.284788 5.519394 5.551184 38 H 3.973645 2.853028 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162570 3.951298 5.120880 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448911 4.657665 8.147962 5.913764 5.172898 45 H 9.206972 9.459182 2.733605 10.582724 10.810303 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248155 11.131649 4.647484 12.615482 12.512230 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029085 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987822 3.009791 11.079722 1.404608 9.261130 27 C 8.383474 3.777860 9.803430 1.404076 8.288678 28 C 10.113499 4.392485 12.197025 2.426404 10.192422 29 C 9.578552 4.954243 11.045010 2.426765 9.313703 30 C 10.390702 5.209823 12.190146 2.806816 10.223977 31 C 11.664531 6.608724 13.464016 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927856 33 H 3.261329 3.777206 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311347 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610776 7.203546 3.373312 7.386086 4.187154 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564916 9.384275 2.144976 9.807314 5.253719 42 H 1.081380 6.874140 4.810137 8.374905 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764050 8.849785 1.081015 45 H 8.994376 2.702508 11.292806 2.164357 9.474309 46 H 7.865908 4.051424 8.926238 2.148217 7.687790 47 H 10.908152 5.048810 13.172237 3.409707 11.036664 48 H 10.015836 5.899597 11.226528 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238246 6.895620 6.475924 7.220497 34 H 6.981247 6.634796 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527784 5.374373 7.590610 6.620108 7.638411 38 H 6.928006 5.496708 7.831926 6.593305 7.692804 39 H 8.741983 7.057265 9.649948 8.147044 9.392512 40 H 11.161263 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597624 11.862489 42 H 9.276988 8.868901 10.477777 10.117383 10.870165 43 H 2.893275 4.318018 4.226226 5.310314 5.280274 44 H 9.867766 8.765275 10.700645 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715676 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562225 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585016 5.190721 5.964662 44 H 11.681922 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829689 5.821922 6.887711 6.744693 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120037 4.649623 2.380132 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696008 6.559569 8.254985 9.370026 44 H 7.140240 8.292000 3.748075 4.555458 6.653481 45 H 8.034872 6.819069 7.355565 9.204815 11.167887 46 H 5.409835 4.671599 4.716087 6.090211 9.581980 47 H 9.745262 8.545933 8.813007 10.686230 13.296653 48 H 7.740745 6.969865 6.781620 8.171290 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464738 4.165596 9.284409 0.000000 45 H 11.571458 9.171467 2.215260 10.154322 0.000000 46 H 8.520656 8.399925 4.799603 8.141211 4.297877 47 H 13.147743 11.232120 4.669340 11.549314 2.454356 48 H 10.575813 10.630540 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679559062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2329 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 564. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000004117 -0.000002090 2 9 -0.000000165 -0.000003005 -0.000002034 3 9 0.000000215 0.000001938 -0.000002397 4 8 0.000000151 0.000001902 0.000000726 5 7 -0.000000338 -0.000001647 0.000003138 6 7 -0.000000175 -0.000000295 -0.000001328 7 7 -0.000000031 0.000000176 0.000004239 8 7 -0.000000266 -0.000001758 0.000005061 9 7 -0.000000004 0.000003251 0.000002447 10 6 -0.000000047 0.000000008 -0.000000277 11 6 0.000000065 -0.000000488 -0.000002301 12 6 -0.000000213 -0.000001921 0.000001258 13 6 0.000000011 0.000000570 -0.000000844 14 6 0.000000267 0.000001468 -0.000003779 15 6 0.000000016 -0.000001322 -0.000001839 16 6 0.000000062 -0.000000942 -0.000001729 17 6 0.000000292 0.000002590 -0.000000494 18 6 -0.000000265 -0.000001531 -0.000000794 19 6 0.000000053 -0.000000571 -0.000002186 20 6 0.000000350 0.000003111 -0.000001096 21 6 -0.000000408 -0.000002480 0.000003454 22 6 -0.000000341 -0.000003673 -0.000001037 23 6 0.000000207 0.000001498 -0.000001885 24 6 -0.000000072 -0.000000505 -0.000000223 25 6 -0.000000346 0.000000096 0.000005602 26 6 0.000000128 -0.000001661 0.000000356 27 6 0.000000216 0.000001752 -0.000000181 28 6 -0.000000029 -0.000000701 0.000000642 29 6 0.000000405 0.000002724 0.000000863 30 6 -0.000000038 0.000001444 0.000001209 31 6 0.000000288 0.000002525 0.000001749 32 1 -0.000000019 -0.000001738 -0.000003180 33 1 -0.000000257 -0.000001946 0.000001951 34 1 -0.000000319 -0.000003361 0.000000506 35 1 0.000000355 0.000002719 -0.000002968 36 1 0.000000371 0.000002086 -0.000004171 37 1 0.000000306 0.000001053 -0.000005267 38 1 0.000000105 0.000001917 0.000002153 39 1 0.000000313 0.000003808 0.000000079 40 1 -0.000000054 -0.000001813 -0.000002847 41 1 0.000000437 0.000004697 -0.000000851 42 1 -0.000000440 -0.000004005 0.000002598 43 1 -0.000000354 -0.000004951 -0.000001038 44 1 -0.000000151 0.000001183 0.000006758 45 1 -0.000000335 -0.000003457 0.000000095 46 1 0.000000187 0.000002662 -0.000000209 47 1 -0.000000248 -0.000001718 0.000001162 48 1 0.000000330 0.000004427 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000047 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 19 53 Trust test= 0.00D+00 RLast= 8.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00553 Eigenvalues --- 0.00721 0.00987 0.01357 0.01385 0.01522 Eigenvalues --- 0.01646 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02331 Eigenvalues --- 0.02414 0.02469 0.02814 0.03691 0.03883 Eigenvalues --- 0.04842 0.04996 0.05145 0.05458 0.05628 Eigenvalues --- 0.05672 0.05917 0.06611 0.06635 0.06960 Eigenvalues --- 0.07683 0.08140 0.08363 0.09244 0.12797 Eigenvalues --- 0.14367 0.15314 0.15803 0.15973 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16012 0.16027 Eigenvalues --- 0.16042 0.16063 0.16100 0.16380 0.17303 Eigenvalues --- 0.17913 0.19073 0.19279 0.21011 0.22027 Eigenvalues --- 0.22472 0.22841 0.23168 0.23671 0.23828 Eigenvalues --- 0.24163 0.24432 0.24681 0.24855 0.24973 Eigenvalues --- 0.25087 0.25429 0.26045 0.26306 0.27290 Eigenvalues --- 0.27615 0.28756 0.29228 0.30449 0.31579 Eigenvalues --- 0.32146 0.32724 0.33251 0.33659 0.34436 Eigenvalues --- 0.34460 0.34547 0.34603 0.34869 0.35301 Eigenvalues --- 0.35367 0.35378 0.35393 0.35534 0.35631 Eigenvalues --- 0.35712 0.35750 0.35844 0.36022 0.36176 Eigenvalues --- 0.36765 0.40131 0.41610 0.42333 0.42581 Eigenvalues --- 0.42820 0.43285 0.44792 0.45331 0.45968 Eigenvalues --- 0.46533 0.46677 0.46915 0.47182 0.47424 Eigenvalues --- 0.47981 0.48066 0.48472 0.50194 0.51257 Eigenvalues --- 0.52227 0.53026 0.54432 0.55151 0.59168 Eigenvalues --- 0.62628 0.64838 1.22026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.34692667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42478164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.042745D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410092 0.846406 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765943 -0.361745 -2.155278 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172206 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172073 -2.524616 40 1 0 -5.975989 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403715 -0.904964 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304182 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340299 2.859829 1.361122 8 N 6.986774 4.557880 5.835085 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910185 6.372333 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835608 14 C 3.988462 4.115642 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735891 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432084 5.731761 4.208778 1.345629 22 C 1.710343 6.015021 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931855 5.058496 6.174873 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886005 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160729 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124689 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766027 5.400987 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589887 44 H 7.884373 6.061356 6.605164 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212503 4.182408 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134773 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630268 4.466476 12.256879 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858739 20 C 6.819293 4.602644 4.890931 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531267 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558756 4.831005 11.546994 2.716234 40 H 7.614924 5.836483 5.196889 15.126218 4.719977 41 H 7.550325 5.200330 5.515134 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100917 8.244683 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853920 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074037 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516105 30 C 7.549432 8.155160 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292701 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114314 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147639 25 C 4.567562 4.128004 7.414803 5.156950 4.759499 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483276 8.981922 28 C 10.336198 10.121194 3.772431 11.691627 11.500087 29 C 9.524191 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359679 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700099 5.457681 5.718974 34 H 2.952150 4.199187 4.727616 4.237007 5.201399 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347197 2.967316 5.334159 4.130794 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620370 7.162572 3.951297 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448909 4.657660 8.147963 5.913762 5.172892 45 H 9.206974 9.459185 2.733606 10.582726 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712754 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261135 27 C 8.383474 3.777861 9.803429 1.404076 8.288677 28 C 10.113503 4.392486 12.197026 2.426404 10.192426 29 C 9.578552 4.954244 11.045009 2.426765 9.313703 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447314 37 H 6.865267 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386087 4.187150 40 H 4.582141 8.530579 2.162912 10.014827 5.867917 41 H 5.564913 9.384276 2.144977 9.807314 5.253714 42 H 1.081380 6.874142 4.810135 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937995 8.440743 44 H 3.132634 8.506046 5.764046 8.849787 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474316 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895623 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620109 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276993 8.868901 10.477782 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484945 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559568 8.254986 9.370026 44 H 7.140238 8.291998 3.748073 4.555452 6.653479 45 H 8.034872 6.819066 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716082 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740745 6.969866 6.781616 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464731 4.165596 9.284412 0.000000 45 H 11.571460 9.171473 2.215261 10.154329 0.000000 46 H 8.520654 8.399923 4.799604 8.141207 4.297877 47 H 13.147744 11.232126 4.669340 11.549320 2.454356 48 H 10.575812 10.630539 6.335602 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680307453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000004071 -0.000002282 2 9 -0.000000224 -0.000002989 -0.000002041 3 9 0.000000242 0.000001946 -0.000002395 4 8 0.000000127 0.000001722 0.000000669 5 7 -0.000000281 -0.000001647 0.000003275 6 7 -0.000000265 -0.000000269 -0.000001399 7 7 -0.000000096 0.000000251 0.000004210 8 7 -0.000000170 -0.000001716 0.000005025 9 7 0.000000110 0.000003288 0.000002396 10 6 0.000000030 -0.000000001 -0.000000250 11 6 0.000000192 -0.000000471 -0.000002252 12 6 -0.000000129 -0.000001946 0.000001321 13 6 0.000000064 0.000000542 -0.000000878 14 6 0.000000285 0.000001483 -0.000003749 15 6 -0.000000194 -0.000001421 -0.000001691 16 6 0.000000011 -0.000000994 -0.000001651 17 6 0.000000282 0.000002593 -0.000000541 18 6 0.000000094 -0.000001503 -0.000000652 19 6 0.000000063 -0.000000566 -0.000002189 20 6 0.000000325 0.000003112 -0.000001106 21 6 -0.000000508 -0.000002444 0.000003387 22 6 -0.000000404 -0.000003689 -0.000001076 23 6 0.000000213 0.000001495 -0.000001864 24 6 -0.000000000 -0.000000482 -0.000000254 25 6 -0.000000440 0.000000125 0.000005622 26 6 0.000000005 -0.000001694 0.000000333 27 6 0.000000192 0.000001753 -0.000000076 28 6 -0.000000089 -0.000000736 0.000000742 29 6 0.000000317 0.000002727 0.000000818 30 6 -0.000000005 0.000001460 0.000001170 31 6 0.000000222 0.000002492 0.000001774 32 1 0.000000000 -0.000001705 -0.000003228 33 1 -0.000000267 -0.000001961 0.000001963 34 1 -0.000000321 -0.000003336 0.000000497 35 1 0.000000357 0.000002717 -0.000002985 36 1 0.000000352 0.000002082 -0.000004181 37 1 0.000000301 0.000001059 -0.000005280 38 1 0.000000050 0.000001947 0.000002162 39 1 0.000000344 0.000003833 0.000000054 40 1 -0.000000050 -0.000001809 -0.000002855 41 1 0.000000445 0.000004695 -0.000000841 42 1 -0.000000430 -0.000004035 0.000002614 43 1 -0.000000355 -0.000004942 -0.000001078 44 1 -0.000000138 0.000001187 0.000006756 45 1 -0.000000343 -0.000003443 0.000000042 46 1 0.000000195 0.000002651 -0.000000200 47 1 -0.000000225 -0.000001708 0.000001191 48 1 0.000000329 0.000004419 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002017 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 0.000000043 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 19 54 Trust test= 0.00D+00 RLast= 7.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00552 Eigenvalues --- 0.00721 0.00987 0.01357 0.01385 0.01522 Eigenvalues --- 0.01644 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02330 Eigenvalues --- 0.02415 0.02470 0.02815 0.03684 0.03882 Eigenvalues --- 0.04847 0.05004 0.05155 0.05457 0.05628 Eigenvalues --- 0.05672 0.05917 0.06600 0.06641 0.06964 Eigenvalues --- 0.07684 0.08148 0.08361 0.09246 0.12794 Eigenvalues --- 0.14356 0.15309 0.15789 0.15974 0.15999 Eigenvalues --- 0.16001 0.16007 0.16009 0.16013 0.16028 Eigenvalues --- 0.16040 0.16067 0.16101 0.16388 0.17305 Eigenvalues --- 0.17926 0.19069 0.19282 0.21002 0.22023 Eigenvalues --- 0.22467 0.22849 0.23159 0.23651 0.23823 Eigenvalues --- 0.24162 0.24436 0.24695 0.24878 0.24974 Eigenvalues --- 0.25086 0.25425 0.26045 0.26304 0.27276 Eigenvalues --- 0.27626 0.28742 0.29208 0.30449 0.31595 Eigenvalues --- 0.32154 0.32705 0.33237 0.33661 0.34440 Eigenvalues --- 0.34462 0.34547 0.34603 0.34870 0.35296 Eigenvalues --- 0.35369 0.35379 0.35399 0.35533 0.35629 Eigenvalues --- 0.35712 0.35748 0.35844 0.36025 0.36179 Eigenvalues --- 0.36772 0.40189 0.41658 0.42331 0.42559 Eigenvalues --- 0.42739 0.43277 0.44786 0.45325 0.45969 Eigenvalues --- 0.46493 0.46681 0.46924 0.47245 0.47424 Eigenvalues --- 0.47981 0.48060 0.48452 0.50179 0.51457 Eigenvalues --- 0.52266 0.53033 0.54443 0.55167 0.59152 Eigenvalues --- 0.62650 0.64896 1.22108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.27145817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42047258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.458693D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455632 2.590382 2 9 0 -3.561668 -1.047580 1.718909 3 9 0 -6.947795 -0.992663 -1.521988 4 8 0 -0.807759 0.398527 -1.194511 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023179 0.196058 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794533 0.586770 -1.735849 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500841 0.250647 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410689 -0.970278 15 6 0 0.517465 -1.308914 0.858056 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029996 19 6 0 -5.271854 -1.035238 0.121275 20 6 0 -4.765941 -0.361745 -2.155281 21 6 0 -3.400447 2.371651 1.469803 22 6 0 2.418390 -1.093081 2.364942 23 6 0 -5.660447 -0.795983 -1.188873 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172202 26 6 0 5.138368 -0.425960 1.262437 27 6 0 4.132249 -0.415489 -0.932905 28 6 0 6.369734 -0.127329 0.707190 29 6 0 5.359252 -0.116866 -1.500659 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755719 0.335795 -1.260866 32 1 0 -1.480742 -1.969851 1.007718 33 1 0 -0.388571 1.150083 1.200264 34 1 0 -1.755647 0.368897 2.023100 35 1 0 -0.120342 -1.965572 -1.733711 36 1 0 -1.752281 -2.572955 -1.399084 37 1 0 -0.343100 -3.381673 -0.694406 38 1 0 -1.067924 1.334588 -1.263358 39 1 0 -2.718017 0.172071 -2.524616 40 1 0 -5.975991 -1.370744 0.872260 41 1 0 -5.105987 -0.185766 -3.169058 42 1 0 -3.784171 1.870326 2.347762 43 1 0 3.092613 -1.056656 3.208757 44 1 0 -3.189261 4.403717 -0.904960 45 1 0 5.064149 -0.542770 2.339073 46 1 0 3.254119 -0.529265 -1.559050 47 1 0 7.242931 -0.013652 1.340670 48 1 0 5.451396 0.004605 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419834 6.053673 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945224 7 N 5.805430 4.562483 6.340300 2.859831 1.361122 8 N 6.986774 4.557879 5.835087 4.799754 2.196674 9 N 9.349131 12.933760 15.822807 9.619381 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378012 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421663 2.835609 14 C 3.988462 4.115644 6.372019 2.818553 5.004336 15 C 1.755667 4.177163 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143464 4.581702 21 C 5.764660 3.432082 5.731762 4.208779 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800983 23 C 7.481186 3.594910 1.344215 4.997546 4.858938 24 C 3.975541 7.679560 11.131350 5.174378 6.776870 25 C 6.931855 5.058495 6.174875 4.064826 2.089907 26 C 4.687709 8.734152 12.415696 6.486355 7.792302 27 C 4.985254 8.162598 11.110694 5.013456 7.062875 28 C 6.062621 10.025127 13.530506 7.443748 8.886002 29 C 6.297770 9.529673 12.338188 6.196078 8.251319 30 C 6.763655 10.391966 13.503877 7.326107 9.099923 31 C 8.182347 11.784568 14.765714 8.563965 10.370421 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899673 2.520366 5.199145 36 H 4.846318 3.914401 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097642 4.559321 6.328970 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954294 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766025 5.400989 42 H 5.638283 2.993182 5.760225 4.855195 2.130670 43 H 2.443860 6.819031 11.099272 6.059639 6.589886 44 H 7.884373 6.061355 6.605166 4.668719 3.130922 45 H 4.404923 8.662803 12.625252 6.917482 7.887809 46 H 4.928049 7.580806 10.212501 4.182409 6.530086 47 H 6.755822 10.860545 14.509651 8.450482 9.722040 48 H 7.127429 10.038850 12.483706 6.421638 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151690 13.295649 0.000000 10 C 3.259664 2.981939 4.402421 10.472066 0.000000 11 C 2.489917 4.477497 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680552 3.328954 4.134774 11.886604 1.529507 14 C 2.976543 5.407495 6.876427 10.043010 2.541864 15 C 1.301415 4.944993 6.490495 8.878728 2.539523 16 C 5.548920 4.139329 4.254444 12.994398 2.566520 17 C 5.484109 3.630270 4.466479 12.256875 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280863 3.858740 20 C 6.819291 4.602646 4.890934 13.600075 3.841631 21 C 6.177426 2.211266 1.325403 12.734972 3.512926 22 C 2.318892 6.444846 7.937068 7.764894 4.747996 23 C 7.395712 5.194961 4.979746 14.531264 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594110 1.327919 1.355651 12.343821 4.069053 26 C 3.742678 7.995497 9.863136 4.835585 6.807085 27 C 2.837544 6.984253 9.107204 4.835921 5.722692 28 C 4.879113 8.940680 10.899377 3.515398 7.935416 29 C 4.222036 8.044967 10.217630 3.514480 7.023152 30 C 5.079139 8.970448 11.070265 2.592837 8.037837 31 C 6.469270 10.143879 12.274006 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837761 10.016460 3.494632 38 H 3.848570 2.036440 4.123124 9.902047 1.933723 39 H 5.242479 3.558759 4.831009 11.546988 2.716234 40 H 7.614924 5.836483 5.196888 15.126218 4.719978 41 H 7.550322 5.200332 5.515137 13.995547 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658627 7.724109 5.755685 44 H 7.321811 2.102270 2.148542 12.604395 4.910121 45 H 4.100917 8.244677 9.945068 5.638848 7.038270 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812646 11.704490 3.497562 8.886341 48 H 4.853920 8.325641 10.558216 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501470 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218648 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580043 25 C 5.598225 3.472874 4.017941 6.504865 6.180435 26 C 6.160035 6.687948 8.310173 6.611824 4.721851 27 C 5.227209 6.046807 7.132301 5.283691 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972265 29 C 6.590918 7.326703 8.411079 6.556639 5.516105 30 C 7.549432 8.155159 9.488342 7.656319 6.313022 31 C 8.920860 9.493143 10.793830 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741920 39 H 3.744261 3.893808 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144295 5.843048 3.495828 44 H 6.458175 4.456063 4.813135 7.234720 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842801 46 H 4.582425 5.548939 6.333401 4.472185 3.733568 47 H 8.292701 8.715860 10.397186 8.668041 6.866041 48 H 7.061069 7.838656 8.701080 6.854997 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126870 6.925434 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124060 9.107341 2.503343 10.490290 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336198 10.121190 3.772431 11.691627 11.500084 29 C 9.524191 8.803316 3.759334 10.793261 10.149287 30 C 10.525038 9.993441 4.270586 11.838558 11.359676 31 C 11.874154 11.218448 5.693912 13.172232 12.572928 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134301 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853028 4.935053 5.020588 4.165141 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951297 5.120880 43 H 7.562883 8.271686 2.221480 8.916126 9.540056 44 H 5.448910 4.657664 8.147962 5.913762 5.172896 45 H 9.206975 9.459182 2.733606 10.582727 10.810303 46 H 7.470491 6.707302 2.674824 8.704695 8.043937 47 H 11.248156 11.131647 4.647485 12.615483 12.512228 48 H 9.895995 8.927107 4.628949 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987824 3.009792 11.079723 1.404609 9.261131 27 C 8.383475 3.777861 9.803427 1.404076 8.288678 28 C 10.113501 4.392486 12.197024 2.426404 10.192422 29 C 9.578553 4.954244 11.045007 2.426765 9.313703 30 C 10.390703 5.209824 12.190143 2.806816 10.223976 31 C 11.664532 6.608725 13.464012 4.230153 11.363385 32 H 4.769426 4.220665 4.865481 5.680620 5.927856 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435857 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586817 5.063215 5.681224 3.226184 39 H 4.610775 7.203545 3.373312 7.386083 4.187154 40 H 4.582140 8.530582 2.162912 10.014828 5.867916 41 H 5.564915 9.384275 2.144977 9.807311 5.253718 42 H 1.081380 6.874143 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799141 2.937995 8.440742 44 H 3.132634 8.506045 5.764048 8.849785 1.081015 45 H 8.994379 2.702509 11.292807 2.164357 9.474310 46 H 7.865908 4.051425 8.926235 2.148217 7.687789 47 H 10.908155 5.048812 13.172236 3.409707 11.036664 48 H 10.015836 5.899598 11.226524 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747594 5.238248 6.895621 6.475926 7.220498 34 H 6.981250 6.634798 8.246192 7.954535 8.686310 35 H 6.245106 4.596583 7.173438 5.787744 6.985435 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527785 5.374373 7.590610 6.620108 7.638411 38 H 6.928004 5.496706 7.831923 6.593301 7.692800 39 H 8.741980 7.057260 9.649945 8.147039 9.392507 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507794 12.112839 10.597619 11.862484 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893277 4.318020 4.226228 5.310316 5.280275 44 H 9.867766 8.765274 10.700644 9.688529 10.625079 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465574 39 H 10.550973 4.312316 4.500840 4.652592 3.455860 40 H 14.000799 4.537019 6.138519 4.707662 6.436889 41 H 13.012944 5.811266 6.567303 6.204106 5.484942 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190724 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829690 5.821924 6.887714 6.744693 46 H 4.593653 5.575168 4.868595 6.223846 3.671576 47 H 2.674519 8.946511 7.720999 9.032523 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380132 0.000000 40 H 4.944092 6.182859 5.997400 4.953125 0.000000 41 H 4.480941 6.246825 4.716897 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254984 9.370029 44 H 7.140240 8.292000 3.748075 4.555457 6.653479 45 H 8.034873 6.819069 7.355563 9.204813 11.167891 46 H 5.409833 4.671598 4.716084 6.090206 9.581978 47 H 9.745262 8.545933 8.813004 10.686226 13.296655 48 H 7.740744 6.969864 6.781616 8.171284 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571457 9.171471 2.215262 10.154322 0.000000 46 H 8.520651 8.399925 4.799604 8.141210 4.297877 47 H 13.147739 11.232123 4.669341 11.549313 2.454356 48 H 10.575807 10.630541 6.335602 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679808171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3037 1892. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000004169 -0.000001778 2 9 -0.000000160 -0.000003017 -0.000001966 3 9 0.000000273 0.000001947 -0.000002381 4 8 0.000000142 0.000001930 0.000000713 5 7 -0.000000303 -0.000001491 0.000002892 6 7 0.000000388 -0.000000192 -0.000001135 7 7 -0.000000174 0.000000111 0.000004427 8 7 -0.000000496 -0.000001591 0.000005094 9 7 0.000000264 0.000003317 0.000002320 10 6 -0.000000047 0.000000097 -0.000000280 11 6 -0.000000078 -0.000000505 -0.000002431 12 6 -0.000000292 -0.000001784 0.000001275 13 6 0.000000087 0.000000549 -0.000000850 14 6 0.000000268 0.000001450 -0.000003796 15 6 0.000000169 -0.000001310 -0.000001874 16 6 -0.000000009 -0.000000962 -0.000001718 17 6 0.000000241 0.000002600 -0.000000577 18 6 -0.000000244 -0.000001503 -0.000001025 19 6 0.000000001 -0.000000569 -0.000002241 20 6 0.000000328 0.000003095 -0.000001050 21 6 -0.000000230 -0.000002725 0.000003556 22 6 -0.000000198 -0.000003600 -0.000001438 23 6 0.000000227 0.000001500 -0.000001884 24 6 -0.000000123 -0.000000524 -0.000000137 25 6 -0.000000039 -0.000000018 0.000005451 26 6 -0.000000323 -0.000001739 0.000000162 27 6 0.000000084 0.000001691 0.000000253 28 6 -0.000000107 -0.000000757 0.000000971 29 6 0.000000104 0.000002689 0.000000702 30 6 0.000000096 0.000001477 0.000001141 31 6 0.000000162 0.000002492 0.000001808 32 1 -0.000000064 -0.000001766 -0.000003122 33 1 -0.000000240 -0.000001983 0.000001950 34 1 -0.000000312 -0.000003407 0.000000546 35 1 0.000000366 0.000002737 -0.000002964 36 1 0.000000353 0.000002089 -0.000004165 37 1 0.000000315 0.000001043 -0.000005250 38 1 0.000000112 0.000001881 0.000002159 39 1 0.000000314 0.000003808 0.000000081 40 1 -0.000000043 -0.000001810 -0.000002847 41 1 0.000000448 0.000004694 -0.000000833 42 1 -0.000000491 -0.000004021 0.000002658 43 1 -0.000000433 -0.000004960 -0.000001088 44 1 -0.000000186 0.000001232 0.000006738 45 1 -0.000000293 -0.000003437 0.000000003 46 1 0.000000295 0.000002675 -0.000000182 47 1 -0.000000169 -0.000001701 0.000001186 48 1 0.000000367 0.000004435 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000049 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 Trust test= 0.00D+00 RLast= 7.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00553 Eigenvalues --- 0.00721 0.00987 0.01356 0.01386 0.01521 Eigenvalues --- 0.01646 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02329 Eigenvalues --- 0.02415 0.02470 0.02814 0.03694 0.03886 Eigenvalues --- 0.04843 0.04998 0.05145 0.05458 0.05628 Eigenvalues --- 0.05672 0.05916 0.06614 0.06647 0.06967 Eigenvalues --- 0.07685 0.08145 0.08364 0.09241 0.12795 Eigenvalues --- 0.14374 0.15312 0.15791 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16008 0.16013 0.16027 Eigenvalues --- 0.16041 0.16066 0.16100 0.16381 0.17305 Eigenvalues --- 0.17915 0.19077 0.19282 0.21036 0.22026 Eigenvalues --- 0.22475 0.22853 0.23168 0.23678 0.23823 Eigenvalues --- 0.24163 0.24442 0.24690 0.24863 0.24972 Eigenvalues --- 0.25085 0.25428 0.26047 0.26314 0.27317 Eigenvalues --- 0.27619 0.28762 0.29224 0.30459 0.31535 Eigenvalues --- 0.32132 0.32723 0.33255 0.33673 0.34436 Eigenvalues --- 0.34465 0.34547 0.34605 0.34871 0.35308 Eigenvalues --- 0.35368 0.35378 0.35401 0.35533 0.35628 Eigenvalues --- 0.35709 0.35749 0.35844 0.36029 0.36172 Eigenvalues --- 0.36812 0.40136 0.41619 0.42334 0.42537 Eigenvalues --- 0.42855 0.43330 0.44800 0.45331 0.45972 Eigenvalues --- 0.46451 0.46678 0.46917 0.47231 0.47436 Eigenvalues --- 0.47992 0.48072 0.48436 0.50230 0.51349 Eigenvalues --- 0.52225 0.53032 0.54440 0.55155 0.59191 Eigenvalues --- 0.62628 0.64833 1.22061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.59235942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42358603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.034870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521983 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410092 0.846406 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418389 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975989 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169055 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403715 -0.904964 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242933 -0.013659 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557880 5.835086 4.799752 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910185 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533210 2.340368 2.347532 4.869818 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174381 6.776871 25 C 6.931855 5.058495 6.174874 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792304 27 C 4.985254 8.162596 11.110696 5.013457 7.062875 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338191 6.196080 8.251320 30 C 6.763654 10.391964 13.503880 7.326110 9.099925 31 C 8.182347 11.784566 14.765718 8.563968 10.370424 32 H 2.792845 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766027 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443859 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061355 6.605165 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887812 46 H 4.928049 7.580805 10.212503 4.182410 6.530084 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134773 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630268 4.466477 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697243 14.280864 3.858739 20 C 6.819293 4.602644 4.890931 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069051 26 C 3.742677 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222035 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558756 4.831005 11.546995 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550325 5.200331 5.515134 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910119 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461207 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886342 48 H 4.853919 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687950 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283691 4.131877 28 C 7.355721 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748683 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954343 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925434 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567562 4.128004 7.414803 5.156950 4.759500 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951297 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448909 4.657661 8.147963 5.913762 5.172893 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242294 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261134 27 C 8.383475 3.777860 9.803429 1.404076 8.288678 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927854 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435855 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447314 37 H 6.865267 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203547 3.373311 7.386087 4.187150 40 H 4.582141 8.530579 2.162912 10.014827 5.867917 41 H 5.564914 9.384276 2.144977 9.807314 5.253715 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764046 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865907 4.051424 8.926237 2.148217 7.687787 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015836 5.899597 11.226527 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895623 6.475925 7.220499 34 H 6.981250 6.634797 8.246191 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928007 5.496707 7.831927 6.593303 7.692804 39 H 8.741984 7.057265 9.649950 8.147045 9.392513 40 H 11.161263 10.312499 12.409280 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765275 10.700650 9.688531 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593653 5.575168 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140238 8.291998 3.748073 4.555452 6.653479 45 H 8.034871 6.819066 7.355567 9.204817 11.167888 46 H 5.409835 4.671600 4.716084 6.090210 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740745 6.969865 6.781618 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520655 8.399924 4.799604 8.141208 4.297877 47 H 13.147744 11.232125 4.669340 11.549320 2.454356 48 H 10.575813 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680480074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 -0.000004115 -0.000001940 2 9 -0.000000223 -0.000002985 -0.000002057 3 9 0.000000243 0.000001946 -0.000002393 4 8 0.000000129 0.000001757 0.000000671 5 7 -0.000000219 -0.000001468 0.000002989 6 7 0.000000215 -0.000000209 -0.000001100 7 7 -0.000000273 0.000000119 0.000004506 8 7 -0.000000457 -0.000001540 0.000005109 9 7 0.000000215 0.000003316 0.000002347 10 6 0.000000023 0.000000053 -0.000000243 11 6 -0.000000061 -0.000000500 -0.000002414 12 6 -0.000000260 -0.000001780 0.000001341 13 6 0.000000061 0.000000510 -0.000000887 14 6 0.000000294 0.000001465 -0.000003785 15 6 -0.000000063 -0.000001383 -0.000001928 16 6 0.000000006 -0.000001008 -0.000001614 17 6 0.000000277 0.000002597 -0.000000545 18 6 -0.000000141 -0.000001505 -0.000000938 19 6 0.000000081 -0.000000564 -0.000002187 20 6 0.000000322 0.000003106 -0.000001095 21 6 -0.000000257 -0.000002739 0.000003468 22 6 -0.000000174 -0.000003632 -0.000001325 23 6 0.000000211 0.000001503 -0.000001895 24 6 -0.000000039 -0.000000505 -0.000000146 25 6 -0.000000109 0.000000046 0.000005402 26 6 -0.000000371 -0.000001751 0.000000148 27 6 0.000000128 0.000001707 0.000000286 28 6 -0.000000130 -0.000000789 0.000001201 29 6 -0.000000065 0.000002672 0.000000591 30 6 -0.000000010 0.000001465 0.000001127 31 6 0.000000464 0.000002546 0.000001667 32 1 -0.000000025 -0.000001740 -0.000003147 33 1 -0.000000237 -0.000001999 0.000001966 34 1 -0.000000312 -0.000003386 0.000000520 35 1 0.000000370 0.000002737 -0.000002977 36 1 0.000000346 0.000002094 -0.000004168 37 1 0.000000310 0.000001053 -0.000005257 38 1 0.000000070 0.000001915 0.000002156 39 1 0.000000348 0.000003830 0.000000065 40 1 -0.000000049 -0.000001810 -0.000002852 41 1 0.000000446 0.000004694 -0.000000838 42 1 -0.000000475 -0.000004010 0.000002625 43 1 -0.000000439 -0.000004954 -0.000001095 44 1 -0.000000190 0.000001234 0.000006755 45 1 -0.000000259 -0.000003420 -0.000000007 46 1 0.000000293 0.000002674 -0.000000214 47 1 -0.000000125 -0.000001686 0.000001176 48 1 0.000000403 0.000004439 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000044 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 2.46D-11 DEPred=-1.03D-12 R=-2.37D+01 Trust test=-2.37D+01 RLast= 6.95D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00555 Eigenvalues --- 0.00720 0.00988 0.01356 0.01386 0.01521 Eigenvalues --- 0.01645 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02226 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02328 Eigenvalues --- 0.02416 0.02470 0.02815 0.03687 0.03883 Eigenvalues --- 0.04855 0.04998 0.05154 0.05454 0.05628 Eigenvalues --- 0.05672 0.05915 0.06603 0.06654 0.06970 Eigenvalues --- 0.07680 0.08147 0.08367 0.09242 0.12798 Eigenvalues --- 0.14374 0.15307 0.15793 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16008 0.16013 0.16030 Eigenvalues --- 0.16044 0.16064 0.16102 0.16380 0.17307 Eigenvalues --- 0.17922 0.19080 0.19287 0.21034 0.22027 Eigenvalues --- 0.22479 0.22835 0.23161 0.23676 0.23836 Eigenvalues --- 0.24167 0.24435 0.24703 0.24849 0.24972 Eigenvalues --- 0.25090 0.25430 0.26048 0.26311 0.27313 Eigenvalues --- 0.27617 0.28774 0.29195 0.30455 0.31525 Eigenvalues --- 0.32151 0.32748 0.33258 0.33677 0.34436 Eigenvalues --- 0.34468 0.34547 0.34607 0.34871 0.35309 Eigenvalues --- 0.35369 0.35380 0.35398 0.35535 0.35631 Eigenvalues --- 0.35711 0.35756 0.35842 0.36033 0.36168 Eigenvalues --- 0.36801 0.40161 0.41598 0.42336 0.42386 Eigenvalues --- 0.43025 0.43453 0.44840 0.45335 0.45973 Eigenvalues --- 0.46481 0.46676 0.46911 0.47186 0.47437 Eigenvalues --- 0.47994 0.48062 0.48446 0.50213 0.51226 Eigenvalues --- 0.52246 0.53032 0.54441 0.55168 0.59206 Eigenvalues --- 0.62578 0.64955 1.22034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.29840650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41843148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.747044D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790812 -0.214903 8 7 0 -3.938694 3.410094 0.846410 9 7 0 8.794536 0.586768 -1.735845 10 6 0 -1.523915 -0.145691 -0.105720 11 6 0 -0.842179 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410687 -0.970282 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690350 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400445 2.371651 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618149 -0.172202 26 6 0 5.138367 -0.425959 1.262439 27 6 0 4.132250 -0.415490 -0.932904 28 6 0 6.369733 -0.127329 0.707193 29 6 0 5.359254 -0.116867 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150084 1.200260 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120342 -1.965570 -1.733714 36 1 0 -1.752280 -2.572954 -1.399088 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185768 -3.169056 42 1 0 -3.784168 1.870326 2.347763 43 1 0 3.092611 -1.056656 3.208755 44 1 0 -3.189262 4.403718 -0.904960 45 1 0 5.064147 -0.542768 2.339074 46 1 0 3.254122 -0.529266 -1.559050 47 1 0 7.242930 -0.013651 1.340674 48 1 0 5.451399 0.004602 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053675 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123540 4.945224 7 N 5.805429 4.562483 6.340302 2.859830 1.361122 8 N 6.986773 4.557879 5.835090 4.799754 2.196674 9 N 9.349131 12.933760 15.822812 9.619386 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115645 6.372020 2.818553 5.004337 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143464 4.581703 21 C 5.764658 3.432082 5.731764 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800981 23 C 7.481184 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679558 11.131351 5.174381 6.776869 25 C 6.931854 5.058495 6.174877 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486358 7.792300 27 C 4.985254 8.162598 11.110697 5.013459 7.062876 28 C 6.062620 10.025125 13.530508 7.443752 8.886001 29 C 6.297770 9.529672 12.338192 6.196082 8.251320 30 C 6.763654 10.391965 13.503881 7.326111 9.099924 31 C 8.182347 11.784568 14.765719 8.563970 10.370423 32 H 2.792845 2.384665 6.102700 3.303322 4.044355 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199145 36 H 4.846319 3.914403 5.431925 3.124687 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878972 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993182 5.760226 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061355 6.605169 4.668719 3.130922 45 H 4.404922 8.662799 12.625251 6.917484 7.887806 46 H 4.928049 7.580807 10.212505 4.182413 6.530087 47 H 6.755821 10.860542 14.509652 8.450485 9.722038 48 H 7.127429 10.038850 12.483712 6.421643 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402421 10.472069 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328955 4.134775 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548921 4.139330 4.254445 12.994400 2.566520 17 C 5.484111 3.630271 4.466481 12.256881 2.548566 18 C 1.377986 6.117524 7.906386 6.863403 4.428453 19 C 6.873154 5.025507 4.697245 14.280866 3.858740 20 C 6.819293 4.602647 4.890936 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937066 7.764894 4.747996 23 C 7.395714 5.194962 4.979749 14.531268 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995497 9.863134 4.835586 6.807085 27 C 2.837543 6.984255 9.107205 4.835922 5.722694 28 C 4.879112 8.940681 10.899376 3.515399 7.935417 29 C 4.222035 8.044970 10.217632 3.514481 7.023154 30 C 5.079138 8.970450 11.070266 2.592838 8.037839 31 C 6.469270 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938225 2.137560 33 H 3.112783 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080580 9.273051 2.816442 36 H 4.023679 5.499989 6.754222 11.015107 2.759811 37 H 3.183472 6.417010 7.837761 10.016461 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242482 3.558760 4.831010 11.546996 2.716234 40 H 7.614924 5.836484 5.196890 15.126220 4.719978 41 H 7.550324 5.200334 5.515140 13.995555 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264599 8.658624 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244676 9.945064 5.638848 7.038270 46 H 2.461207 6.384409 8.546425 5.654465 5.008885 47 H 5.844826 9.812646 11.704488 3.497563 8.886341 48 H 4.853919 8.325644 10.558219 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561827 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017942 6.504865 6.180434 26 C 6.160034 6.687946 8.310173 6.611824 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411082 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893960 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813136 7.234720 7.034359 45 H 6.337517 6.752510 8.532474 6.954345 4.842800 46 H 4.582426 5.548940 6.333404 4.472186 3.733568 47 H 8.292701 8.715858 10.397187 8.668042 6.866040 48 H 7.061069 7.838657 8.701084 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126871 6.925432 4.114316 4.741020 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128009 7.414802 5.156952 4.759504 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482315 9.483278 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524193 8.803321 3.759334 10.793263 10.149292 30 C 10.525039 9.993445 4.270586 11.838560 11.359680 31 C 11.874156 11.218453 5.693912 13.172235 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718975 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537550 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853028 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620372 7.162570 3.951298 5.120881 43 H 7.562880 8.271686 2.221480 8.916123 9.540055 44 H 5.448911 4.657666 8.147962 5.913764 5.172898 45 H 9.206972 9.459182 2.733605 10.582724 10.810303 46 H 7.470493 6.707307 2.674824 8.704698 8.043942 47 H 11.248155 11.131649 4.647485 12.615482 12.512231 48 H 9.895997 8.927113 4.628948 11.105780 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029085 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218763 8.242292 0.000000 26 C 8.987821 3.009791 11.079723 1.404608 9.261130 27 C 8.383475 3.777860 9.803430 1.404076 8.288680 28 C 10.113499 4.392485 12.197025 2.426404 10.192422 29 C 9.578553 4.954243 11.045010 2.426765 9.313705 30 C 10.390702 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464016 4.230154 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927856 33 H 3.261329 3.777206 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586818 5.063216 5.681227 3.226183 39 H 4.610776 7.203547 3.373312 7.386087 4.187155 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564917 9.384275 2.144977 9.807314 5.253720 42 H 1.081380 6.874140 4.810137 8.374905 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506044 5.764051 8.849786 1.081015 45 H 8.994375 2.702508 11.292805 2.164357 9.474308 46 H 7.865910 4.051424 8.926239 2.148217 7.687792 47 H 10.908152 5.048811 13.172237 3.409708 11.036664 48 H 10.015838 5.899597 11.226529 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404924 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238247 6.895619 6.475925 7.220497 34 H 6.981247 6.634797 8.246188 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527785 5.374372 7.590610 6.620108 7.638411 38 H 6.928006 5.496709 7.831926 6.593306 7.692804 39 H 8.741983 7.057265 9.649949 8.147045 9.392513 40 H 11.161263 10.312501 12.409280 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597625 11.862490 42 H 9.276987 8.868902 10.477777 10.117383 10.870165 43 H 2.893275 4.318019 4.226227 5.310314 5.280274 44 H 9.867766 8.765277 10.700645 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312314 4.500840 4.652593 3.455861 40 H 14.000801 4.537018 6.138519 4.707662 6.436891 41 H 13.012951 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156943 4.585016 5.190720 5.964662 44 H 11.681924 6.870207 4.781418 5.187346 7.118493 45 H 4.579955 6.829689 5.821921 6.887709 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674520 8.946510 7.720997 9.032520 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120037 4.649623 2.380132 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268855 4.181594 43 H 6.855972 5.696008 6.559569 8.254985 9.370025 44 H 7.140240 8.292000 3.748075 4.555458 6.653481 45 H 8.034873 6.819070 7.355564 9.204815 11.167887 46 H 5.409834 4.671598 4.716088 6.090212 9.581980 47 H 9.745262 8.545934 8.813007 10.686230 13.296653 48 H 7.740745 6.969864 6.781621 8.171291 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464738 4.165596 9.284409 0.000000 45 H 11.571458 9.171466 2.215260 10.154321 0.000000 46 H 8.520657 8.399926 4.799603 8.141214 4.297877 47 H 13.147743 11.232119 4.669340 11.549314 2.454357 48 H 10.575814 10.630542 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679091860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3520. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2333 2251. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004127 -0.000002040 2 9 -0.000000166 -0.000003009 -0.000002020 3 9 0.000000267 0.000001946 -0.000002383 4 8 0.000000149 0.000001899 0.000000713 5 7 -0.000000277 -0.000001576 0.000003003 6 7 -0.000000041 -0.000000269 -0.000001210 7 7 -0.000000129 0.000000179 0.000004312 8 7 -0.000000362 -0.000001670 0.000005068 9 7 0.000000263 0.000003319 0.000002324 10 6 0.000000011 0.000000019 -0.000000257 11 6 0.000000060 -0.000000483 -0.000002308 12 6 -0.000000227 -0.000001883 0.000001275 13 6 0.000000072 0.000000574 -0.000000846 14 6 0.000000286 0.000001463 -0.000003775 15 6 -0.000000046 -0.000001343 -0.000001884 16 6 -0.000000015 -0.000000974 -0.000001655 17 6 0.000000249 0.000002602 -0.000000574 18 6 -0.000000143 -0.000001502 -0.000000894 19 6 0.000000029 -0.000000564 -0.000002238 20 6 0.000000300 0.000003093 -0.000001066 21 6 -0.000000368 -0.000002590 0.000003524 22 6 -0.000000281 -0.000003654 -0.000001164 23 6 0.000000222 0.000001502 -0.000001890 24 6 -0.000000005 -0.000000496 -0.000000191 25 6 -0.000000195 0.000000040 0.000005522 26 6 -0.000000065 -0.000001690 0.000000207 27 6 0.000000220 0.000001738 0.000000034 28 6 -0.000000067 -0.000000718 0.000000647 29 6 0.000000411 0.000002733 0.000000881 30 6 0.000000226 0.000001511 0.000001069 31 6 -0.000000316 0.000002374 0.000002026 32 1 -0.000000018 -0.000001741 -0.000003168 33 1 -0.000000262 -0.000001960 0.000001952 34 1 -0.000000322 -0.000003380 0.000000522 35 1 0.000000357 0.000002724 -0.000002969 36 1 0.000000359 0.000002087 -0.000004174 37 1 0.000000304 0.000001057 -0.000005266 38 1 0.000000102 0.000001909 0.000002157 39 1 0.000000327 0.000003812 0.000000076 40 1 -0.000000044 -0.000001810 -0.000002852 41 1 0.000000448 0.000004695 -0.000000836 42 1 -0.000000470 -0.000004013 0.000002629 43 1 -0.000000376 -0.000004951 -0.000001049 44 1 -0.000000168 0.000001197 0.000006763 45 1 -0.000000311 -0.000003445 0.000000057 46 1 0.000000217 0.000002666 -0.000000217 47 1 -0.000000251 -0.000001715 0.000001165 48 1 0.000000328 0.000004422 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000040 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 Trust test= 0.00D+00 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00555 Eigenvalues --- 0.00720 0.00987 0.01356 0.01386 0.01521 Eigenvalues --- 0.01646 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02327 Eigenvalues --- 0.02416 0.02470 0.02815 0.03694 0.03884 Eigenvalues --- 0.04848 0.04995 0.05149 0.05458 0.05628 Eigenvalues --- 0.05672 0.05917 0.06615 0.06657 0.06973 Eigenvalues --- 0.07686 0.08148 0.08368 0.09243 0.12797 Eigenvalues --- 0.14374 0.15304 0.15799 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16009 0.16013 0.16030 Eigenvalues --- 0.16044 0.16065 0.16099 0.16376 0.17309 Eigenvalues --- 0.17914 0.19081 0.19289 0.21024 0.22026 Eigenvalues --- 0.22474 0.22835 0.23167 0.23688 0.23832 Eigenvalues --- 0.24166 0.24433 0.24702 0.24851 0.24972 Eigenvalues --- 0.25095 0.25434 0.26049 0.26318 0.27321 Eigenvalues --- 0.27622 0.28792 0.29242 0.30463 0.31533 Eigenvalues --- 0.32162 0.32751 0.33239 0.33688 0.34436 Eigenvalues --- 0.34469 0.34547 0.34605 0.34871 0.35305 Eigenvalues --- 0.35371 0.35379 0.35397 0.35534 0.35632 Eigenvalues --- 0.35716 0.35756 0.35848 0.36034 0.36171 Eigenvalues --- 0.36792 0.40165 0.41587 0.42335 0.42607 Eigenvalues --- 0.42889 0.43313 0.44823 0.45344 0.45983 Eigenvalues --- 0.46521 0.46683 0.46928 0.47180 0.47433 Eigenvalues --- 0.47993 0.48088 0.48448 0.50191 0.51188 Eigenvalues --- 0.52243 0.53033 0.54439 0.55152 0.59198 Eigenvalues --- 0.62577 0.64892 1.22007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.00156362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42305514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.710110D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561664 -1.047582 1.718910 3 9 0 -6.947797 -0.992666 -1.521982 4 8 0 -0.807761 0.398529 -1.194514 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410092 0.846407 9 7 0 8.794536 0.586766 -1.735844 10 6 0 -1.523915 -0.145690 -0.105720 11 6 0 -0.842178 -1.500839 0.250644 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765945 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418389 -1.093080 2.364940 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068676 3.618147 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707192 29 6 0 5.359254 -0.116864 -1.500657 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067926 1.334591 -1.263360 39 1 0 -2.718022 0.172073 -2.524617 40 1 0 -5.975989 -1.370748 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784169 1.870327 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403715 -0.904964 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254121 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340673 48 1 0 5.451398 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304182 0.000000 5 N 4.899497 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123540 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986773 4.557881 5.835087 4.799752 2.196674 9 N 9.349130 12.933758 15.822812 9.619385 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910185 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177160 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869818 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764659 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174382 6.776871 25 C 6.931854 5.058496 6.174874 4.064824 2.089907 26 C 4.687708 8.734148 12.415697 6.486359 7.792304 27 C 4.985254 8.162596 11.110697 5.013458 7.062875 28 C 6.062620 10.025124 13.530509 7.443753 8.886004 29 C 6.297770 9.529671 12.338192 6.196081 8.251320 30 C 6.763654 10.391964 13.503881 7.326111 9.099925 31 C 8.182347 11.784566 14.765719 8.563969 10.370423 32 H 2.792845 2.384662 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417912 2.544700 2.078344 34 H 3.160728 2.315307 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899676 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328973 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954289 2.578800 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766027 5.400988 42 H 5.638281 2.993185 5.760225 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662799 12.625252 6.917486 7.887812 46 H 4.928049 7.580805 10.212504 4.182411 6.530084 47 H 6.755821 10.860542 14.509654 8.450487 9.722043 48 H 7.127429 10.038848 12.483712 6.421641 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134773 11.886607 1.529507 14 C 2.976544 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630268 4.466477 12.256881 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819294 4.602645 4.890931 13.600082 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395714 5.194960 4.979746 14.531268 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069051 26 C 3.742677 7.995501 9.863138 4.835585 6.807086 27 C 2.837544 6.984254 9.107204 4.835921 5.722694 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222035 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499987 6.754221 11.015105 2.759811 37 H 3.183472 6.417009 7.837760 10.016459 3.494632 38 H 3.848572 2.036438 4.123123 9.902052 1.933723 39 H 5.242483 3.558756 4.831005 11.546996 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550326 5.200331 5.515135 13.995556 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910119 45 H 4.100916 8.244682 9.945071 5.638848 7.038272 46 H 2.461208 6.384405 8.546422 5.654464 5.008884 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325641 10.558217 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793833 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007307 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548938 6.333403 4.472187 3.733568 47 H 8.292701 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147640 25 C 4.567562 4.128005 7.414803 5.156950 4.759500 26 C 9.124059 9.107344 2.503343 10.490289 10.477611 27 C 8.196842 7.623735 2.482315 9.483277 8.981924 28 C 10.336198 10.121195 3.772430 11.691627 11.500088 29 C 9.524192 8.803322 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457681 5.718974 34 H 2.952150 4.199187 4.727615 4.237007 5.201400 35 H 4.537549 3.777309 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853030 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951298 5.120879 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657661 8.147963 5.913763 5.172893 45 H 9.206973 9.459185 2.733605 10.582725 10.810306 46 H 7.470491 6.707306 2.674824 8.704697 8.043942 47 H 11.248156 11.131651 4.647485 12.615483 12.512233 48 H 9.895996 8.927113 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800466 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987825 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803430 1.404076 8.288679 28 C 10.113502 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045010 2.426765 9.313704 30 C 10.390704 5.209823 12.190147 2.806816 10.223980 31 C 11.664533 6.608724 13.464016 4.230153 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435855 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867000 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447314 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681227 3.226182 39 H 4.610773 7.203548 3.373311 7.386088 4.187150 40 H 4.582141 8.530578 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807315 5.253715 42 H 1.081380 6.874141 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764047 8.849787 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474315 46 H 7.865907 4.051424 8.926238 2.148217 7.687788 47 H 10.908157 5.048811 13.172238 3.409708 11.036670 48 H 10.015836 5.899597 11.226529 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895623 6.475925 7.220499 34 H 6.981250 6.634797 8.246191 7.954534 8.686309 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620108 7.638410 38 H 6.928008 5.496708 7.831927 6.593304 7.692804 39 H 8.741985 7.057266 9.649951 8.147046 9.392515 40 H 11.161263 10.312500 12.409279 11.648635 12.641716 41 H 11.164352 9.507800 12.112845 10.597626 11.862491 42 H 9.276991 8.868901 10.477780 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310314 5.280274 44 H 9.867770 8.765276 10.700650 9.688531 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399632 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879998 4.030822 2.562223 3.493755 3.465575 39 H 10.550981 4.312316 4.500840 4.652592 3.455863 40 H 14.000800 4.537016 6.138519 4.707661 6.436890 41 H 13.012952 5.811265 6.567303 6.204105 5.484945 42 H 12.187947 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649626 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716900 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559569 8.254986 9.370025 44 H 7.140237 8.291998 3.748073 4.555452 6.653480 45 H 8.034872 6.819067 7.355567 9.204818 11.167887 46 H 5.409835 4.671600 4.716085 6.090212 9.581979 47 H 9.745261 8.545931 8.813009 10.686233 13.296653 48 H 7.740745 6.969865 6.781619 8.171291 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571461 9.171471 2.215260 10.154328 0.000000 46 H 8.520657 8.399924 4.799604 8.141209 4.297877 47 H 13.147745 11.232124 4.669340 11.549320 2.454356 48 H 10.575815 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680197569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000004120 -0.000001923 2 9 -0.000000220 -0.000002987 -0.000002037 3 9 0.000000256 0.000001948 -0.000002392 4 8 0.000000113 0.000001773 0.000000677 5 7 -0.000000247 -0.000001458 0.000002969 6 7 0.000000238 -0.000000195 -0.000001202 7 7 -0.000000270 0.000000121 0.000004512 8 7 -0.000000458 -0.000001550 0.000005105 9 7 0.000000348 0.000003347 0.000002286 10 6 0.000000000 0.000000066 -0.000000254 11 6 -0.000000040 -0.000000489 -0.000002409 12 6 -0.000000261 -0.000001785 0.000001339 13 6 0.000000064 0.000000507 -0.000000889 14 6 0.000000279 0.000001458 -0.000003784 15 6 -0.000000036 -0.000001382 -0.000001851 16 6 0.000000008 -0.000000998 -0.000001663 17 6 0.000000298 0.000002596 -0.000000525 18 6 -0.000000119 -0.000001509 -0.000000870 19 6 0.000000072 -0.000000562 -0.000002199 20 6 0.000000331 0.000003109 -0.000001097 21 6 -0.000000243 -0.000002744 0.000003489 22 6 -0.000000242 -0.000003635 -0.000001339 23 6 0.000000191 0.000001491 -0.000001865 24 6 -0.000000079 -0.000000506 -0.000000195 25 6 -0.000000083 0.000000035 0.000005401 26 6 -0.000000261 -0.000001736 0.000000215 27 6 0.000000166 0.000001723 0.000000168 28 6 -0.000000080 -0.000000739 0.000000816 29 6 0.000000224 0.000002708 0.000000809 30 6 0.000000273 0.000001532 0.000001005 31 6 -0.000000223 0.000002382 0.000001984 32 1 -0.000000022 -0.000001739 -0.000003161 33 1 -0.000000239 -0.000001995 0.000001968 34 1 -0.000000309 -0.000003378 0.000000517 35 1 0.000000371 0.000002737 -0.000002976 36 1 0.000000350 0.000002091 -0.000004171 37 1 0.000000311 0.000001047 -0.000005259 38 1 0.000000077 0.000001907 0.000002156 39 1 0.000000341 0.000003828 0.000000064 40 1 -0.000000049 -0.000001809 -0.000002854 41 1 0.000000444 0.000004696 -0.000000846 42 1 -0.000000478 -0.000004018 0.000002634 43 1 -0.000000436 -0.000004956 -0.000001100 44 1 -0.000000191 0.000001237 0.000006749 45 1 -0.000000292 -0.000003430 0.000000022 46 1 0.000000266 0.000002666 -0.000000198 47 1 -0.000000204 -0.000001704 0.000001202 48 1 0.000000337 0.000004421 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000034 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 Trust test= 0.00D+00 RLast= 7.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00218 0.00328 0.00510 0.00556 Eigenvalues --- 0.00719 0.00988 0.01356 0.01386 0.01521 Eigenvalues --- 0.01646 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02327 Eigenvalues --- 0.02416 0.02470 0.02816 0.03692 0.03884 Eigenvalues --- 0.04858 0.04996 0.05157 0.05455 0.05628 Eigenvalues --- 0.05672 0.05916 0.06605 0.06663 0.06977 Eigenvalues --- 0.07681 0.08150 0.08371 0.09242 0.12799 Eigenvalues --- 0.14384 0.15302 0.15805 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16010 0.16013 0.16030 Eigenvalues --- 0.16042 0.16064 0.16099 0.16374 0.17311 Eigenvalues --- 0.17923 0.19087 0.19293 0.21032 0.22027 Eigenvalues --- 0.22478 0.22846 0.23161 0.23683 0.23836 Eigenvalues --- 0.24170 0.24439 0.24706 0.24850 0.24972 Eigenvalues --- 0.25096 0.25434 0.26049 0.26317 0.27334 Eigenvalues --- 0.27624 0.28802 0.29214 0.30462 0.31521 Eigenvalues --- 0.32160 0.32760 0.33250 0.33687 0.34436 Eigenvalues --- 0.34472 0.34547 0.34605 0.34871 0.35300 Eigenvalues --- 0.35372 0.35379 0.35394 0.35534 0.35634 Eigenvalues --- 0.35716 0.35759 0.35848 0.36038 0.36171 Eigenvalues --- 0.36797 0.40207 0.41534 0.42329 0.42665 Eigenvalues --- 0.42828 0.43326 0.44837 0.45354 0.45988 Eigenvalues --- 0.46500 0.46685 0.46932 0.47152 0.47439 Eigenvalues --- 0.47995 0.48084 0.48457 0.50177 0.51073 Eigenvalues --- 0.52249 0.53035 0.54445 0.55164 0.59231 Eigenvalues --- 0.62547 0.64974 1.21948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.73330878D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41330218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21004 R16 2.94469 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R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.146849D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455632 2.590379 2 9 0 -3.561665 -1.047580 1.718910 3 9 0 -6.947798 -0.992666 -1.521982 4 8 0 -0.807762 0.398529 -1.194515 5 7 0 -2.257174 1.996786 0.867205 6 7 0 1.600884 -1.023178 0.196055 7 7 0 -2.030860 2.790812 -0.214902 8 7 0 -3.938694 3.410093 0.846412 9 7 0 8.794536 0.586766 -1.735843 10 6 0 -1.523915 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250642 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970284 15 6 0 0.517466 -1.308914 0.858052 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439295 -0.162855 -1.786855 18 6 0 2.690350 -0.894904 1.029994 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765945 -0.361746 -2.155278 21 6 0 -3.400444 2.371650 1.469806 22 6 0 2.418388 -1.093081 2.364939 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618149 -0.172200 26 6 0 5.138366 -0.425954 1.262439 27 6 0 4.132252 -0.415495 -0.932905 28 6 0 6.369732 -0.127324 0.707194 29 6 0 5.359256 -0.116873 -1.500658 30 6 0 6.491204 0.029706 -0.683632 31 6 0 7.755722 0.335792 -1.260861 32 1 0 -1.480742 -1.969851 1.007713 33 1 0 -0.388570 1.150083 1.200259 34 1 0 -1.755644 0.368897 2.023098 35 1 0 -0.120341 -1.965569 -1.733716 36 1 0 -1.752280 -2.572952 -1.399090 37 1 0 -0.343100 -3.381671 -0.694412 38 1 0 -1.067927 1.334590 -1.263361 39 1 0 -2.718023 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872265 41 1 0 -5.105993 -0.185767 -3.169055 42 1 0 -3.784167 1.870325 2.347765 43 1 0 3.092611 -1.056656 3.208754 44 1 0 -3.189263 4.403719 -0.904957 45 1 0 5.064144 -0.542759 2.339075 46 1 0 3.254125 -0.529275 -1.559052 47 1 0 7.242928 -0.013643 1.340675 48 1 0 5.451402 0.004593 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899495 3.419834 6.053675 2.984278 0.000000 6 N 2.573561 5.382527 8.719664 3.123541 4.945224 7 N 5.805428 4.562483 6.340302 2.859830 1.361121 8 N 6.986771 4.557878 5.835090 4.799754 2.196674 9 N 9.349130 12.933759 15.822813 9.619387 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372335 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835610 14 C 3.988463 4.115646 6.372020 2.818553 5.004337 15 C 1.755668 4.177162 7.841857 2.980708 4.315827 16 C 5.210506 1.356998 3.592781 3.735890 3.312959 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291710 9.970759 4.342603 5.732920 19 C 6.533209 2.340368 2.347532 4.869817 4.340262 20 C 7.367366 4.114607 2.357881 4.143465 4.581704 21 C 5.764657 3.432081 5.731765 4.208778 1.345629 22 C 1.710343 6.015020 10.141187 5.030174 5.800980 23 C 7.481183 3.594909 1.344215 4.997546 4.858939 24 C 3.975540 7.679557 11.131351 5.174382 6.776869 25 C 6.931853 5.058494 6.174878 4.064825 2.089907 26 C 4.687708 8.734147 12.415696 6.486357 7.792297 27 C 4.985254 8.162599 11.110699 5.013463 7.062879 28 C 6.062620 10.025123 13.530508 7.443751 8.885998 29 C 6.297770 9.529673 12.338194 6.196085 8.251323 30 C 6.763654 10.391964 13.503882 7.326113 9.099924 31 C 8.182346 11.784566 14.765720 8.563971 10.370423 32 H 2.792845 2.384665 6.102700 3.303322 4.044355 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160725 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960448 6.899676 2.520366 5.199145 36 H 4.846319 3.914405 5.431925 3.124686 5.125771 37 H 3.964989 4.650943 7.072075 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954289 2.578799 2.611470 5.840590 5.016960 41 H 8.319805 5.198064 2.599265 4.766026 5.400991 42 H 5.638278 2.993182 5.760227 4.855195 2.130670 43 H 2.443859 6.819025 11.099268 6.059641 6.589883 44 H 7.884371 6.061355 6.605170 4.668719 3.130922 45 H 4.404922 8.662796 12.625249 6.917482 7.887801 46 H 4.928049 7.580809 10.212508 4.182419 6.530094 47 H 6.755820 10.860540 14.509652 8.450484 9.722034 48 H 7.127429 10.038852 12.483715 6.421647 8.674013 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151695 13.295652 0.000000 10 C 3.259666 2.981939 4.402421 10.472069 0.000000 11 C 2.489919 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680554 3.328955 4.134775 11.886608 1.529507 14 C 2.976544 5.407494 6.876428 10.043010 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539524 16 C 5.548921 4.139330 4.254445 12.994400 2.566520 17 C 5.484112 3.630272 4.466481 12.256882 2.548566 18 C 1.377986 6.117524 7.906385 6.863402 4.428454 19 C 6.873155 5.025507 4.697245 14.280866 3.858739 20 C 6.819294 4.602648 4.890936 13.600083 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444844 7.937064 7.764892 4.747996 23 C 7.395714 5.194963 4.979749 14.531269 4.325160 24 C 2.452716 6.938484 8.890799 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069052 26 C 3.742677 7.995494 9.863131 4.835585 6.807084 27 C 2.837543 6.984260 9.107209 4.835921 5.722696 28 C 4.879112 8.940679 10.899374 3.515398 7.935416 29 C 4.222035 8.044975 10.217636 3.514480 7.023156 30 C 5.079138 8.970451 11.070267 2.592837 8.037840 31 C 6.469268 10.143883 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938223 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183472 6.417010 7.837761 10.016459 3.494632 38 H 3.848573 2.036440 4.123124 9.902054 1.933723 39 H 5.242483 3.558761 4.831010 11.546997 2.716234 40 H 7.614925 5.836484 5.196890 15.126219 4.719977 41 H 7.550325 5.200335 5.515141 13.995557 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264598 8.658623 7.724107 5.755685 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244670 9.945058 5.638847 7.038268 46 H 2.461208 6.384417 8.546433 5.654464 5.008889 47 H 5.844825 9.812642 11.704483 3.497562 8.886340 48 H 4.853919 8.325651 10.558226 3.495618 7.400951 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820734 4.502998 17 C 3.561827 3.647655 1.396626 3.591319 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218647 19 C 4.455955 4.380363 2.452264 4.841405 5.842427 20 C 4.741511 4.805280 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485444 6.150401 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687944 8.310172 6.611824 4.721850 27 C 5.227209 6.046809 7.132306 5.283690 4.131877 28 C 7.355722 7.865971 9.434867 7.672178 5.972264 29 C 6.590918 7.326705 8.411084 6.556638 5.516104 30 C 7.549432 8.155159 9.488345 7.656319 6.313021 31 C 8.920860 9.493143 10.793834 8.952483 7.719275 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642853 34 H 2.733484 1.090659 2.893960 4.204463 3.056044 35 H 2.162105 4.182992 3.501936 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741922 39 H 3.744260 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621731 5.718036 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203341 5.552553 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813136 7.234719 7.034359 45 H 6.337517 6.752506 8.532472 6.954347 4.842800 46 H 4.582426 5.548945 6.333408 4.472184 3.733568 47 H 8.292700 8.715855 10.397186 8.668042 6.866040 48 H 7.061069 7.838660 8.701087 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126871 6.925431 4.114316 4.741021 22 C 6.649688 7.239832 1.376705 8.011066 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567563 4.128009 7.414802 5.156951 4.759505 26 C 9.124057 9.107342 2.503343 10.490288 10.477609 27 C 8.196845 7.623738 2.482314 9.483279 8.981926 28 C 10.336197 10.121193 3.772430 11.691626 11.500087 29 C 9.524194 8.803324 3.759333 10.793265 10.149295 30 C 10.525039 9.993447 4.270586 11.838560 11.359682 31 C 11.874155 11.218455 5.693911 13.172234 12.572935 32 H 2.772185 3.861447 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718975 34 H 2.952151 4.199188 4.727612 4.237008 5.201401 35 H 4.537550 3.777308 4.084654 5.553791 4.932707 36 H 3.347200 2.967314 5.334160 4.130797 3.813585 37 H 4.554960 4.597894 4.284788 5.519394 5.551183 38 H 3.973645 2.853029 4.935056 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620372 7.162569 3.951298 5.120881 43 H 7.562879 8.271686 2.221480 8.916121 9.540054 44 H 5.448911 4.657666 8.147962 5.913764 5.172899 45 H 9.206970 9.459181 2.733605 10.582722 10.810302 46 H 7.470495 6.707311 2.674824 8.704701 8.043946 47 H 11.248154 11.131649 4.647484 12.615481 12.512230 48 H 9.896000 8.927117 4.628948 11.105782 10.232517 21 22 23 24 25 21 C 0.000000 22 C 6.831138 0.000000 23 C 4.712757 8.830936 0.000000 24 C 8.029085 2.531774 9.800466 0.000000 25 C 2.088064 7.664243 5.218763 8.242293 0.000000 26 C 8.987818 3.009791 11.079722 1.404608 9.261127 27 C 8.383478 3.777860 9.803432 1.404076 8.288685 28 C 10.113496 4.392485 12.197025 2.426404 10.192420 29 C 9.578557 4.954243 11.045013 2.426765 9.313710 30 C 10.390702 5.209823 12.190147 2.806816 10.223979 31 C 11.664532 6.608724 13.464017 4.230153 11.363389 32 H 4.769426 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777205 6.106376 4.773152 3.893321 34 H 2.650004 4.435852 5.188562 6.038411 4.135338 35 H 6.311347 4.899526 5.688373 4.867001 6.504529 36 H 5.949462 5.809682 4.298325 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586819 5.063216 5.681228 3.226183 39 H 4.610776 7.203547 3.373312 7.386088 4.187156 40 H 4.582141 8.530578 2.162912 10.014827 5.867918 41 H 5.564918 9.384275 2.144977 9.807315 5.253721 42 H 1.081380 6.874137 4.810137 8.374904 3.149133 43 H 7.545660 1.080707 9.799137 2.937994 8.440740 44 H 3.132634 8.506044 5.764051 8.849787 1.081015 45 H 8.994369 2.702508 11.292804 2.164357 9.474302 46 H 7.865916 4.051424 8.926242 2.148217 7.687800 47 H 10.908147 5.048811 13.172236 3.409707 11.036659 48 H 10.015843 5.899597 11.226532 3.410439 9.561488 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789136 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747589 5.238249 6.895617 6.475927 7.220497 34 H 6.981244 6.634798 8.246186 7.954535 8.686307 35 H 6.245106 4.596583 7.173439 5.787743 6.985436 36 H 7.692486 6.284876 8.739829 7.524399 8.674141 37 H 6.527786 5.374370 7.590612 6.620106 7.638410 38 H 6.928005 5.496714 7.831926 6.593310 7.692806 39 H 8.741983 7.057269 9.649950 8.147049 9.392515 40 H 11.161262 10.312502 12.409279 11.648637 12.641716 41 H 11.164350 9.507803 12.112844 10.597628 11.862492 42 H 9.276984 8.868904 10.477774 10.117386 10.870165 43 H 2.893275 4.318018 4.226227 5.310314 5.280273 44 H 9.867763 8.765283 10.700643 9.688538 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399632 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512855 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.880000 4.030822 2.562224 3.493755 3.465574 39 H 10.550982 4.312314 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707663 6.436892 41 H 13.012953 5.811264 6.567304 6.204107 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607645 5.156943 4.585016 5.190718 5.964662 44 H 11.681926 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821916 6.887705 6.744694 46 H 4.593652 5.575168 4.868600 6.223848 3.671575 47 H 2.674519 8.946510 7.720993 9.032516 8.214599 48 H 2.673212 8.049072 7.047597 8.556579 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120036 4.649623 2.380133 0.000000 40 H 4.944096 6.182859 5.997401 4.953125 0.000000 41 H 4.480939 6.246824 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696008 6.559569 8.254985 9.370024 44 H 7.140240 8.292000 3.748075 4.555459 6.653481 45 H 8.034874 6.819073 7.355562 9.204814 11.167885 46 H 5.409832 4.671593 4.716096 6.090217 9.581982 47 H 9.745263 8.545936 8.813005 10.686230 13.296651 48 H 7.740743 6.969860 6.781627 8.171296 12.014958 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523204 0.000000 44 H 5.464739 4.165596 9.284409 0.000000 45 H 11.571457 9.171459 2.215260 10.154315 0.000000 46 H 8.520661 8.399931 4.799603 8.141223 4.297877 47 H 13.147743 11.232115 4.669340 11.549310 2.454356 48 H 10.575819 10.630546 6.335601 9.838792 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679719119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2626 2166. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000004112 -0.000002171 2 9 -0.000000129 -0.000003040 -0.000001875 3 9 0.000000310 0.000001953 -0.000002369 4 8 0.000000144 0.000001862 0.000000719 5 7 -0.000000251 -0.000001698 0.000003153 6 7 -0.000000327 -0.000000326 -0.000001218 7 7 -0.000000074 0.000000259 0.000004165 8 7 -0.000000203 -0.000001719 0.000004996 9 7 -0.000000042 0.000003245 0.000002468 10 6 0.000000052 -0.000000013 -0.000000270 11 6 0.000000175 -0.000000478 -0.000002223 12 6 -0.000000150 -0.000001965 0.000001249 13 6 0.000000141 0.000000615 -0.000000868 14 6 0.000000292 0.000001489 -0.000003758 15 6 -0.000000047 -0.000001331 -0.000001922 16 6 -0.000000072 -0.000000950 -0.000001774 17 6 0.000000190 0.000002597 -0.000000606 18 6 -0.000000109 -0.000001493 -0.000000889 19 6 -0.000000045 -0.000000570 -0.000002279 20 6 0.000000287 0.000003077 -0.000001016 21 6 -0.000000520 -0.000002430 0.000003463 22 6 -0.000000314 -0.000003680 -0.000001015 23 6 0.000000242 0.000001512 -0.000001918 24 6 0.000000007 -0.000000500 -0.000000133 25 6 -0.000000392 0.000000082 0.000005648 26 6 0.000000083 -0.000001667 0.000000294 27 6 0.000000092 0.000001726 -0.000000102 28 6 -0.000000146 -0.000000753 0.000000818 29 6 0.000000293 0.000002724 0.000000751 30 6 -0.000000049 0.000001433 0.000001315 31 6 0.000000579 0.000002593 0.000001604 32 1 -0.000000018 -0.000001737 -0.000003190 33 1 -0.000000274 -0.000001945 0.000001954 34 1 -0.000000337 -0.000003366 0.000000529 35 1 0.000000347 0.000002712 -0.000002969 36 1 0.000000359 0.000002083 -0.000004179 37 1 0.000000297 0.000001064 -0.000005277 38 1 0.000000091 0.000001924 0.000002163 39 1 0.000000334 0.000003814 0.000000081 40 1 -0.000000032 -0.000001810 -0.000002845 41 1 0.000000456 0.000004694 -0.000000825 42 1 -0.000000452 -0.000004024 0.000002627 43 1 -0.000000318 -0.000004945 -0.000001015 44 1 -0.000000142 0.000001161 0.000006781 45 1 -0.000000340 -0.000003453 0.000000054 46 1 0.000000191 0.000002662 -0.000000217 47 1 -0.000000223 -0.000001710 0.000001166 48 1 0.000000341 0.000004432 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000050 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00329 0.00510 0.00554 Eigenvalues --- 0.00720 0.00987 0.01356 0.01387 0.01521 Eigenvalues --- 0.01646 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02326 Eigenvalues --- 0.02417 0.02470 0.02817 0.03691 0.03882 Eigenvalues --- 0.04848 0.04997 0.05154 0.05459 0.05628 Eigenvalues --- 0.05672 0.05918 0.06613 0.06666 0.06978 Eigenvalues --- 0.07688 0.08153 0.08368 0.09244 0.12794 Eigenvalues --- 0.14367 0.15307 0.15810 0.15974 0.15999 Eigenvalues --- 0.16001 0.16007 0.16010 0.16013 0.16030 Eigenvalues --- 0.16042 0.16065 0.16099 0.16375 0.17314 Eigenvalues --- 0.17917 0.19075 0.19295 0.21010 0.22029 Eigenvalues --- 0.22469 0.22857 0.23171 0.23689 0.23831 Eigenvalues --- 0.24173 0.24445 0.24708 0.24854 0.24972 Eigenvalues --- 0.25098 0.25437 0.26048 0.26321 0.27326 Eigenvalues --- 0.27638 0.28813 0.29267 0.30468 0.31570 Eigenvalues --- 0.32174 0.32751 0.33208 0.33712 0.34437 Eigenvalues --- 0.34474 0.34548 0.34605 0.34871 0.35309 Eigenvalues --- 0.35371 0.35378 0.35398 0.35534 0.35632 Eigenvalues --- 0.35722 0.35754 0.35853 0.36039 0.36171 Eigenvalues --- 0.36777 0.40197 0.41656 0.42351 0.42624 Eigenvalues --- 0.42834 0.43318 0.44807 0.45352 0.45974 Eigenvalues --- 0.46521 0.46687 0.46942 0.47219 0.47427 Eigenvalues --- 0.47995 0.48081 0.48465 0.50183 0.51205 Eigenvalues --- 0.52223 0.53036 0.54447 0.55142 0.59185 Eigenvalues --- 0.62584 0.64964 1.22080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.45566782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42430230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 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 0.000006 0.000004 NO Predicted change in Energy=-1.193933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047583 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794535 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120341 -1.965571 -1.733711 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172073 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451397 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123538 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432085 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131350 5.174380 6.776871 25 C 6.931855 5.058497 6.174875 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886005 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417912 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605166 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530084 47 H 6.755821 10.860544 14.509653 8.450485 9.722044 48 H 7.127429 10.038848 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328953 4.134773 11.886606 1.529507 14 C 2.976543 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256879 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697245 14.280864 3.858739 20 C 6.819293 4.602644 4.890932 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194960 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558756 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550324 5.200331 5.515135 13.995552 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100917 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853920 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488344 7.656318 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292701 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567563 4.128005 7.414803 5.156951 4.759500 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457681 5.718974 34 H 2.952150 4.199187 4.727616 4.237007 5.201399 35 H 4.537548 3.777308 4.084653 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657661 8.147963 5.913763 5.172894 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113504 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386086 4.187150 40 H 4.582142 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849787 1.081015 45 H 8.994383 2.702508 11.292808 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908158 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220500 34 H 6.981252 6.634798 8.246193 7.954536 8.686311 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692802 39 H 8.741983 7.057263 9.649949 8.147043 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276993 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707661 6.436888 41 H 13.012948 5.811267 6.567303 6.204105 5.484944 42 H 12.187949 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887717 6.744691 46 H 4.593653 5.575169 4.868593 6.223845 3.671578 47 H 2.674519 8.946510 7.721003 9.032525 8.214596 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140238 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355566 9.204817 11.167890 46 H 5.409835 4.671600 4.716082 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296654 48 H 7.740745 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571460 9.171474 2.215261 10.154328 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232126 4.669340 11.549320 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679803691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 487 434. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 -0.000004105 -0.000002180 2 9 -0.000000186 -0.000003003 -0.000001932 3 9 0.000000293 0.000001951 -0.000002377 4 8 0.000000113 0.000001747 0.000000701 5 7 -0.000000216 -0.000001619 0.000003133 6 7 -0.000000292 -0.000000291 -0.000001290 7 7 -0.000000133 0.000000252 0.000004266 8 7 -0.000000227 -0.000001661 0.000004977 9 7 0.000000104 0.000003288 0.000002400 10 6 0.000000052 0.000000002 -0.000000257 11 6 0.000000199 -0.000000463 -0.000002228 12 6 -0.000000152 -0.000001938 0.000001315 13 6 0.000000130 0.000000562 -0.000000876 14 6 0.000000285 0.000001480 -0.000003750 15 6 -0.000000027 -0.000001364 -0.000001832 16 6 -0.000000052 -0.000000992 -0.000001749 17 6 0.000000215 0.000002594 -0.000000603 18 6 -0.000000028 -0.000001512 -0.000000836 19 6 0.000000011 -0.000000570 -0.000002220 20 6 0.000000327 0.000003099 -0.000001045 21 6 -0.000000496 -0.000002474 0.000003468 22 6 -0.000000353 -0.000003668 -0.000001055 23 6 0.000000201 0.000001504 -0.000001897 24 6 0.000000002 -0.000000484 -0.000000205 25 6 -0.000000367 0.000000060 0.000005633 26 6 0.000000052 -0.000001692 0.000000299 27 6 0.000000157 0.000001752 -0.000000061 28 6 -0.000000094 -0.000000739 0.000000703 29 6 0.000000348 0.000002743 0.000000795 30 6 0.000000021 0.000001458 0.000001248 31 6 0.000000175 0.000002480 0.000001780 32 1 -0.000000014 -0.000001708 -0.000003230 33 1 -0.000000274 -0.000001955 0.000001966 34 1 -0.000000323 -0.000003341 0.000000500 35 1 0.000000353 0.000002713 -0.000002980 36 1 0.000000346 0.000002078 -0.000004185 37 1 0.000000301 0.000001058 -0.000005282 38 1 0.000000057 0.000001939 0.000002159 39 1 0.000000343 0.000003827 0.000000069 40 1 -0.000000039 -0.000001809 -0.000002846 41 1 0.000000455 0.000004696 -0.000000836 42 1 -0.000000444 -0.000004054 0.000002643 43 1 -0.000000349 -0.000004945 -0.000001046 44 1 -0.000000144 0.000001189 0.000006753 45 1 -0.000000346 -0.000003441 0.000000047 46 1 0.000000207 0.000002650 -0.000000201 47 1 -0.000000244 -0.000001708 0.000001174 48 1 0.000000329 0.000004416 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -4.55D-13 DEPred=-1.19D-12 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00552 Eigenvalues --- 0.00721 0.00988 0.01356 0.01387 0.01521 Eigenvalues --- 0.01645 0.01803 0.01880 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02326 Eigenvalues --- 0.02417 0.02470 0.02817 0.03691 0.03881 Eigenvalues --- 0.04848 0.05005 0.05160 0.05458 0.05628 Eigenvalues --- 0.05672 0.05918 0.06605 0.06671 0.06984 Eigenvalues --- 0.07691 0.08161 0.08365 0.09246 0.12793 Eigenvalues --- 0.14356 0.15312 0.15796 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16010 0.16013 0.16030 Eigenvalues --- 0.16042 0.16069 0.16099 0.16382 0.17315 Eigenvalues --- 0.17927 0.19071 0.19298 0.21004 0.22028 Eigenvalues --- 0.22463 0.22858 0.23164 0.23676 0.23823 Eigenvalues --- 0.24167 0.24450 0.24711 0.24860 0.24972 Eigenvalues --- 0.25098 0.25436 0.26045 0.26323 0.27322 Eigenvalues --- 0.27641 0.28811 0.29249 0.30467 0.31613 Eigenvalues --- 0.32171 0.32709 0.33190 0.33721 0.34441 Eigenvalues --- 0.34474 0.34548 0.34604 0.34872 0.35304 Eigenvalues --- 0.35370 0.35377 0.35402 0.35533 0.35628 Eigenvalues --- 0.35717 0.35747 0.35852 0.36041 0.36174 Eigenvalues --- 0.36788 0.40233 0.41696 0.42358 0.42638 Eigenvalues --- 0.42794 0.43293 0.44773 0.45350 0.45963 Eigenvalues --- 0.46508 0.46689 0.46946 0.47292 0.47430 Eigenvalues --- 0.48002 0.48081 0.48456 0.50161 0.51335 Eigenvalues --- 0.52222 0.53039 0.54451 0.55139 0.59171 Eigenvalues --- 0.62636 0.65066 1.22152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.84663922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42308558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.842983D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561669 -1.047581 1.718909 3 9 0 -6.947794 -0.992664 -1.521990 4 8 0 -0.807759 0.398528 -1.194510 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030860 2.790811 -0.214902 8 7 0 -3.938696 3.410093 0.846407 9 7 0 8.794533 0.586768 -1.735850 10 6 0 -1.523914 -0.145691 -0.105717 11 6 0 -0.842178 -1.500840 0.250648 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970277 15 6 0 0.517466 -1.308913 0.858057 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029996 19 6 0 -5.271854 -1.035239 0.121274 20 6 0 -4.765940 -0.361745 -2.155281 21 6 0 -3.400448 2.371651 1.469803 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660446 -0.795984 -1.188874 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138369 -0.425963 1.262437 27 6 0 4.132248 -0.415486 -0.932905 28 6 0 6.369735 -0.127332 0.707189 29 6 0 5.359251 -0.116863 -1.500659 30 6 0 6.491202 0.029707 -0.683636 31 6 0 7.755719 0.335794 -1.260867 32 1 0 -1.480742 -1.969850 1.007720 33 1 0 -0.388573 1.150084 1.200265 34 1 0 -1.755649 0.368898 2.023100 35 1 0 -0.120342 -1.965572 -1.733710 36 1 0 -1.752281 -2.572955 -1.399082 37 1 0 -0.343100 -3.381673 -0.694404 38 1 0 -1.067924 1.334589 -1.263357 39 1 0 -2.718017 0.172072 -2.524616 40 1 0 -5.975991 -1.370746 0.872259 41 1 0 -5.105986 -0.185766 -3.169059 42 1 0 -3.784173 1.870326 2.347762 43 1 0 3.092614 -1.056653 3.208757 44 1 0 -3.189261 4.403717 -0.904961 45 1 0 5.064151 -0.542776 2.339072 46 1 0 3.254118 -0.529260 -1.559049 47 1 0 7.242933 -0.013658 1.340668 48 1 0 5.451395 0.004609 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750416 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945225 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986775 4.557880 5.835087 4.799754 2.196674 9 N 9.349130 12.933761 15.822806 9.619380 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378012 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980705 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291714 9.970759 4.342599 5.732923 19 C 6.533214 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143464 4.581702 21 C 5.764661 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015026 10.141190 5.030172 5.800984 23 C 7.481187 3.594910 1.344215 4.997546 4.858938 24 C 3.975541 7.679561 11.131349 5.174378 6.776871 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687709 8.734153 12.415697 6.486355 7.792305 27 C 4.985254 8.162599 11.110693 5.013454 7.062875 28 C 6.062621 10.025129 13.530506 7.443749 8.886005 29 C 6.297770 9.529673 12.338186 6.196077 8.251319 30 C 6.763655 10.391967 13.503877 7.326107 9.099925 31 C 8.182347 11.784569 14.765713 8.563965 10.370423 32 H 2.792845 2.384665 6.102703 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914399 5.431923 3.124689 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878970 40 H 6.954295 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400989 42 H 5.638284 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059638 6.589887 44 H 7.884372 6.061356 6.605167 4.668719 3.130922 45 H 4.404923 8.662805 12.625253 6.917483 7.887813 46 H 4.928049 7.580806 10.212499 4.182406 6.530084 47 H 6.755821 10.860547 14.509652 8.450483 9.722043 48 H 7.127429 10.038850 12.483705 6.421637 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620551 11.151691 13.295650 0.000000 10 C 3.259664 2.981939 4.402421 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134774 11.886604 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541864 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484109 3.630270 4.466479 12.256874 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280863 3.858740 20 C 6.819291 4.602646 4.890933 13.600074 3.841631 21 C 6.177427 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395712 5.194961 4.979747 14.531263 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567640 25 C 6.594110 1.327918 1.355651 12.343822 4.069052 26 C 3.742678 7.995500 9.863139 4.835584 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879113 8.940683 10.899381 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274008 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657511 2.161856 34 H 4.067219 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816441 36 H 4.023678 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837761 10.016460 3.494632 38 H 3.848570 2.036440 4.123124 9.902047 1.933723 39 H 5.242479 3.558758 4.831008 11.546987 2.716234 40 H 7.614924 5.836483 5.196889 15.126218 4.719978 41 H 7.550322 5.200332 5.515137 13.995546 4.713481 42 H 6.480820 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244681 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812649 11.704494 3.497562 8.886342 48 H 4.853920 8.325639 10.558215 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501470 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410253 22 C 3.907405 4.485447 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687951 8.310173 6.611823 4.721851 27 C 5.227209 6.046807 7.132300 5.283691 4.131877 28 C 7.355722 7.865977 9.434867 7.672176 5.972265 29 C 6.590918 7.326703 8.411078 6.556639 5.516105 30 C 7.549432 8.155161 9.488342 7.656318 6.313022 31 C 8.920860 9.493145 10.793830 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741919 39 H 3.744262 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628662 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495828 44 H 6.458175 4.456063 4.813135 7.234719 7.034359 45 H 6.337517 6.752517 8.532476 6.954344 4.842801 46 H 4.582425 5.548939 6.333400 4.472186 3.733568 47 H 8.292700 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838656 8.701079 6.854998 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126869 6.925435 4.114315 4.741018 22 C 6.649692 7.239832 1.376705 8.011070 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779543 1.463873 9.287802 9.147636 25 C 4.567563 4.128007 7.414803 5.156951 4.759502 26 C 9.124061 9.107341 2.503343 10.490291 10.477608 27 C 8.196842 7.623730 2.482315 9.483276 8.981918 28 C 10.336199 10.121190 3.772431 11.691628 11.500084 29 C 9.524191 8.803315 3.759334 10.793260 10.149286 30 C 10.525038 9.993440 4.270586 11.838558 11.359675 31 C 11.874154 11.218447 5.693911 13.172232 12.572927 32 H 2.772187 3.861450 4.307438 4.003974 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727618 4.237008 5.201400 35 H 4.537547 3.777305 4.084653 5.553787 4.932703 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853028 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308337 4.620371 7.162574 3.951297 5.120879 43 H 7.562884 8.271686 2.221481 8.916127 9.540056 44 H 5.448910 4.657663 8.147962 5.913763 5.172895 45 H 9.206976 9.459182 2.733606 10.582728 10.810304 46 H 7.470490 6.707300 2.674824 8.704694 8.043935 47 H 11.248157 11.131647 4.647485 12.615484 12.512228 48 H 9.895994 8.927105 4.628948 11.105775 10.232505 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830939 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987828 3.009792 11.079723 1.404609 9.261133 27 C 8.383475 3.777861 9.803426 1.404076 8.288677 28 C 10.113504 4.392486 12.197024 2.426404 10.192424 29 C 9.578553 4.954244 11.045006 2.426765 9.313702 30 C 10.390704 5.209824 12.190143 2.806816 10.223977 31 C 11.664534 6.608725 13.464012 4.230153 11.363386 32 H 4.769426 4.220665 4.865482 5.680620 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435859 5.188562 6.038417 4.135338 35 H 6.311346 4.899526 5.688368 4.867000 6.504529 36 H 5.949461 5.809682 4.298322 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529870 38 H 3.739830 5.586816 5.063216 5.681223 3.226183 39 H 4.610774 7.203545 3.373311 7.386082 4.187153 40 H 4.582141 8.530583 2.162912 10.014828 5.867917 41 H 5.564915 9.384275 2.144976 9.807310 5.253717 42 H 1.081380 6.874145 4.810136 8.374910 3.149133 43 H 7.545667 1.080707 9.799141 2.937995 8.440742 44 H 3.132634 8.506045 5.764048 8.849785 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474314 46 H 7.865906 4.051425 8.926233 2.148217 7.687785 47 H 10.908159 5.048811 13.172237 3.409707 11.036668 48 H 10.015835 5.899598 11.226522 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238249 6.895624 6.475927 7.220501 34 H 6.981254 6.634799 8.246195 7.954537 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928005 5.496704 7.831923 6.593300 7.692800 39 H 8.741980 7.057259 9.649944 8.147038 9.392507 40 H 11.161266 10.312499 12.409282 11.648635 12.641716 41 H 11.164347 9.507793 12.112839 10.597617 11.862483 42 H 9.276995 8.868903 10.477784 10.117385 10.870169 43 H 2.893276 4.318020 4.226228 5.310315 5.280275 44 H 9.867768 8.765272 10.700646 9.688528 10.625079 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465575 39 H 10.550972 4.312316 4.500840 4.652592 3.455860 40 H 14.000799 4.537019 6.138519 4.707662 6.436887 41 H 13.012943 5.811267 6.567303 6.204105 5.484941 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190726 5.964662 44 H 11.681921 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821928 6.887718 6.744692 46 H 4.593653 5.575169 4.868595 6.223846 3.671578 47 H 2.674519 8.946510 7.721003 9.032527 8.214596 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649624 2.380132 0.000000 40 H 4.944090 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977052 4.550296 5.268854 4.181594 43 H 6.855972 5.696008 6.559566 8.254983 9.370031 44 H 7.140240 8.292000 3.748075 4.555456 6.653480 45 H 8.034872 6.819067 7.355564 9.204814 11.167892 46 H 5.409834 4.671600 4.716081 6.090204 9.581977 47 H 9.745261 8.545931 8.813005 10.686226 13.296656 48 H 7.740745 6.969866 6.781614 8.171282 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523212 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171476 2.215261 10.154326 0.000000 46 H 8.520649 8.399924 4.799604 8.141206 4.297877 47 H 13.147739 11.232128 4.669341 11.549317 2.454356 48 H 10.575805 10.630540 6.335602 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679498196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004135 -0.000001917 2 9 -0.000000171 -0.000003014 -0.000001980 3 9 0.000000261 0.000001946 -0.000002387 4 8 0.000000144 0.000001888 0.000000710 5 7 -0.000000303 -0.000001532 0.000002993 6 7 0.000000292 -0.000000199 -0.000001226 7 7 -0.000000139 0.000000143 0.000004357 8 7 -0.000000401 -0.000001639 0.000005079 9 7 0.000000229 0.000003310 0.000002338 10 6 -0.000000038 0.000000072 -0.000000290 11 6 -0.000000035 -0.000000493 -0.000002403 12 6 -0.000000251 -0.000001835 0.000001286 13 6 0.000000074 0.000000543 -0.000000821 14 6 0.000000265 0.000001456 -0.000003786 15 6 0.000000005 -0.000001359 -0.000001780 16 6 -0.000000016 -0.000000957 -0.000001744 17 6 0.000000258 0.000002597 -0.000000562 18 6 -0.000000120 -0.000001495 -0.000000878 19 6 0.000000041 -0.000000568 -0.000002206 20 6 0.000000328 0.000003102 -0.000001071 21 6 -0.000000320 -0.000002640 0.000003518 22 6 -0.000000243 -0.000003622 -0.000001375 23 6 0.000000207 0.000001494 -0.000001877 24 6 -0.000000090 -0.000000513 -0.000000150 25 6 -0.000000158 0.000000022 0.000005506 26 6 -0.000000308 -0.000001737 0.000000194 27 6 0.000000098 0.000001695 0.000000223 28 6 -0.000000118 -0.000000759 0.000001030 29 6 0.000000070 0.000002681 0.000000655 30 6 0.000000029 0.000001463 0.000001160 31 6 0.000000308 0.000002526 0.000001734 32 1 -0.000000049 -0.000001750 -0.000003145 33 1 -0.000000239 -0.000001975 0.000001955 34 1 -0.000000315 -0.000003391 0.000000534 35 1 0.000000367 0.000002734 -0.000002975 36 1 0.000000356 0.000002088 -0.000004166 37 1 0.000000315 0.000001044 -0.000005253 38 1 0.000000094 0.000001896 0.000002160 39 1 0.000000322 0.000003814 0.000000071 40 1 -0.000000042 -0.000001809 -0.000002848 41 1 0.000000448 0.000004696 -0.000000841 42 1 -0.000000463 -0.000004020 0.000002630 43 1 -0.000000439 -0.000004959 -0.000001112 44 1 -0.000000171 0.000001217 0.000006743 45 1 -0.000000293 -0.000003437 -0.000000003 46 1 0.000000281 0.000002675 -0.000000195 47 1 -0.000000156 -0.000001701 0.000001188 48 1 0.000000372 0.000004438 0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000035 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 Trust test= 0.00D+00 RLast= 4.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00553 Eigenvalues --- 0.00721 0.00987 0.01356 0.01387 0.01521 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02326 Eigenvalues --- 0.02417 0.02470 0.02816 0.03698 0.03885 Eigenvalues --- 0.04846 0.05000 0.05155 0.05459 0.05628 Eigenvalues --- 0.05672 0.05916 0.06616 0.06673 0.06986 Eigenvalues --- 0.07692 0.08159 0.08369 0.09243 0.12794 Eigenvalues --- 0.14368 0.15314 0.15790 0.15973 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16014 0.16030 Eigenvalues --- 0.16043 0.16068 0.16098 0.16379 0.17316 Eigenvalues --- 0.17920 0.19078 0.19298 0.21031 0.22028 Eigenvalues --- 0.22469 0.22856 0.23168 0.23694 0.23824 Eigenvalues --- 0.24167 0.24453 0.24707 0.24856 0.24971 Eigenvalues --- 0.25097 0.25437 0.26043 0.26328 0.27340 Eigenvalues --- 0.27636 0.28823 0.29260 0.30473 0.31558 Eigenvalues --- 0.32161 0.32714 0.33220 0.33723 0.34438 Eigenvalues --- 0.34476 0.34548 0.34607 0.34873 0.35311 Eigenvalues --- 0.35370 0.35378 0.35404 0.35533 0.35627 Eigenvalues --- 0.35713 0.35747 0.35846 0.36048 0.36167 Eigenvalues --- 0.36813 0.40194 0.41672 0.42355 0.42561 Eigenvalues --- 0.42905 0.43359 0.44805 0.45352 0.45976 Eigenvalues --- 0.46483 0.46687 0.46942 0.47291 0.47434 Eigenvalues --- 0.48003 0.48089 0.48453 0.50197 0.51298 Eigenvalues --- 0.52223 0.53039 0.54453 0.55147 0.59195 Eigenvalues --- 0.62625 0.64954 1.22121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.06344244D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42423123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.201309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410092 0.846406 9 7 0 8.794535 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870327 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557880 5.835086 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910185 6.372334 2.406375 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131350 5.174380 6.776871 25 C 6.931855 5.058496 6.174874 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529671 12.338189 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765717 8.563967 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993184 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099271 6.059639 6.589887 44 H 7.884372 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450485 9.722043 48 H 7.127429 10.038849 12.483708 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890931 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979745 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514481 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196889 15.126219 4.719977 41 H 7.550324 5.200331 5.515134 13.995552 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910119 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504863 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748683 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126868 6.925434 4.114315 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567562 4.128005 7.414803 5.156950 4.759500 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162573 3.951297 5.120878 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657661 8.147963 5.913763 5.172893 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803428 1.404076 8.288677 28 C 10.113503 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386086 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867917 41 H 5.564913 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874143 4.810135 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908158 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220499 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692802 39 H 8.741983 7.057263 9.649948 8.147043 9.392511 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276993 8.868902 10.477782 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204105 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181593 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140238 8.291999 3.748073 4.555453 6.653480 45 H 8.034871 6.819066 7.355566 9.204816 11.167889 46 H 5.409835 4.671600 4.716082 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296654 48 H 7.740746 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571460 9.171474 2.215260 10.154328 0.000000 46 H 8.520653 8.399924 4.799604 8.141206 4.297877 47 H 13.147743 11.232126 4.669340 11.549319 2.454356 48 H 10.575810 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680046747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1603 1000. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004113 -0.000002020 2 9 -0.000000199 -0.000002994 -0.000002009 3 9 0.000000227 0.000001943 -0.000002396 4 8 0.000000120 0.000001788 0.000000694 5 7 -0.000000342 -0.000001516 0.000003146 6 7 0.000000199 -0.000000201 -0.000001220 7 7 -0.000000191 0.000000164 0.000004387 8 7 -0.000000372 -0.000001637 0.000005123 9 7 0.000000348 0.000003346 0.000002281 10 6 -0.000000018 0.000000040 -0.000000298 11 6 -0.000000035 -0.000000485 -0.000002386 12 6 -0.000000235 -0.000001844 0.000001325 13 6 0.000000062 0.000000518 -0.000000860 14 6 0.000000281 0.000001465 -0.000003782 15 6 -0.000000170 -0.000001412 -0.000001784 16 6 0.000000020 -0.000000972 -0.000001742 17 6 0.000000332 0.000002591 -0.000000470 18 6 -0.000000042 -0.000001495 -0.000000863 19 6 0.000000063 -0.000000564 -0.000002192 20 6 0.000000310 0.000003107 -0.000001112 21 6 -0.000000277 -0.000002689 0.000003446 22 6 -0.000000250 -0.000003641 -0.000001314 23 6 0.000000214 0.000001492 -0.000001848 24 6 -0.000000073 -0.000000507 -0.000000207 25 6 -0.000000193 0.000000104 0.000005425 26 6 -0.000000247 -0.000001726 0.000000190 27 6 0.000000233 0.000001734 0.000000160 28 6 -0.000000037 -0.000000716 0.000000673 29 6 0.000000363 0.000002724 0.000000891 30 6 0.000000252 0.000001528 0.000000978 31 6 -0.000000405 0.000002340 0.000002071 32 1 -0.000000006 -0.000001736 -0.000003162 33 1 -0.000000236 -0.000001980 0.000001965 34 1 -0.000000309 -0.000003367 0.000000513 35 1 0.000000367 0.000002731 -0.000002978 36 1 0.000000364 0.000002094 -0.000004164 37 1 0.000000311 0.000001051 -0.000005261 38 1 0.000000083 0.000001903 0.000002154 39 1 0.000000338 0.000003826 0.000000060 40 1 -0.000000047 -0.000001808 -0.000002855 41 1 0.000000441 0.000004696 -0.000000851 42 1 -0.000000452 -0.000003995 0.000002592 43 1 -0.000000403 -0.000004952 -0.000001068 44 1 -0.000000175 0.000001217 0.000006756 45 1 -0.000000288 -0.000003433 0.000000037 46 1 0.000000250 0.000002668 -0.000000213 47 1 -0.000000214 -0.000001707 0.000001195 48 1 0.000000331 0.000004420 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000043 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 Trust test= 0.00D+00 RLast= 4.13D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00218 0.00328 0.00510 0.00556 Eigenvalues --- 0.00721 0.00988 0.01356 0.01388 0.01521 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02325 Eigenvalues --- 0.02418 0.02471 0.02817 0.03695 0.03883 Eigenvalues --- 0.04856 0.04999 0.05163 0.05457 0.05628 Eigenvalues --- 0.05672 0.05917 0.06609 0.06678 0.06985 Eigenvalues --- 0.07689 0.08158 0.08375 0.09245 0.12795 Eigenvalues --- 0.14375 0.15307 0.15795 0.15973 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16014 0.16031 Eigenvalues --- 0.16043 0.16070 0.16096 0.16377 0.17316 Eigenvalues --- 0.17925 0.19078 0.19302 0.21028 0.22029 Eigenvalues --- 0.22471 0.22852 0.23162 0.23689 0.23830 Eigenvalues --- 0.24174 0.24447 0.24713 0.24855 0.24973 Eigenvalues --- 0.25099 0.25438 0.26042 0.26328 0.27335 Eigenvalues --- 0.27631 0.28818 0.29239 0.30470 0.31557 Eigenvalues --- 0.32173 0.32716 0.33228 0.33724 0.34437 Eigenvalues --- 0.34478 0.34548 0.34608 0.34873 0.35305 Eigenvalues --- 0.35370 0.35380 0.35404 0.35533 0.35627 Eigenvalues --- 0.35713 0.35752 0.35842 0.36051 0.36159 Eigenvalues --- 0.36813 0.40257 0.41610 0.42346 0.42662 Eigenvalues --- 0.42854 0.43298 0.44841 0.45364 0.45996 Eigenvalues --- 0.46509 0.46691 0.46959 0.47262 0.47446 Eigenvalues --- 0.48004 0.48108 0.48450 0.50206 0.51300 Eigenvalues --- 0.52238 0.53039 0.54459 0.55176 0.59226 Eigenvalues --- 0.62556 0.64976 1.22033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.05457851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41768971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 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0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.208666D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214903 8 7 0 -3.938695 3.410093 0.846410 9 7 0 8.794534 0.586767 -1.735845 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842179 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371650 1.469805 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172201 26 6 0 5.138367 -0.425958 1.262438 27 6 0 4.132250 -0.415491 -0.932905 28 6 0 6.369733 -0.127328 0.707192 29 6 0 5.359254 -0.116868 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023098 35 1 0 -0.120342 -1.965570 -1.733714 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105990 -0.185768 -3.169057 42 1 0 -3.784169 1.870325 2.347764 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189263 4.403718 -0.904959 45 1 0 5.064147 -0.542767 2.339074 46 1 0 3.254122 -0.529268 -1.559051 47 1 0 7.242930 -0.013649 1.340673 48 1 0 5.451399 0.004600 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053674 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340301 2.859831 1.361122 8 N 6.986772 4.557877 5.835089 4.799754 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115645 6.372020 2.818553 5.004337 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432081 5.731764 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800981 23 C 7.481184 3.594910 1.344215 4.997546 4.858939 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931854 5.058494 6.174876 4.064826 2.089907 26 C 4.687709 8.734149 12.415696 6.486357 7.792300 27 C 4.985254 8.162598 11.110697 5.013459 7.062877 28 C 6.062620 10.025125 13.530507 7.443751 8.886001 29 C 6.297770 9.529673 12.338191 6.196081 8.251321 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182346 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199145 36 H 4.846319 3.914403 5.431925 3.124688 5.125771 37 H 3.964988 4.650943 7.072076 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400991 42 H 5.638280 2.993181 5.760226 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589884 44 H 7.884372 6.061354 6.605168 4.668719 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887806 46 H 4.928049 7.580807 10.212504 4.182413 6.530089 47 H 6.755821 10.860542 14.509652 8.450484 9.722038 48 H 7.127429 10.038850 12.483711 6.421643 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328955 4.134774 11.886606 1.529507 14 C 2.976544 5.407495 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994398 2.566520 17 C 5.484111 3.630271 4.466481 12.256879 2.548566 18 C 1.377986 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819293 4.602647 4.890935 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938484 8.890799 5.399652 5.567640 25 C 6.594111 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995497 9.863134 4.835584 6.807085 27 C 2.837544 6.984257 9.107206 4.835920 5.722694 28 C 4.879112 8.940681 10.899377 3.515398 7.935417 29 C 4.222036 8.044971 10.217633 3.514480 7.023154 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938223 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080580 9.273049 2.816442 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183472 6.417010 7.837761 10.016459 3.494632 38 H 3.848572 2.036440 4.123124 9.902051 1.933723 39 H 5.242481 3.558760 4.831010 11.546993 2.716234 40 H 7.614924 5.836483 5.196888 15.126218 4.719977 41 H 7.550324 5.200334 5.515140 13.995552 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264599 8.658624 7.724107 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244675 9.945064 5.638847 7.038270 46 H 2.461208 6.384411 8.546427 5.654464 5.008886 47 H 5.844826 9.812645 11.704488 3.497562 8.886341 48 H 4.853919 8.325646 10.558221 3.495618 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561827 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504865 6.180434 26 C 6.160035 6.687947 8.310173 6.611824 4.721850 27 C 5.227209 6.046808 7.132303 5.283691 4.131877 28 C 7.355722 7.865973 9.434867 7.672177 5.972264 29 C 6.590918 7.326704 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708908 6.203340 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234720 7.034359 45 H 6.337517 6.752510 8.532474 6.954345 4.842800 46 H 4.582426 5.548941 6.333404 4.472185 3.733568 47 H 8.292700 8.715858 10.397186 8.668041 6.866040 48 H 7.061069 7.838657 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126871 6.925432 4.114315 4.741020 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567562 4.128009 7.414802 5.156950 4.759504 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482315 9.483278 8.981923 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524193 8.803321 3.759334 10.793263 10.149291 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218451 5.693911 13.172233 12.572932 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199188 4.727613 4.237009 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620372 7.162570 3.951297 5.120881 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448910 4.657665 8.147963 5.913763 5.172897 45 H 9.206972 9.459182 2.733605 10.582725 10.810303 46 H 7.470493 6.707306 2.674824 8.704698 8.043942 47 H 11.248155 11.131648 4.647484 12.615482 12.512230 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242293 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261130 27 C 8.383476 3.777860 9.803430 1.404076 8.288681 28 C 10.113499 4.392485 12.197025 2.426404 10.192422 29 C 9.578555 4.954243 11.045010 2.426765 9.313707 30 C 10.390703 5.209824 12.190146 2.806816 10.223979 31 C 11.664532 6.608724 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773153 3.893321 34 H 2.650004 4.435854 5.188563 6.038412 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586818 5.063216 5.681226 3.226184 39 H 4.610776 7.203546 3.373312 7.386086 4.187155 40 H 4.582140 8.530579 2.162912 10.014827 5.867916 41 H 5.564917 9.384275 2.144977 9.807313 5.253720 42 H 1.081380 6.874139 4.810137 8.374906 3.149133 43 H 7.545662 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764049 8.849787 1.081015 45 H 8.994375 2.702508 11.292805 2.164357 9.474308 46 H 7.865911 4.051424 8.926238 2.148217 7.687794 47 H 10.908152 5.048811 13.172236 3.409707 11.036663 48 H 10.015839 5.899597 11.226528 3.410439 9.561483 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789136 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238248 6.895620 6.475926 7.220498 34 H 6.981247 6.634797 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527785 5.374371 7.590610 6.620107 7.638410 38 H 6.928005 5.496710 7.831925 6.593306 7.692804 39 H 8.741982 7.057265 9.649948 8.147045 9.392512 40 H 11.161263 10.312501 12.409280 11.648636 12.641716 41 H 11.164349 9.507799 12.112842 10.597624 11.862489 42 H 9.276988 8.868903 10.477777 10.117384 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765279 10.700645 9.688534 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399632 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000799 4.537018 6.138519 4.707663 6.436890 41 H 13.012949 5.811265 6.567304 6.204107 5.484943 42 H 12.187946 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190720 5.964662 44 H 11.681924 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829690 5.821921 6.887709 6.744693 46 H 4.593652 5.575168 4.868597 6.223846 3.671577 47 H 2.674519 8.946510 7.720997 9.032519 8.214598 48 H 2.673211 8.049073 7.047594 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559568 8.254984 9.370026 44 H 7.140240 8.292000 3.748075 4.555458 6.653479 45 H 8.034873 6.819070 7.355563 9.204814 11.167888 46 H 5.409834 4.671596 4.716089 6.090212 9.581980 47 H 9.745262 8.545933 8.813005 10.686229 13.296653 48 H 7.740744 6.969863 6.781621 8.171290 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464738 4.165596 9.284410 0.000000 45 H 11.571458 9.171466 2.215261 10.154321 0.000000 46 H 8.520656 8.399928 4.799604 8.141216 4.297877 47 H 13.147742 11.232119 4.669340 11.549314 2.454356 48 H 10.575813 10.630543 6.335601 9.838785 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680010362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 363 247. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004119 -0.000002029 2 9 -0.000000173 -0.000003013 -0.000001997 3 9 0.000000264 0.000001949 -0.000002389 4 8 0.000000145 0.000001881 0.000000707 5 7 -0.000000302 -0.000001584 0.000003061 6 7 0.000000061 -0.000000241 -0.000001221 7 7 -0.000000126 0.000000179 0.000004292 8 7 -0.000000369 -0.000001661 0.000005087 9 7 0.000000120 0.000003283 0.000002392 10 6 0.000000004 0.000000037 -0.000000265 11 6 0.000000053 -0.000000487 -0.000002345 12 6 -0.000000214 -0.000001863 0.000001273 13 6 0.000000075 0.000000563 -0.000000840 14 6 0.000000285 0.000001465 -0.000003776 15 6 -0.000000042 -0.000001361 -0.000001830 16 6 -0.000000023 -0.000000969 -0.000001683 17 6 0.000000250 0.000002601 -0.000000572 18 6 -0.000000114 -0.000001493 -0.000000890 19 6 0.000000043 -0.000000567 -0.000002214 20 6 0.000000299 0.000003096 -0.000001077 21 6 -0.000000351 -0.000002589 0.000003478 22 6 -0.000000254 -0.000003650 -0.000001228 23 6 0.000000226 0.000001501 -0.000001898 24 6 -0.000000053 -0.000000508 -0.000000163 25 6 -0.000000196 0.000000035 0.000005522 26 6 -0.000000242 -0.000001728 0.000000227 27 6 0.000000096 0.000001706 0.000000139 28 6 -0.000000131 -0.000000774 0.000001072 29 6 0.000000051 0.000002684 0.000000660 30 6 -0.000000007 0.000001457 0.000001164 31 6 0.000000534 0.000002580 0.000001637 32 1 -0.000000030 -0.000001746 -0.000003158 33 1 -0.000000258 -0.000001972 0.000001952 34 1 -0.000000323 -0.000003384 0.000000534 35 1 0.000000359 0.000002727 -0.000002967 36 1 0.000000353 0.000002087 -0.000004174 37 1 0.000000305 0.000001056 -0.000005263 38 1 0.000000095 0.000001906 0.000002157 39 1 0.000000328 0.000003817 0.000000070 40 1 -0.000000042 -0.000001810 -0.000002851 41 1 0.000000450 0.000004694 -0.000000831 42 1 -0.000000472 -0.000004013 0.000002633 43 1 -0.000000398 -0.000004953 -0.000001070 44 1 -0.000000169 0.000001206 0.000006758 45 1 -0.000000290 -0.000003437 0.000000020 46 1 0.000000256 0.000002672 -0.000000210 47 1 -0.000000158 -0.000001698 0.000001186 48 1 0.000000371 0.000004437 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000032 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00329 0.00510 0.00556 Eigenvalues --- 0.00721 0.00988 0.01356 0.01388 0.01520 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02418 0.02471 0.02817 0.03696 0.03884 Eigenvalues --- 0.04850 0.04996 0.05159 0.05459 0.05628 Eigenvalues --- 0.05672 0.05917 0.06618 0.06679 0.06987 Eigenvalues --- 0.07692 0.08158 0.08376 0.09244 0.12793 Eigenvalues --- 0.14374 0.15304 0.15800 0.15973 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16013 0.16031 Eigenvalues --- 0.16044 0.16069 0.16096 0.16373 0.17318 Eigenvalues --- 0.17919 0.19079 0.19303 0.21025 0.22029 Eigenvalues --- 0.22470 0.22854 0.23172 0.23703 0.23833 Eigenvalues --- 0.24178 0.24447 0.24712 0.24856 0.24973 Eigenvalues --- 0.25102 0.25440 0.26045 0.26334 0.27343 Eigenvalues --- 0.27636 0.28826 0.29273 0.30478 0.31541 Eigenvalues --- 0.32178 0.32729 0.33221 0.33739 0.34436 Eigenvalues --- 0.34481 0.34548 0.34608 0.34874 0.35314 Eigenvalues --- 0.35370 0.35380 0.35405 0.35533 0.35629 Eigenvalues --- 0.35714 0.35758 0.35845 0.36053 0.36158 Eigenvalues --- 0.36808 0.40220 0.41640 0.42352 0.42578 Eigenvalues --- 0.42940 0.43389 0.44852 0.45365 0.45989 Eigenvalues --- 0.46500 0.46690 0.46958 0.47248 0.47434 Eigenvalues --- 0.47999 0.48104 0.48451 0.50199 0.51313 Eigenvalues --- 0.52235 0.53041 0.54455 0.55172 0.59230 Eigenvalues --- 0.62529 0.64940 1.22068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.09807841D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42214987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.183406D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992666 -1.521982 4 8 0 -0.807761 0.398529 -1.194514 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586767 -1.735845 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068676 3.618147 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116864 -1.500657 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343099 -3.381672 -0.694408 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784169 1.870327 2.347763 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189264 4.403716 -0.904963 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254121 -0.529261 -1.559049 47 1 0 7.242932 -0.013657 1.340673 48 1 0 5.451398 0.004608 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340300 2.859829 1.361122 8 N 6.986773 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822812 9.619385 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058495 6.174875 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110697 5.013458 7.062875 28 C 6.062620 10.025124 13.530508 7.443752 8.886003 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503881 7.326111 9.099925 31 C 8.182347 11.784566 14.765718 8.563969 10.370423 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993184 5.760225 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917486 7.887811 46 H 4.928049 7.580805 10.212504 4.182411 6.530084 47 H 6.755821 10.860542 14.509653 8.450486 9.722042 48 H 7.127429 10.038848 12.483711 6.421641 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328953 4.134773 11.886607 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819293 4.602645 4.890933 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395714 5.194960 4.979746 14.531268 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069051 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036438 4.123124 9.902051 1.933723 39 H 5.242483 3.558757 4.831007 11.546996 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995555 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604400 4.910119 45 H 4.100916 8.244681 9.945070 5.638848 7.038272 46 H 2.461208 6.384405 8.546422 5.654465 5.008883 47 H 5.844826 9.812650 11.704493 3.497562 8.886342 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355722 7.865975 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333403 4.472187 3.733568 47 H 8.292700 8.715861 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741019 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567562 4.128006 7.414803 5.156950 4.759501 26 C 9.124059 9.107344 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772431 11.691627 11.500088 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572934 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620372 7.162571 3.951298 5.120880 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448909 4.657662 8.147963 5.913762 5.172894 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043941 47 H 11.248156 11.131651 4.647485 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803430 1.404076 8.288679 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578553 4.954243 11.045010 2.426765 9.313704 30 C 10.390703 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464016 4.230153 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893321 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867000 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739830 5.586819 5.063217 5.681226 3.226183 39 H 4.610774 7.203548 3.373312 7.386088 4.187152 40 H 4.582141 8.530578 2.162912 10.014827 5.867917 41 H 5.564915 9.384276 2.144977 9.807315 5.253716 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764047 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474314 46 H 7.865907 4.051424 8.926238 2.148217 7.687788 47 H 10.908156 5.048811 13.172238 3.409707 11.036669 48 H 10.015836 5.899597 11.226528 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981249 6.634796 8.246190 7.954533 8.686309 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928008 5.496708 7.831927 6.593304 7.692804 39 H 8.741985 7.057266 9.649950 8.147046 9.392514 40 H 11.161263 10.312500 12.409279 11.648635 12.641716 41 H 11.164351 9.507800 12.112844 10.597625 11.862491 42 H 9.276990 8.868901 10.477780 10.117383 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765276 10.700649 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550980 4.312315 4.500840 4.652593 3.455863 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567304 6.204106 5.484945 42 H 12.187947 4.674234 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190721 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887713 6.744692 46 H 4.593653 5.575169 4.868593 6.223843 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268854 4.181594 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555454 6.653479 45 H 8.034872 6.819067 7.355567 9.204818 11.167887 46 H 5.409835 4.671600 4.716085 6.090211 9.581979 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740745 6.969865 6.781618 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571460 9.171470 2.215260 10.154327 0.000000 46 H 8.520656 8.399924 4.799604 8.141210 4.297877 47 H 13.147745 11.232123 4.669340 11.549319 2.454356 48 H 10.575814 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680099301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3344 2930. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004125 -0.000001960 2 9 -0.000000217 -0.000002984 -0.000002051 3 9 0.000000201 0.000001939 -0.000002408 4 8 0.000000130 0.000001793 0.000000692 5 7 -0.000000394 -0.000001539 0.000003181 6 7 0.000000313 -0.000000182 -0.000001194 7 7 -0.000000169 0.000000150 0.000004398 8 7 -0.000000365 -0.000001663 0.000005123 9 7 0.000000223 0.000003316 0.000002342 10 6 -0.000000055 0.000000042 -0.000000280 11 6 -0.000000047 -0.000000479 -0.000002408 12 6 -0.000000247 -0.000001814 0.000001311 13 6 0.000000016 0.000000503 -0.000000866 14 6 0.000000276 0.000001461 -0.000003785 15 6 -0.000000138 -0.000001409 -0.000001780 16 6 0.000000048 -0.000000972 -0.000001734 17 6 0.000000359 0.000002588 -0.000000441 18 6 -0.000000011 -0.000001487 -0.000000903 19 6 0.000000100 -0.000000566 -0.000002163 20 6 0.000000324 0.000003117 -0.000001132 21 6 -0.000000221 -0.000002688 0.000003435 22 6 -0.000000233 -0.000003626 -0.000001385 23 6 0.000000214 0.000001491 -0.000001837 24 6 -0.000000099 -0.000000509 -0.000000215 25 6 -0.000000217 0.000000129 0.000005421 26 6 -0.000000461 -0.000001772 0.000000151 27 6 0.000000154 0.000001706 0.000000341 28 6 -0.000000080 -0.000000773 0.000001136 29 6 -0.000000042 0.000002672 0.000000648 30 6 -0.000000003 0.000001470 0.000001065 31 6 0.000000368 0.000002527 0.000001724 32 1 -0.000000010 -0.000001736 -0.000003164 33 1 -0.000000230 -0.000001980 0.000001966 34 1 -0.000000305 -0.000003367 0.000000505 35 1 0.000000369 0.000002734 -0.000002976 36 1 0.000000363 0.000002092 -0.000004166 37 1 0.000000313 0.000001046 -0.000005260 38 1 0.000000081 0.000001905 0.000002153 39 1 0.000000332 0.000003826 0.000000057 40 1 -0.000000054 -0.000001809 -0.000002860 41 1 0.000000437 0.000004696 -0.000000854 42 1 -0.000000449 -0.000003992 0.000002585 43 1 -0.000000436 -0.000004955 -0.000001091 44 1 -0.000000173 0.000001220 0.000006751 45 1 -0.000000254 -0.000003420 0.000000005 46 1 0.000000305 0.000002674 -0.000000208 47 1 -0.000000120 -0.000001686 0.000001191 48 1 0.000000401 0.000004437 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000045 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 Trust test= 0.00D+00 RLast= 7.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00141 0.00217 0.00325 0.00510 0.00558 Eigenvalues --- 0.00721 0.00988 0.01355 0.01389 0.01520 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02418 0.02471 0.02817 0.03698 0.03886 Eigenvalues --- 0.04858 0.04994 0.05169 0.05456 0.05628 Eigenvalues --- 0.05672 0.05916 0.06612 0.06683 0.06987 Eigenvalues --- 0.07688 0.08156 0.08380 0.09244 0.12794 Eigenvalues --- 0.14379 0.15297 0.15789 0.15973 0.16000 Eigenvalues --- 0.16001 0.16007 0.16011 0.16013 0.16034 Eigenvalues --- 0.16047 0.16067 0.16098 0.16369 0.17318 Eigenvalues --- 0.17925 0.19090 0.19306 0.21041 0.22030 Eigenvalues --- 0.22480 0.22839 0.23164 0.23700 0.23834 Eigenvalues --- 0.24180 0.24450 0.24716 0.24853 0.24973 Eigenvalues --- 0.25102 0.25440 0.26048 0.26333 0.27347 Eigenvalues --- 0.27627 0.28822 0.29250 0.30477 0.31533 Eigenvalues --- 0.32178 0.32739 0.33234 0.33739 0.34434 Eigenvalues --- 0.34482 0.34548 0.34608 0.34874 0.35312 Eigenvalues --- 0.35371 0.35382 0.35404 0.35534 0.35635 Eigenvalues --- 0.35716 0.35771 0.35846 0.36055 0.36146 Eigenvalues --- 0.36815 0.40239 0.41613 0.42339 0.42478 Eigenvalues --- 0.43053 0.43475 0.44922 0.45362 0.45974 Eigenvalues --- 0.46503 0.46687 0.46955 0.47212 0.47438 Eigenvalues --- 0.48000 0.48109 0.48446 0.50188 0.51331 Eigenvalues --- 0.52272 0.53043 0.54465 0.55216 0.59266 Eigenvalues --- 0.62458 0.65007 1.22078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.27393302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41303735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 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-0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.982424D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455632 2.590378 2 9 0 -3.561664 -1.047578 1.718911 3 9 0 -6.947798 -0.992666 -1.521980 4 8 0 -0.807762 0.398529 -1.194516 5 7 0 -2.257174 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196054 7 7 0 -2.030862 2.790812 -0.214904 8 7 0 -3.938694 3.410093 0.846414 9 7 0 8.794538 0.586765 -1.735841 10 6 0 -1.523915 -0.145690 -0.105722 11 6 0 -0.842179 -1.500839 0.250641 12 6 0 -1.428437 0.829435 1.090156 13 6 0 -2.985916 -0.386745 -0.484978 14 6 0 -0.760109 -2.410686 -0.970285 15 6 0 0.517465 -1.308913 0.858051 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439295 -0.162856 -1.786856 18 6 0 2.690350 -0.894904 1.029994 19 6 0 -5.271853 -1.035238 0.121280 20 6 0 -4.765946 -0.361747 -2.155278 21 6 0 -3.400443 2.371651 1.469807 22 6 0 2.418388 -1.093081 2.364939 23 6 0 -5.660450 -0.795985 -1.188868 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172200 26 6 0 5.138366 -0.425955 1.262440 27 6 0 4.132252 -0.415494 -0.932904 28 6 0 6.369732 -0.127325 0.707195 29 6 0 5.359256 -0.116872 -1.500657 30 6 0 6.491204 0.029706 -0.683631 31 6 0 7.755723 0.335791 -1.260860 32 1 0 -1.480742 -1.969851 1.007712 33 1 0 -0.388569 1.150085 1.200257 34 1 0 -1.755642 0.368897 2.023097 35 1 0 -0.120340 -1.965569 -1.733717 36 1 0 -1.752279 -2.572952 -1.399092 37 1 0 -0.343100 -3.381671 -0.694413 38 1 0 -1.067928 1.334590 -1.263363 39 1 0 -2.718024 0.172070 -2.524618 40 1 0 -5.975989 -1.370744 0.872267 41 1 0 -5.105994 -0.185770 -3.169055 42 1 0 -3.784164 1.870326 2.347767 43 1 0 3.092610 -1.056657 3.208754 44 1 0 -3.189266 4.403718 -0.904957 45 1 0 5.064144 -0.542760 2.339075 46 1 0 3.254125 -0.529273 -1.559051 47 1 0 7.242929 -0.013644 1.340677 48 1 0 5.451403 0.004594 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429632 0.000000 3 F 8.750410 4.687461 0.000000 4 O 4.497563 4.261837 6.304181 0.000000 5 N 4.899495 3.419832 6.053675 2.984278 0.000000 6 N 2.573561 5.382526 8.719664 3.123541 4.945223 7 N 5.805429 4.562480 6.340301 2.859831 1.361122 8 N 6.986770 4.557875 5.835091 4.799755 2.196674 9 N 9.349131 12.933759 15.822815 9.619388 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378010 2.386894 3.823055 12 C 3.503002 2.910184 6.372335 2.406376 1.448869 13 C 4.964735 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115647 6.372021 2.818553 5.004337 15 C 1.755668 4.177161 7.841857 2.980708 4.315827 16 C 5.210505 1.356998 3.592781 3.735890 3.312958 17 C 6.203538 3.617748 3.615015 2.755174 3.620152 18 C 2.543036 6.291709 9.970759 4.342604 5.732920 19 C 6.533208 2.340368 2.347532 4.869817 4.340261 20 C 7.367365 4.114607 2.357881 4.143465 4.581704 21 C 5.764655 3.432079 5.731766 4.208779 1.345629 22 C 1.710343 6.015018 10.141186 5.030176 5.800980 23 C 7.481181 3.594909 1.344215 4.997546 4.858939 24 C 3.975540 7.679556 11.131352 5.174383 6.776869 25 C 6.931853 5.058491 6.174877 4.064826 2.089907 26 C 4.687708 8.734146 12.415696 6.486358 7.792297 27 C 4.985254 8.162598 11.110700 5.013464 7.062879 28 C 6.062620 10.025122 13.530508 7.443753 8.885999 29 C 6.297770 9.529672 12.338195 6.196085 8.251323 30 C 6.763654 10.391964 13.503883 7.326114 9.099924 31 C 8.182347 11.784566 14.765721 8.563972 10.370424 32 H 2.792844 2.384666 6.102699 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160723 2.315307 6.432722 3.354458 2.058554 35 H 4.442599 4.960449 6.899678 2.520366 5.199145 36 H 4.846319 3.914407 5.431926 3.124686 5.125771 37 H 3.964988 4.650944 7.072076 3.841344 5.918626 38 H 5.097644 4.559320 6.328971 0.973980 2.528266 39 H 6.397222 4.495198 4.500321 2.338707 3.878974 40 H 6.954287 2.578799 2.611470 5.840590 5.016958 41 H 8.319804 5.198064 2.599266 4.766026 5.400992 42 H 5.638275 2.993180 5.760229 4.855196 2.130670 43 H 2.443859 6.819023 11.099267 6.059642 6.589883 44 H 7.884372 6.061352 6.605168 4.668720 3.130922 45 H 4.404922 8.662795 12.625249 6.917484 7.887801 46 H 4.928049 7.580808 10.212509 4.182419 6.530093 47 H 6.755821 10.860539 14.509652 8.450486 9.722035 48 H 7.127429 10.038851 12.483717 6.421648 8.674013 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151698 13.295654 0.000000 10 C 3.259666 2.981939 4.402421 10.472070 0.000000 11 C 2.489919 4.477496 5.836147 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609164 1.545997 13 C 4.680554 3.328954 4.134775 11.886609 1.529507 14 C 2.976544 5.407494 6.876428 10.043010 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539524 16 C 5.548921 4.139328 4.254443 12.994400 2.566520 17 C 5.484113 3.630271 4.466483 12.256884 2.548566 18 C 1.377986 6.117526 7.906385 6.863402 4.428454 19 C 6.873155 5.025505 4.697244 14.280867 3.858739 20 C 6.819294 4.602647 4.890938 13.600085 3.841631 21 C 6.177424 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937064 7.764893 4.747996 23 C 7.395714 5.194961 4.979750 14.531271 4.325160 24 C 2.452716 6.938485 8.890799 5.399653 5.567641 25 C 6.594112 1.327919 1.355652 12.343829 4.069052 26 C 3.742677 7.995496 9.863131 4.835586 6.807084 27 C 2.837543 6.984261 9.107209 4.835922 5.722696 28 C 4.879112 8.940681 10.899374 3.515399 7.935417 29 C 4.222035 8.044976 10.217636 3.514481 7.023156 30 C 5.079138 8.970453 11.070268 2.592838 8.037840 31 C 6.469269 10.143885 12.274010 1.169500 9.363645 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112782 2.718785 4.223296 9.657507 2.161856 34 H 4.067213 3.309088 3.924177 11.201936 2.202354 35 H 2.752223 5.346031 7.080582 9.273050 2.816442 36 H 4.023679 5.499988 6.754223 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016460 3.494632 38 H 3.848574 2.036441 4.123126 9.902056 1.933723 39 H 5.242484 3.558761 4.831013 11.547000 2.716234 40 H 7.614924 5.836481 5.196888 15.126220 4.719977 41 H 7.550326 5.200335 5.515144 13.995560 4.713481 42 H 6.480815 3.238617 2.156113 13.287104 3.897775 43 H 3.361953 7.264600 8.658622 7.724108 5.755685 44 H 7.321814 2.102270 2.148542 12.604406 4.910120 45 H 4.100916 8.244673 9.945058 5.638848 7.038268 46 H 2.461207 6.384418 8.546432 5.654465 5.008889 47 H 5.844826 9.812645 11.704484 3.497563 8.886341 48 H 4.853919 8.325652 10.558226 3.495619 7.400950 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501471 2.900507 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820735 4.502997 17 C 3.561827 3.647655 1.396626 3.591318 4.895400 18 C 3.667875 4.465576 5.896894 4.266659 2.218647 19 C 4.455955 4.380363 2.452265 4.841406 5.842426 20 C 4.741511 4.805280 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406136 5.982989 5.410250 22 C 3.907405 4.485443 6.150401 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164143 6.528370 24 C 4.932483 5.641995 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504865 6.180434 26 C 6.160034 6.687943 8.310172 6.611824 4.721850 27 C 5.227209 6.046808 7.132306 5.283690 4.131877 28 C 7.355722 7.865971 9.434868 7.672178 5.972264 29 C 6.590918 7.326703 8.411084 6.556638 5.516104 30 C 7.549433 8.155158 9.488346 7.656319 6.313021 31 C 8.920861 9.493143 10.793835 8.952484 7.719276 32 H 1.095852 2.800988 2.645731 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642853 34 H 2.733483 1.090659 2.893960 4.204462 3.056042 35 H 2.162105 4.182991 3.501936 1.090991 2.748682 36 H 2.167793 4.228175 2.671510 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741922 39 H 3.744260 3.893810 2.131707 3.594441 4.909598 40 H 5.172945 5.056530 3.427959 5.628667 6.493765 41 H 5.621730 5.718036 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708909 6.203341 5.552552 43 H 4.942701 5.337196 7.144292 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234720 7.034360 45 H 6.337517 6.752505 8.532472 6.954347 4.842800 46 H 4.582426 5.548943 6.333408 4.472184 3.733568 47 H 8.292701 8.715855 10.397186 8.668042 6.866040 48 H 7.061069 7.838659 8.701087 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015119 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126873 6.925430 4.114316 4.741023 22 C 6.649687 7.239832 1.376705 8.011065 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779548 1.463872 9.287801 9.147640 25 C 4.567561 4.128010 7.414803 5.156949 4.759506 26 C 9.124056 9.107343 2.503342 10.490287 10.477610 27 C 8.196844 7.623739 2.482314 9.483279 8.981927 28 C 10.336197 10.121194 3.772430 11.691626 11.500088 29 C 9.524194 8.803325 3.759333 10.793265 10.149296 30 C 10.525039 9.993448 4.270586 11.838560 11.359683 31 C 11.874156 11.218457 5.693911 13.172236 12.572937 32 H 2.772185 3.861446 4.307438 4.003971 4.835604 33 H 4.134300 4.466943 3.700096 5.457682 5.718975 34 H 2.952152 4.199189 4.727610 4.237009 5.201402 35 H 4.537552 3.777309 4.084654 5.553793 4.932708 36 H 3.347202 2.967313 5.334160 4.130798 3.813585 37 H 4.554960 4.597894 4.284788 5.519394 5.551183 38 H 3.973644 2.853029 4.935057 5.020589 4.165142 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308337 4.620375 7.162567 3.951299 5.120884 43 H 7.562878 8.271686 2.221480 8.916120 9.540054 44 H 5.448908 4.657666 8.147964 5.913762 5.172899 45 H 9.206969 9.459182 2.733605 10.582722 10.810303 46 H 7.470495 6.707312 2.674824 8.704701 8.043947 47 H 11.248154 11.131650 4.647484 12.615481 12.512232 48 H 9.896000 8.927118 4.628948 11.105783 10.232518 21 22 23 24 25 21 C 0.000000 22 C 6.831136 0.000000 23 C 4.712759 8.830935 0.000000 24 C 8.029084 2.531774 9.800466 0.000000 25 C 2.088064 7.664244 5.218762 8.242294 0.000000 26 C 8.987817 3.009791 11.079722 1.404608 9.261129 27 C 8.383477 3.777860 9.803433 1.404076 8.288686 28 C 10.113495 4.392485 12.197026 2.426404 10.192422 29 C 9.578556 4.954243 11.045013 2.426765 9.313712 30 C 10.390702 5.209823 12.190148 2.806816 10.223982 31 C 11.664532 6.608725 13.464019 4.230154 11.363392 32 H 4.769426 4.220664 4.865478 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773151 3.893321 34 H 2.650004 4.435849 5.188564 6.038408 4.135338 35 H 6.311348 4.899526 5.688374 4.867001 6.504531 36 H 5.949464 5.809682 4.298325 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295420 7.529870 38 H 3.739831 5.586820 5.063216 5.681229 3.226185 39 H 4.610779 7.203547 3.373312 7.386089 4.187158 40 H 4.582140 8.530576 2.162912 10.014826 5.867915 41 H 5.564921 9.384275 2.144977 9.807316 5.253722 42 H 1.081380 6.874135 4.810140 8.374902 3.149133 43 H 7.545659 1.080707 9.799137 2.937994 8.440740 44 H 3.132634 8.506045 5.764049 8.849789 1.081015 45 H 8.994368 2.702508 11.292804 2.164357 9.474304 46 H 7.865915 4.051424 8.926243 2.148217 7.687801 47 H 10.908147 5.048811 13.172237 3.409708 11.036662 48 H 10.015843 5.899597 11.226533 3.410439 9.561490 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801550 6.139033 8.069397 7.517381 8.391114 33 H 5.747589 5.238247 6.895616 6.475925 7.220496 34 H 6.981241 6.634795 8.246183 7.954532 8.686305 35 H 6.245106 4.596583 7.173439 5.787743 6.985436 36 H 7.692485 6.284876 8.739829 7.524399 8.674141 37 H 6.527786 5.374370 7.590612 6.620106 7.638410 38 H 6.928007 5.496715 7.831928 6.593311 7.692808 39 H 8.741985 7.057270 9.649951 8.147050 9.392517 40 H 11.161261 10.312502 12.409278 11.648637 12.641716 41 H 11.164351 9.507804 12.112845 10.597630 11.862494 42 H 9.276981 8.868902 10.477772 10.117384 10.870163 43 H 2.893275 4.318018 4.226227 5.310314 5.280274 44 H 9.867766 8.765285 10.700647 9.688541 10.625087 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399632 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311180 0.000000 34 H 10.062382 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288058 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512855 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.880002 4.030822 2.562224 3.493756 3.465574 39 H 10.550984 4.312313 4.500840 4.652594 3.455862 40 H 14.000801 4.537017 6.138519 4.707663 6.436893 41 H 13.012955 5.811263 6.567304 6.204108 5.484945 42 H 12.187944 4.674234 3.655899 2.544524 6.692996 43 H 6.607646 5.156943 4.585016 5.190716 5.964662 44 H 11.681930 6.870206 4.781418 5.187345 7.118494 45 H 4.579955 6.829689 5.821917 6.887702 6.744694 46 H 4.593653 5.575168 4.868597 6.223846 3.671575 47 H 2.674520 8.946510 7.720993 9.032514 8.214599 48 H 2.673212 8.049073 7.047594 8.556577 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969338 4.805434 0.000000 39 H 3.120034 4.649622 2.380133 0.000000 40 H 4.944098 6.182860 5.997400 4.953125 0.000000 41 H 4.480938 6.246823 4.716898 2.499150 4.300388 42 H 6.157128 6.977052 4.550298 5.268858 4.181594 43 H 6.855972 5.696008 6.559571 8.254986 9.370022 44 H 7.140240 8.292000 3.748076 4.555461 6.653477 45 H 8.034874 6.819072 7.355564 9.204816 11.167884 46 H 5.409833 4.671594 4.716096 6.090218 9.581982 47 H 9.745263 8.545936 8.813007 10.686232 13.296650 48 H 7.740743 6.969861 6.781628 8.171297 12.014958 41 42 43 44 45 41 H 0.000000 42 H 6.034077 0.000000 43 H 10.423627 7.523200 0.000000 44 H 5.464740 4.165596 9.284410 0.000000 45 H 11.571458 9.171457 2.215260 10.154318 0.000000 46 H 8.520663 8.399930 4.799603 8.141224 4.297877 47 H 13.147745 11.232112 4.669340 11.549314 2.454356 48 H 10.575821 10.630544 6.335601 9.838795 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679593426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2289 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 621. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000004101 -0.000002131 2 9 -0.000000144 -0.000003034 -0.000001921 3 9 0.000000356 0.000001961 -0.000002355 4 8 0.000000152 0.000001851 0.000000690 5 7 -0.000000067 -0.000001618 0.000002929 6 7 -0.000000383 -0.000000337 -0.000001233 7 7 -0.000000180 0.000000232 0.000004270 8 7 -0.000000345 -0.000001563 0.000004975 9 7 0.000000110 0.000003282 0.000002400 10 6 0.000000112 0.000000013 -0.000000208 11 6 0.000000178 -0.000000496 -0.000002247 12 6 -0.000000186 -0.000001902 0.000001280 13 6 0.000000177 0.000000616 -0.000000889 14 6 0.000000303 0.000001479 -0.000003764 15 6 0.000000090 -0.000001302 -0.000001975 16 6 -0.000000117 -0.000001004 -0.000001594 17 6 0.000000106 0.000002613 -0.000000738 18 6 -0.000000267 -0.000001524 -0.000000848 19 6 -0.000000051 -0.000000566 -0.000002297 20 6 0.000000293 0.000003071 -0.000000986 21 6 -0.000000522 -0.000002515 0.000003504 22 6 -0.000000301 -0.000003691 -0.000000976 23 6 0.000000233 0.000001522 -0.000001977 24 6 0.000000078 -0.000000486 -0.000000125 25 6 -0.000000221 -0.000000052 0.000005638 26 6 0.000000225 -0.000001635 0.000000254 27 6 0.000000151 0.000001745 -0.000000175 28 6 -0.000000137 -0.000000733 0.000000637 29 6 0.000000479 0.000002751 0.000000837 30 6 0.000000120 0.000001472 0.000001274 31 6 -0.000000004 0.000002451 0.000001867 32 1 -0.000000044 -0.000001742 -0.000003176 33 1 -0.000000289 -0.000001972 0.000001946 34 1 -0.000000337 -0.000003389 0.000000549 35 1 0.000000352 0.000002720 -0.000002969 36 1 0.000000336 0.000002083 -0.000004186 37 1 0.000000295 0.000001069 -0.000005273 38 1 0.000000083 0.000001937 0.000002163 39 1 0.000000342 0.000003816 0.000000088 40 1 -0.000000032 -0.000001811 -0.000002840 41 1 0.000000466 0.000004692 -0.000000806 42 1 -0.000000498 -0.000004060 0.000002710 43 1 -0.000000341 -0.000004946 -0.000001037 44 1 -0.000000163 0.000001193 0.000006767 45 1 -0.000000349 -0.000003454 0.000000060 46 1 0.000000169 0.000002659 -0.000000220 47 1 -0.000000292 -0.000001720 0.000001131 48 1 0.000000320 0.000004424 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000060 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00330 0.00510 0.00555 Eigenvalues --- 0.00720 0.00988 0.01355 0.01389 0.01520 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02418 0.02471 0.02819 0.03691 0.03882 Eigenvalues --- 0.04850 0.04999 0.05160 0.05460 0.05628 Eigenvalues --- 0.05672 0.05918 0.06615 0.06685 0.06993 Eigenvalues --- 0.07695 0.08162 0.08375 0.09243 0.12790 Eigenvalues --- 0.14362 0.15299 0.15802 0.15973 0.16000 Eigenvalues --- 0.16002 0.16007 0.16011 0.16013 0.16034 Eigenvalues --- 0.16047 0.16069 0.16098 0.16371 0.17325 Eigenvalues --- 0.17919 0.19074 0.19308 0.21002 0.22029 Eigenvalues --- 0.22463 0.22841 0.23173 0.23705 0.23828 Eigenvalues --- 0.24177 0.24453 0.24717 0.24857 0.24973 Eigenvalues --- 0.25103 0.25443 0.26050 0.26340 0.27344 Eigenvalues --- 0.27646 0.28835 0.29300 0.30483 0.31547 Eigenvalues --- 0.32193 0.32749 0.33185 0.33757 0.34437 Eigenvalues --- 0.34485 0.34549 0.34608 0.34873 0.35310 Eigenvalues --- 0.35372 0.35379 0.35406 0.35534 0.35635 Eigenvalues --- 0.35722 0.35767 0.35866 0.36057 0.36175 Eigenvalues --- 0.36796 0.40243 0.41687 0.42369 0.42639 Eigenvalues --- 0.42975 0.43340 0.44840 0.45368 0.45980 Eigenvalues --- 0.46528 0.46696 0.46960 0.47291 0.47425 Eigenvalues --- 0.48008 0.48112 0.48452 0.50119 0.51313 Eigenvalues --- 0.52220 0.53045 0.54451 0.55150 0.59208 Eigenvalues --- 0.62530 0.65031 1.22117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.17810095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42442437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 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-0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.731904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047583 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807759 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120341 -1.965571 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067924 1.334590 -1.263358 39 1 0 -2.718020 0.172073 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185766 -3.169056 42 1 0 -3.784171 1.870328 2.347761 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945224 7 N 5.805429 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557882 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432085 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131350 5.174379 6.776871 25 C 6.931855 5.058497 6.174874 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886005 29 C 6.297770 9.529671 12.338189 6.196078 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638284 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605166 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212501 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450485 9.722044 48 H 7.127429 10.038848 12.483708 6.421638 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328953 4.134773 11.886605 1.529507 14 C 2.976543 5.407493 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697245 14.280864 3.858739 20 C 6.819293 4.602644 4.890931 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194960 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924178 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242482 3.558756 4.831005 11.546992 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550324 5.200330 5.515134 13.995551 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910119 45 H 4.100917 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292701 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741017 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287801 9.147638 25 C 4.567563 4.128005 7.414803 5.156951 4.759500 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359678 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777307 4.084653 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657661 8.147963 5.913763 5.172893 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218760 8.242293 0.000000 26 C 8.987827 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803428 1.404076 8.288677 28 C 10.113504 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386086 4.187150 40 H 4.582142 8.530580 2.162912 10.014827 5.867918 41 H 5.564913 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764047 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474315 46 H 7.865906 4.051424 8.926235 2.148217 7.687785 47 H 10.908159 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226525 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220500 34 H 6.981252 6.634798 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928006 5.496705 7.831925 6.593302 7.692802 39 H 8.741983 7.057263 9.649948 8.147042 9.392511 40 H 11.161265 10.312499 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276994 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312317 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811267 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870206 4.781418 5.187346 7.118491 45 H 4.579954 6.829689 5.821928 6.887717 6.744691 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721003 9.032526 8.214596 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140238 8.291998 3.748073 4.555452 6.653481 45 H 8.034871 6.819066 7.355566 9.204817 11.167890 46 H 5.409835 4.671601 4.716082 6.090208 9.581978 47 H 9.745260 8.545931 8.813007 10.686230 13.296654 48 H 7.740745 6.969866 6.781615 8.171287 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464732 4.165596 9.284411 0.000000 45 H 11.571460 9.171475 2.215261 10.154328 0.000000 46 H 8.520653 8.399924 4.799604 8.141206 4.297877 47 H 13.147743 11.232127 4.669340 11.549319 2.454356 48 H 10.575810 10.630540 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679922259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2986 2580. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000004116 -0.000002133 2 9 -0.000000171 -0.000003008 -0.000001894 3 9 0.000000336 0.000001955 -0.000002363 4 8 0.000000089 0.000001765 0.000000708 5 7 -0.000000098 -0.000001510 0.000002852 6 7 -0.000000264 -0.000000287 -0.000001288 7 7 -0.000000290 0.000000231 0.000004457 8 7 -0.000000390 -0.000001523 0.000004955 9 7 0.000000048 0.000003275 0.000002427 10 6 0.000000085 0.000000038 -0.000000253 11 6 0.000000166 -0.000000474 -0.000002261 12 6 -0.000000200 -0.000001898 0.000001335 13 6 0.000000184 0.000000566 -0.000000896 14 6 0.000000286 0.000001478 -0.000003753 15 6 -0.000000010 -0.000001347 -0.000001864 16 6 -0.000000076 -0.000001000 -0.000001735 17 6 0.000000160 0.000002597 -0.000000661 18 6 -0.000000098 -0.000001535 -0.000000795 19 6 -0.000000044 -0.000000570 -0.000002278 20 6 0.000000330 0.000003085 -0.000000993 21 6 -0.000000422 -0.000002627 0.000003610 22 6 -0.000000362 -0.000003657 -0.000001073 23 6 0.000000195 0.000001511 -0.000001912 24 6 -0.000000008 -0.000000491 -0.000000171 25 6 -0.000000123 -0.000000040 0.000005522 26 6 0.000000127 -0.000001679 0.000000337 27 6 0.000000129 0.000001752 -0.000000134 28 6 -0.000000107 -0.000000732 0.000000619 29 6 0.000000419 0.000002755 0.000000821 30 6 0.000000018 0.000001453 0.000001296 31 6 0.000000251 0.000002498 0.000001739 32 1 -0.000000023 -0.000001718 -0.000003213 33 1 -0.000000277 -0.000001961 0.000001969 34 1 -0.000000325 -0.000003354 0.000000501 35 1 0.000000354 0.000002717 -0.000002978 36 1 0.000000342 0.000002079 -0.000004184 37 1 0.000000303 0.000001053 -0.000005278 38 1 0.000000066 0.000001920 0.000002163 39 1 0.000000348 0.000003823 0.000000084 40 1 -0.000000032 -0.000001808 -0.000002842 41 1 0.000000460 0.000004696 -0.000000828 42 1 -0.000000477 -0.000004066 0.000002678 43 1 -0.000000356 -0.000004945 -0.000001056 44 1 -0.000000176 0.000001201 0.000006764 45 1 -0.000000364 -0.000003446 0.000000055 46 1 0.000000188 0.000002646 -0.000000199 47 1 -0.000000254 -0.000001711 0.000001181 48 1 0.000000316 0.000004415 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000043 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 1.59D-11 DEPred=-1.73D-12 R=-9.19D+00 Trust test=-9.19D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00553 Eigenvalues --- 0.00721 0.00988 0.01356 0.01389 0.01520 Eigenvalues --- 0.01645 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02419 0.02471 0.02818 0.03697 0.03882 Eigenvalues --- 0.04850 0.05006 0.05164 0.05459 0.05628 Eigenvalues --- 0.05672 0.05918 0.06609 0.06689 0.07000 Eigenvalues --- 0.07696 0.08173 0.08370 0.09246 0.12794 Eigenvalues --- 0.14359 0.15312 0.15805 0.15973 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16035 Eigenvalues --- 0.16044 0.16072 0.16101 0.16380 0.17327 Eigenvalues --- 0.17927 0.19076 0.19313 0.20998 0.22028 Eigenvalues --- 0.22457 0.22856 0.23168 0.23696 0.23822 Eigenvalues --- 0.24174 0.24457 0.24711 0.24867 0.24972 Eigenvalues --- 0.25107 0.25442 0.26044 0.26338 0.27346 Eigenvalues --- 0.27645 0.28841 0.29278 0.30481 0.31579 Eigenvalues --- 0.32189 0.32719 0.33180 0.33760 0.34441 Eigenvalues --- 0.34488 0.34549 0.34608 0.34874 0.35305 Eigenvalues --- 0.35372 0.35377 0.35407 0.35534 0.35631 Eigenvalues --- 0.35719 0.35755 0.35864 0.36059 0.36190 Eigenvalues --- 0.36808 0.40280 0.41741 0.42373 0.42666 Eigenvalues --- 0.42914 0.43328 0.44772 0.45373 0.45988 Eigenvalues --- 0.46523 0.46699 0.46966 0.47352 0.47429 Eigenvalues --- 0.48014 0.48097 0.48446 0.50089 0.51232 Eigenvalues --- 0.52202 0.53045 0.54449 0.55141 0.59232 Eigenvalues --- 0.62591 0.65167 1.22202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.10683866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42475702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.139970D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590384 2 9 0 -3.561669 -1.047581 1.718909 3 9 0 -6.947794 -0.992665 -1.521991 4 8 0 -0.807758 0.398528 -1.194509 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030860 2.790811 -0.214902 8 7 0 -3.938696 3.410093 0.846407 9 7 0 8.794532 0.586768 -1.735851 10 6 0 -1.523914 -0.145691 -0.105716 11 6 0 -0.842179 -1.500840 0.250649 12 6 0 -1.428441 0.829435 1.090161 13 6 0 -2.985914 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970276 15 6 0 0.517466 -1.308913 0.858057 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439290 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029996 19 6 0 -5.271854 -1.035239 0.121273 20 6 0 -4.765940 -0.361745 -2.155282 21 6 0 -3.400448 2.371651 1.469803 22 6 0 2.418391 -1.093080 2.364942 23 6 0 -5.660446 -0.795984 -1.188875 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138370 -0.425964 1.262436 27 6 0 4.132248 -0.415486 -0.932905 28 6 0 6.369735 -0.127333 0.707188 29 6 0 5.359251 -0.116863 -1.500659 30 6 0 6.491202 0.029707 -0.683636 31 6 0 7.755719 0.335793 -1.260867 32 1 0 -1.480742 -1.969850 1.007720 33 1 0 -0.388573 1.150084 1.200266 34 1 0 -1.755650 0.368898 2.023101 35 1 0 -0.120342 -1.965572 -1.733709 36 1 0 -1.752281 -2.572955 -1.399081 37 1 0 -0.343100 -3.381673 -0.694403 38 1 0 -1.067924 1.334589 -1.263356 39 1 0 -2.718016 0.172072 -2.524616 40 1 0 -5.975992 -1.370746 0.872258 41 1 0 -5.105985 -0.185766 -3.169060 42 1 0 -3.784173 1.870327 2.347762 43 1 0 3.092614 -1.056653 3.208757 44 1 0 -3.189261 4.403717 -0.904961 45 1 0 5.064151 -0.542777 2.339071 46 1 0 3.254118 -0.529260 -1.559049 47 1 0 7.242933 -0.013659 1.340668 48 1 0 5.451394 0.004610 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750416 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719661 3.123536 4.945225 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986775 4.557880 5.835088 4.799754 2.196674 9 N 9.349131 12.933761 15.822805 9.619380 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980705 4.315828 16 C 5.210512 1.356998 3.592781 3.735890 3.312959 17 C 6.203541 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291714 9.970759 4.342598 5.732923 19 C 6.533215 2.340368 2.347532 4.869817 4.340262 20 C 7.367369 4.114607 2.357881 4.143465 4.581702 21 C 5.764662 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015026 10.141190 5.030171 5.800984 23 C 7.481187 3.594910 1.344215 4.997546 4.858938 24 C 3.975541 7.679561 11.131349 5.174378 6.776872 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687709 8.734154 12.415697 6.486355 7.792306 27 C 4.985254 8.162599 11.110692 5.013454 7.062875 28 C 6.062621 10.025129 13.530506 7.443748 8.886005 29 C 6.297771 9.529673 12.338186 6.196076 8.251319 30 C 6.763655 10.391967 13.503876 7.326107 9.099925 31 C 8.182347 11.784569 14.765713 8.563965 10.370423 32 H 2.792845 2.384665 6.102703 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960444 6.899671 2.520366 5.199144 36 H 4.846319 3.914399 5.431922 3.124690 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495199 4.500321 2.338707 3.878970 40 H 6.954296 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400989 42 H 5.638285 2.993184 5.760226 4.855195 2.130671 43 H 2.443860 6.819033 11.099273 6.059638 6.589887 44 H 7.884372 6.061356 6.605167 4.668718 3.130922 45 H 4.404923 8.662806 12.625253 6.917483 7.887814 46 H 4.928049 7.580806 10.212498 4.182406 6.530083 47 H 6.755821 10.860548 14.509652 8.450483 9.722044 48 H 7.127429 10.038850 12.483704 6.421636 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151691 13.295651 0.000000 10 C 3.259664 2.981939 4.402421 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134774 11.886603 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541864 15 C 1.301415 4.944992 6.490496 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994398 2.566520 17 C 5.484109 3.630270 4.466479 12.256874 2.548566 18 C 1.377987 6.117525 7.906388 6.863403 4.428453 19 C 6.873154 5.025507 4.697245 14.280863 3.858740 20 C 6.819290 4.602646 4.890934 13.600074 3.841631 21 C 6.177427 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937069 7.764894 4.747996 23 C 7.395712 5.194961 4.979747 14.531263 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995500 9.863140 4.835584 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879113 8.940683 10.899381 3.515398 7.935417 29 C 4.222036 8.044966 10.217630 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143879 12.274008 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816441 36 H 4.023678 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837761 10.016459 3.494632 38 H 3.848570 2.036439 4.123124 9.902047 1.933723 39 H 5.242478 3.558758 4.831008 11.546987 2.716234 40 H 7.614925 5.836484 5.196890 15.126218 4.719978 41 H 7.550321 5.200332 5.515137 13.995545 4.713481 42 H 6.480820 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244682 9.945074 5.638848 7.038272 46 H 2.461208 6.384402 8.546420 5.654465 5.008881 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853920 8.325638 10.558214 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501470 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410253 22 C 3.907405 4.485448 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687952 8.310173 6.611823 4.721851 27 C 5.227209 6.046807 7.132300 5.283691 4.131877 28 C 7.355722 7.865978 9.434867 7.672176 5.972265 29 C 6.590918 7.326704 8.411078 6.556639 5.516105 30 C 7.549432 8.155161 9.488342 7.656318 6.313022 31 C 8.920860 9.493145 10.793830 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741919 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628662 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552557 43 H 4.942701 5.337201 7.144295 5.843048 3.495828 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752518 8.532476 6.954344 4.842801 46 H 4.582425 5.548938 6.333399 4.472186 3.733568 47 H 8.292700 8.715864 10.397187 8.668040 6.866040 48 H 7.061069 7.838656 8.701078 6.854998 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015122 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126870 6.925435 4.114315 4.741019 22 C 6.649693 7.239832 1.376705 8.011071 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386595 24 C 7.941822 7.779543 1.463873 9.287802 9.147635 25 C 4.567563 4.128007 7.414803 5.156951 4.759502 26 C 9.124061 9.107341 2.503344 10.490292 10.477608 27 C 8.196841 7.623729 2.482315 9.483275 8.981917 28 C 10.336200 10.121190 3.772431 11.691628 11.500084 29 C 9.524191 8.803315 3.759334 10.793260 10.149285 30 C 10.525038 9.993440 4.270586 11.838558 11.359675 31 C 11.874154 11.218447 5.693912 13.172232 12.572926 32 H 2.772187 3.861450 4.307438 4.003974 4.835608 33 H 4.134301 4.466943 3.700101 5.457682 5.718974 34 H 2.952151 4.199187 4.727618 4.237008 5.201400 35 H 4.537546 3.777305 4.084653 5.553787 4.932703 36 H 3.347195 2.967315 5.334159 4.130792 3.813585 37 H 4.554958 4.597895 4.284786 5.519392 5.551183 38 H 3.973645 2.853028 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412961 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308337 4.620372 7.162575 3.951298 5.120880 43 H 7.562885 8.271686 2.221481 8.916128 9.540056 44 H 5.448910 4.657663 8.147962 5.913763 5.172896 45 H 9.206977 9.459183 2.733606 10.582729 10.810304 46 H 7.470489 6.707299 2.674824 8.704693 8.043934 47 H 11.248158 11.131647 4.647485 12.615484 12.512228 48 H 9.895994 8.927105 4.628949 11.105775 10.232504 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712756 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987829 3.009792 11.079723 1.404609 9.261134 27 C 8.383475 3.777861 9.803426 1.404076 8.288676 28 C 10.113505 4.392486 12.197024 2.426404 10.192425 29 C 9.578553 4.954244 11.045005 2.426765 9.313701 30 C 10.390705 5.209824 12.190143 2.806816 10.223977 31 C 11.664534 6.608725 13.464011 4.230153 11.363386 32 H 4.769426 4.220665 4.865482 5.680620 5.927855 33 H 3.261329 3.777208 6.106376 4.773157 3.893322 34 H 2.650004 4.435859 5.188562 6.038417 4.135338 35 H 6.311346 4.899525 5.688368 4.867000 6.504528 36 H 5.949461 5.809682 4.298322 6.363784 6.447316 37 H 6.865268 4.714136 5.933334 5.295419 7.529870 38 H 3.739830 5.586816 5.063216 5.681223 3.226183 39 H 4.610775 7.203545 3.373311 7.386082 4.187153 40 H 4.582141 8.530584 2.162912 10.014829 5.867918 41 H 5.564915 9.384275 2.144976 9.807310 5.253717 42 H 1.081380 6.874145 4.810136 8.374910 3.149133 43 H 7.545667 1.080707 9.799142 2.937995 8.440742 44 H 3.132634 8.506045 5.764049 8.849785 1.081015 45 H 8.994385 2.702509 11.292808 2.164357 9.474315 46 H 7.865906 4.051425 8.926232 2.148217 7.687784 47 H 10.908160 5.048812 13.172237 3.409707 11.036668 48 H 10.015835 5.899598 11.226521 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238249 6.895625 6.475927 7.220501 34 H 6.981255 6.634800 8.246196 7.954537 8.686313 35 H 6.245105 4.596583 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674140 37 H 6.527783 5.374373 7.590608 6.620108 7.638410 38 H 6.928005 5.496703 7.831923 6.593300 7.692800 39 H 8.741980 7.057258 9.649944 8.147037 9.392506 40 H 11.161267 10.312499 12.409282 11.648634 12.641716 41 H 11.164347 9.507792 12.112838 10.597616 11.862483 42 H 9.276996 8.868903 10.477785 10.117385 10.870170 43 H 2.893277 4.318020 4.226228 5.310315 5.280275 44 H 9.867769 8.765272 10.700647 9.688527 10.625079 45 H 1.085494 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311177 0.000000 34 H 10.062390 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465575 39 H 10.550972 4.312317 4.500840 4.652592 3.455859 40 H 14.000799 4.537019 6.138519 4.707662 6.436887 41 H 13.012942 5.811267 6.567304 6.204105 5.484940 42 H 12.187950 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190726 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821929 6.887719 6.744692 46 H 4.593653 5.575169 4.868595 6.223846 3.671577 47 H 2.674519 8.946511 7.721004 9.032528 8.214596 48 H 2.673212 8.049073 7.047594 8.556579 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649624 2.380132 0.000000 40 H 4.944090 6.182857 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977052 4.550297 5.268854 4.181594 43 H 6.855972 5.696008 6.559566 8.254983 9.370031 44 H 7.140240 8.292000 3.748074 4.555455 6.653480 45 H 8.034871 6.819066 7.355565 9.204814 11.167893 46 H 5.409834 4.671600 4.716080 6.090203 9.581977 47 H 9.745260 8.545931 8.813005 10.686226 13.296656 48 H 7.740745 6.969866 6.781613 8.171281 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523213 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171477 2.215261 10.154327 0.000000 46 H 8.520648 8.399924 4.799604 8.141205 4.297877 47 H 13.147739 11.232129 4.669341 11.549317 2.454356 48 H 10.575803 10.630540 6.335602 9.838774 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935696 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679156909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2170 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000004140 -0.000001869 2 9 -0.000000190 -0.000003005 -0.000002033 3 9 0.000000234 0.000001944 -0.000002398 4 8 0.000000157 0.000001861 0.000000701 5 7 -0.000000331 -0.000001581 0.000003106 6 7 0.000000355 -0.000000194 -0.000001172 7 7 -0.000000084 0.000000142 0.000004298 8 7 -0.000000294 -0.000001727 0.000005091 9 7 0.000000332 0.000003335 0.000002289 10 6 -0.000000049 0.000000057 -0.000000291 11 6 -0.000000063 -0.000000497 -0.000002412 12 6 -0.000000240 -0.000001862 0.000001276 13 6 0.000000029 0.000000532 -0.000000797 14 6 0.000000266 0.000001456 -0.000003787 15 6 0.000000015 -0.000001357 -0.000001820 16 6 0.000000007 -0.000000957 -0.000001725 17 6 0.000000288 0.000002597 -0.000000534 18 6 -0.000000106 -0.000001481 -0.000000935 19 6 0.000000091 -0.000000563 -0.000002176 20 6 0.000000336 0.000003111 -0.000001102 21 6 -0.000000389 -0.000002548 0.000003461 22 6 -0.000000214 -0.000003616 -0.000001426 23 6 0.000000191 0.000001484 -0.000001857 24 6 -0.000000090 -0.000000511 -0.000000158 25 6 -0.000000290 0.000000092 0.000005548 26 6 -0.000000370 -0.000001747 0.000000165 27 6 0.000000118 0.000001695 0.000000274 28 6 -0.000000114 -0.000000756 0.000001010 29 6 0.000000067 0.000002678 0.000000686 30 6 0.000000141 0.000001493 0.000001081 31 6 0.000000053 0.000002464 0.000001853 32 1 -0.000000045 -0.000001747 -0.000003144 33 1 -0.000000218 -0.000001967 0.000001958 34 1 -0.000000319 -0.000003388 0.000000530 35 1 0.000000368 0.000002735 -0.000002974 36 1 0.000000358 0.000002090 -0.000004163 37 1 0.000000315 0.000001046 -0.000005252 38 1 0.000000087 0.000001916 0.000002162 39 1 0.000000329 0.000003818 0.000000066 40 1 -0.000000045 -0.000001810 -0.000002850 41 1 0.000000442 0.000004698 -0.000000852 42 1 -0.000000434 -0.000004004 0.000002586 43 1 -0.000000441 -0.000004959 -0.000001109 44 1 -0.000000158 0.000001202 0.000006752 45 1 -0.000000287 -0.000003435 -0.000000007 46 1 0.000000300 0.000002677 -0.000000188 47 1 -0.000000159 -0.000001702 0.000001198 48 1 0.000000364 0.000004435 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000041 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 Trust test= 0.00D+00 RLast= 5.12D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00554 Eigenvalues --- 0.00721 0.00988 0.01355 0.01389 0.01520 Eigenvalues --- 0.01646 0.01803 0.01881 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02419 0.02471 0.02817 0.03702 0.03886 Eigenvalues --- 0.04850 0.05000 0.05163 0.05460 0.05628 Eigenvalues --- 0.05672 0.05916 0.06620 0.06689 0.06996 Eigenvalues --- 0.07698 0.08167 0.08375 0.09243 0.12792 Eigenvalues --- 0.14366 0.15315 0.15794 0.15973 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16035 Eigenvalues --- 0.16045 0.16072 0.16097 0.16378 0.17326 Eigenvalues --- 0.17923 0.19082 0.19311 0.21037 0.22029 Eigenvalues --- 0.22467 0.22860 0.23169 0.23713 0.23826 Eigenvalues --- 0.24175 0.24459 0.24712 0.24857 0.24971 Eigenvalues --- 0.25106 0.25444 0.26042 0.26345 0.27364 Eigenvalues --- 0.27638 0.28861 0.29286 0.30486 0.31539 Eigenvalues --- 0.32182 0.32721 0.33214 0.33764 0.34437 Eigenvalues --- 0.34487 0.34549 0.34609 0.34875 0.35312 Eigenvalues --- 0.35371 0.35379 0.35408 0.35534 0.35629 Eigenvalues --- 0.35715 0.35755 0.35852 0.36064 0.36168 Eigenvalues --- 0.36839 0.40254 0.41690 0.42371 0.42603 Eigenvalues --- 0.42969 0.43378 0.44835 0.45374 0.45992 Eigenvalues --- 0.46502 0.46695 0.46958 0.47347 0.47440 Eigenvalues --- 0.48020 0.48123 0.48440 0.50176 0.51236 Eigenvalues --- 0.52242 0.53046 0.54465 0.55152 0.59208 Eigenvalues --- 0.62571 0.64992 1.22133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.03442949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42302747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 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D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.874552D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410092 0.846406 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870327 2.347761 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557880 5.835086 4.799752 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432084 5.731762 4.208777 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931854 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993184 5.760224 4.855195 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182409 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466477 12.256879 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890931 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979745 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069051 26 C 3.742677 7.995499 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831005 11.546994 2.716234 40 H 7.614924 5.836484 5.196889 15.126218 4.719977 41 H 7.550324 5.200331 5.515134 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910119 45 H 4.100916 8.244680 9.945070 5.638848 7.038271 46 H 2.461207 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325640 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748683 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126868 6.925433 4.114314 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128005 7.414802 5.156950 4.759501 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620370 7.162572 3.951297 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582141 8.530579 2.162913 10.014827 5.867918 41 H 5.564913 9.384276 2.144977 9.807314 5.253715 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172237 3.409707 11.036668 48 H 10.015835 5.899597 11.226527 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954534 8.686310 35 H 6.245106 4.596584 7.173438 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831925 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765274 10.700647 9.688529 10.625081 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181593 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140238 8.291999 3.748073 4.555453 6.653480 45 H 8.034872 6.819067 7.355565 9.204817 11.167888 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740746 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215260 10.154326 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232124 4.669340 11.549318 2.454356 48 H 10.575812 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680264031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 621. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 -0.000004138 -0.000001788 2 9 -0.000000176 -0.000003020 -0.000001915 3 9 0.000000350 0.000001960 -0.000002363 4 8 0.000000168 0.000001740 0.000000668 5 7 -0.000000159 -0.000001620 0.000003089 6 7 0.000000368 -0.000000178 -0.000001091 7 7 -0.000000174 0.000000262 0.000004253 8 7 -0.000000248 -0.000001640 0.000005010 9 7 0.000000219 0.000003313 0.000002348 10 6 0.000000080 0.000000075 -0.000000285 11 6 -0.000000118 -0.000000524 -0.000002478 12 6 -0.000000232 -0.000001841 0.000001291 13 6 0.000000180 0.000000556 -0.000000848 14 6 0.000000295 0.000001465 -0.000003791 15 6 0.000000078 -0.000001331 -0.000001965 16 6 -0.000000132 -0.000001022 -0.000001635 17 6 0.000000156 0.000002609 -0.000000702 18 6 -0.000000353 -0.000001537 -0.000001024 19 6 -0.000000002 -0.000000556 -0.000002284 20 6 0.000000288 0.000003079 -0.000001011 21 6 -0.000000532 -0.000002500 0.000003468 22 6 -0.000000157 -0.000003619 -0.000001364 23 6 0.000000212 0.000001509 -0.000001920 24 6 -0.000000077 -0.000000524 -0.000000069 25 6 -0.000000294 0.000000031 0.000005589 26 6 -0.000000241 -0.000001721 0.000000150 27 6 0.000000096 0.000001704 0.000000204 28 6 -0.000000124 -0.000000763 0.000000967 29 6 0.000000153 0.000002703 0.000000679 30 6 0.000000111 0.000001482 0.000001173 31 6 0.000000193 0.000002488 0.000001780 32 1 -0.000000059 -0.000001762 -0.000003105 33 1 -0.000000205 -0.000001982 0.000001963 34 1 -0.000000338 -0.000003415 0.000000581 35 1 0.000000373 0.000002746 -0.000002972 36 1 0.000000333 0.000002096 -0.000004168 37 1 0.000000310 0.000001053 -0.000005247 38 1 0.000000051 0.000001952 0.000002171 39 1 0.000000361 0.000003829 0.000000072 40 1 -0.000000030 -0.000001807 -0.000002848 41 1 0.000000466 0.000004693 -0.000000817 42 1 -0.000000461 -0.000004054 0.000002660 43 1 -0.000000448 -0.000004959 -0.000001085 44 1 -0.000000153 0.000001187 0.000006768 45 1 -0.000000277 -0.000003429 0.000000003 46 1 0.000000273 0.000002673 -0.000000213 47 1 -0.000000182 -0.000001699 0.000001166 48 1 0.000000370 0.000004434 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000040 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 Trust test= 0.00D+00 RLast= 6.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00332 0.00510 0.00556 Eigenvalues --- 0.00721 0.00988 0.01355 0.01388 0.01520 Eigenvalues --- 0.01645 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02419 0.02471 0.02819 0.03697 0.03883 Eigenvalues --- 0.04856 0.04999 0.05163 0.05459 0.05628 Eigenvalues --- 0.05672 0.05914 0.06619 0.06692 0.06989 Eigenvalues --- 0.07694 0.08168 0.08376 0.09241 0.12791 Eigenvalues --- 0.14360 0.15317 0.15780 0.15973 0.16000 Eigenvalues --- 0.16002 0.16008 0.16010 0.16014 0.16035 Eigenvalues --- 0.16048 0.16070 0.16093 0.16384 0.17330 Eigenvalues --- 0.17927 0.19076 0.19314 0.21039 0.22031 Eigenvalues --- 0.22468 0.22849 0.23167 0.23719 0.23839 Eigenvalues --- 0.24178 0.24453 0.24709 0.24838 0.24970 Eigenvalues --- 0.25106 0.25445 0.26043 0.26345 0.27374 Eigenvalues --- 0.27661 0.28889 0.29272 0.30485 0.31480 Eigenvalues --- 0.32206 0.32762 0.33222 0.33772 0.34433 Eigenvalues --- 0.34486 0.34549 0.34611 0.34876 0.35318 Eigenvalues --- 0.35370 0.35379 0.35404 0.35535 0.35628 Eigenvalues --- 0.35715 0.35752 0.35852 0.36070 0.36162 Eigenvalues --- 0.36833 0.40268 0.41670 0.42365 0.42596 Eigenvalues --- 0.43009 0.43400 0.44837 0.45380 0.45994 Eigenvalues --- 0.46543 0.46692 0.46939 0.47334 0.47452 Eigenvalues --- 0.48050 0.48119 0.48465 0.50217 0.51279 Eigenvalues --- 0.52219 0.53050 0.54468 0.55139 0.59204 Eigenvalues --- 0.62519 0.64957 1.22095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.98126894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42006302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86438 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.274192D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561666 -1.047582 1.718911 3 9 0 -6.947797 -0.992664 -1.521982 4 8 0 -0.807761 0.398527 -1.194514 5 7 0 -2.257174 1.996786 0.867204 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030858 2.790811 -0.214904 8 7 0 -3.938693 3.410093 0.846406 9 7 0 8.794535 0.586769 -1.735844 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500841 0.250644 12 6 0 -1.428438 0.829434 1.090158 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690350 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121279 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400445 2.371651 1.469801 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068672 3.618148 -0.172204 26 6 0 5.138367 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369733 -0.127330 0.707192 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029708 -0.683633 31 6 0 7.755721 0.335795 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150083 1.200261 34 1 0 -1.755646 0.368897 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752281 -2.572955 -1.399087 37 1 0 -0.343100 -3.381673 -0.694409 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718022 0.172072 -2.524616 40 1 0 -5.975990 -1.370746 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784170 1.870326 2.347761 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189259 4.403717 -0.904962 45 1 0 5.064148 -0.542771 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242931 -0.013653 1.340673 48 1 0 5.451398 0.004606 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573562 5.382527 8.719663 3.123539 4.945223 7 N 5.805429 4.562485 6.340302 2.859830 1.361122 8 N 6.986773 4.557881 5.835086 4.799752 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441340 10 C 3.769769 2.880124 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732920 19 C 6.533211 2.340368 2.347532 4.869818 4.340262 20 C 7.367367 4.114608 2.357881 4.143465 4.581702 21 C 5.764659 3.432084 5.731761 4.208777 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800981 23 C 7.481184 3.594910 1.344214 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776868 25 C 6.931854 5.058497 6.174876 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486357 7.792300 27 C 4.985254 8.162598 11.110697 5.013458 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886000 29 C 6.297770 9.529672 12.338191 6.196080 8.251318 30 C 6.763654 10.391965 13.503880 7.326110 9.099922 31 C 8.182347 11.784567 14.765718 8.563968 10.370420 32 H 2.792845 2.384664 6.102701 3.303322 4.044355 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960446 6.899676 2.520366 5.199144 36 H 4.846319 3.914402 5.431925 3.124687 5.125770 37 H 3.964989 4.650941 7.072076 3.841344 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495199 4.500321 2.338707 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198065 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760222 4.855194 2.130671 43 H 2.443859 6.819027 11.099269 6.059640 6.589884 44 H 7.884372 6.061357 6.605168 4.668717 3.130922 45 H 4.404922 8.662799 12.625251 6.917484 7.887807 46 H 4.928049 7.580806 10.212504 4.182411 6.530084 47 H 6.755821 10.860542 14.509652 8.450485 9.722038 48 H 7.127429 10.038850 12.483711 6.421641 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269300 0.000000 9 N 7.620550 11.151690 13.295648 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489919 4.477496 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328955 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139331 4.254444 12.994399 2.566521 17 C 5.484112 3.630270 4.466477 12.256880 2.548566 18 C 1.377986 6.117523 7.906385 6.863402 4.428453 19 C 6.873155 5.025508 4.697244 14.280865 3.858740 20 C 6.819293 4.602647 4.890931 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512925 22 C 2.318892 6.444844 7.937066 7.764893 4.747996 23 C 7.395714 5.194962 4.979746 14.531268 4.325160 24 C 2.452716 6.938481 8.890798 5.399653 5.567640 25 C 6.594109 1.327918 1.355651 12.343820 4.069052 26 C 3.742677 7.995496 9.863134 4.835585 6.807085 27 C 2.837543 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940679 10.899376 3.515398 7.935416 29 C 4.222035 8.044966 10.217629 3.514481 7.023153 30 C 5.079138 8.970447 11.070264 2.592837 8.037838 31 C 6.469269 10.143878 12.274006 1.169500 9.363643 32 H 3.324365 4.945840 5.917039 10.938224 2.137560 33 H 3.112783 2.718785 4.223297 9.657507 2.161856 34 H 4.067216 3.309088 3.924178 11.201939 2.202354 35 H 2.752223 5.346029 7.080578 9.273051 2.816442 36 H 4.023680 5.499989 6.754220 11.015107 2.759811 37 H 3.183473 6.417010 7.837760 10.016461 3.494632 38 H 3.848571 2.036438 4.123122 9.902050 1.933723 39 H 5.242482 3.558758 4.831005 11.546995 2.716234 40 H 7.614925 5.836485 5.196890 15.126219 4.719978 41 H 7.550325 5.200333 5.515135 13.995554 4.713481 42 H 6.480818 3.238618 2.156113 13.287105 3.897774 43 H 3.361953 7.264598 8.658625 7.724107 5.755685 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100916 8.244676 9.945066 5.638848 7.038270 46 H 2.461207 6.384405 8.546421 5.654465 5.008884 47 H 5.844825 9.812645 11.704489 3.497562 8.886341 48 H 4.853919 8.325640 10.558215 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982988 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528371 24 C 4.932483 5.641996 7.050092 5.295494 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611824 4.721850 27 C 5.227209 6.046805 7.132303 5.283692 4.131876 28 C 7.355722 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488344 7.656320 6.313021 31 C 8.920861 9.493142 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642853 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708906 6.203340 5.552555 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582426 5.548938 6.333403 4.472187 3.733567 47 H 8.292700 8.715859 10.397187 8.668041 6.866039 48 H 7.061069 7.838655 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126868 6.925432 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386595 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567564 4.128006 7.414801 5.156952 4.759502 26 C 9.124058 9.107343 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803321 3.759334 10.793263 10.149292 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003973 4.835606 33 H 4.134301 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237007 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347199 2.967315 5.334160 4.130796 3.813586 37 H 4.554959 4.597896 4.284788 5.519394 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412961 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620369 7.162571 3.951295 5.120877 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448911 4.657663 8.147960 5.913764 5.172896 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131649 4.647485 12.615482 12.512231 48 H 9.895997 8.927112 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029085 2.531774 9.800465 0.000000 25 C 2.088064 7.664243 5.218761 8.242290 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261129 27 C 8.383473 3.777860 9.803430 1.404076 8.288676 28 C 10.113499 4.392485 12.197025 2.426404 10.192421 29 C 9.578552 4.954243 11.045010 2.426765 9.313701 30 C 10.390701 5.209823 12.190146 2.806816 10.223975 31 C 11.664531 6.608724 13.464016 4.230153 11.363385 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261330 3.777205 6.106376 4.773152 3.893322 34 H 2.650005 4.435854 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949461 5.809682 4.298325 6.363785 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739828 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386087 4.187152 40 H 4.582140 8.530579 2.162912 10.014827 5.867919 41 H 5.564913 9.384275 2.144976 9.807314 5.253717 42 H 1.081380 6.874141 4.810133 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440740 44 H 3.132634 8.506043 5.764049 8.849783 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474309 46 H 7.865907 4.051424 8.926238 2.148217 7.687787 47 H 10.908153 5.048811 13.172237 3.409707 11.036663 48 H 10.015835 5.899597 11.226528 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238245 6.895619 6.475924 7.220496 34 H 6.981248 6.634796 8.246189 7.954534 8.686308 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739829 7.524401 8.674142 37 H 6.527785 5.374374 7.590611 6.620109 7.638411 38 H 6.928005 5.496707 7.831925 6.593303 7.692803 39 H 8.741983 7.057265 9.649949 8.147045 9.392513 40 H 11.161263 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597625 11.862490 42 H 9.276989 8.868901 10.477778 10.117383 10.870165 43 H 2.893275 4.318018 4.226226 5.310314 5.280273 44 H 9.867764 8.765273 10.700643 9.688528 10.625078 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311178 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652592 3.455863 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811266 6.567304 6.204105 5.484945 42 H 12.187946 4.674234 3.655900 2.544524 6.692994 43 H 6.607646 5.156944 4.585015 5.190721 5.964662 44 H 11.681920 6.870207 4.781418 5.187346 7.118491 45 H 4.579954 6.829689 5.821922 6.887711 6.744693 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.720997 9.032521 8.214598 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182859 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550295 5.268852 4.181592 43 H 6.855972 5.696008 6.559567 8.254985 9.370025 44 H 7.140239 8.291999 3.748073 4.555454 6.653482 45 H 8.034873 6.819069 7.355564 9.204816 11.167887 46 H 5.409835 4.671600 4.716085 6.090211 9.581979 47 H 9.745262 8.545933 8.813006 10.686231 13.296653 48 H 7.740746 6.969866 6.781618 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034068 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284408 0.000000 45 H 11.571459 9.171469 2.215260 10.154321 0.000000 46 H 8.520656 8.399924 4.799603 8.141208 4.297877 47 H 13.147743 11.232121 4.669340 11.549313 2.454356 48 H 10.575814 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679919673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 -0.000004101 -0.000002259 2 9 -0.000000200 -0.000002983 -0.000002105 3 9 0.000000152 0.000001931 -0.000002419 4 8 0.000000100 0.000001897 0.000000742 5 7 -0.000000344 -0.000001500 0.000003027 6 7 -0.000000329 -0.000000323 -0.000001237 7 7 -0.000000158 0.000000084 0.000004444 8 7 -0.000000455 -0.000001626 0.000005112 9 7 0.000000189 0.000003304 0.000002358 10 6 -0.000000050 -0.000000022 -0.000000229 11 6 0.000000159 -0.000000461 -0.000002211 12 6 -0.000000196 -0.000001865 0.000001305 13 6 -0.000000023 0.000000531 -0.000000870 14 6 0.000000286 0.000001481 -0.000003751 15 6 -0.000000216 -0.000001384 -0.000001858 16 6 0.000000129 -0.000000940 -0.000001740 17 6 0.000000372 0.000002584 -0.000000394 18 6 0.000000062 -0.000001474 -0.000000815 19 6 0.000000088 -0.000000573 -0.000002146 20 6 0.000000337 0.000003121 -0.000001143 21 6 -0.000000199 -0.000002696 0.000003485 22 6 -0.000000326 -0.000003678 -0.000001039 23 6 0.000000228 0.000001497 -0.000001858 24 6 0.000000037 -0.000000480 -0.000000236 25 6 -0.000000150 0.000000062 0.000005456 26 6 -0.000000049 -0.000001696 0.000000261 27 6 0.000000231 0.000001748 -0.000000005 28 6 -0.000000081 -0.000000732 0.000000741 29 6 0.000000318 0.000002722 0.000000826 30 6 0.000000123 0.000001490 0.000001095 31 6 -0.000000027 0.000002439 0.000001892 32 1 0.000000031 -0.000001714 -0.000003226 33 1 -0.000000321 -0.000001962 0.000001961 34 1 -0.000000303 -0.000003333 0.000000458 35 1 0.000000347 0.000002705 -0.000002977 36 1 0.000000378 0.000002084 -0.000004177 37 1 0.000000300 0.000001057 -0.000005285 38 1 0.000000116 0.000001887 0.000002127 39 1 0.000000309 0.000003812 0.000000071 40 1 -0.000000059 -0.000001813 -0.000002850 41 1 0.000000432 0.000004697 -0.000000859 42 1 -0.000000464 -0.000003996 0.000002606 43 1 -0.000000336 -0.000004945 -0.000001029 44 1 -0.000000181 0.000001237 0.000006737 45 1 -0.000000316 -0.000003444 0.000000060 46 1 0.000000211 0.000002661 -0.000000223 47 1 -0.000000228 -0.000001710 0.000001182 48 1 0.000000332 0.000004421 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000047 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 Trust test= 0.00D+00 RLast= 5.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00555 Eigenvalues --- 0.00721 0.00988 0.01356 0.01389 0.01520 Eigenvalues --- 0.01646 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02420 0.02472 0.02819 0.03700 0.03883 Eigenvalues --- 0.04852 0.04999 0.05168 0.05460 0.05628 Eigenvalues --- 0.05672 0.05919 0.06614 0.06694 0.07006 Eigenvalues --- 0.07698 0.08171 0.08377 0.09246 0.12795 Eigenvalues --- 0.14364 0.15316 0.15789 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16035 Eigenvalues --- 0.16047 0.16073 0.16096 0.16377 0.17327 Eigenvalues --- 0.17922 0.19082 0.19316 0.21014 0.22029 Eigenvalues --- 0.22463 0.22847 0.23170 0.23717 0.23834 Eigenvalues --- 0.24178 0.24458 0.24714 0.24845 0.24971 Eigenvalues --- 0.25113 0.25448 0.26042 0.26349 0.27363 Eigenvalues --- 0.27646 0.28884 0.29298 0.30488 0.31552 Eigenvalues --- 0.32228 0.32757 0.33186 0.33785 0.34440 Eigenvalues --- 0.34491 0.34549 0.34609 0.34876 0.35306 Eigenvalues --- 0.35369 0.35381 0.35405 0.35535 0.35628 Eigenvalues --- 0.35716 0.35754 0.35848 0.36070 0.36174 Eigenvalues --- 0.36827 0.40279 0.41683 0.42366 0.42634 Eigenvalues --- 0.42980 0.43342 0.44856 0.45380 0.45994 Eigenvalues --- 0.46652 0.46715 0.47012 0.47340 0.47431 Eigenvalues --- 0.48016 0.48142 0.48486 0.50167 0.51221 Eigenvalues --- 0.52248 0.53050 0.54471 0.55161 0.59203 Eigenvalues --- 0.62538 0.65041 1.22105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.34245051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42425935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86438 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.525265D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561667 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521986 4 8 0 -0.807760 0.398529 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400448 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262437 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872262 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784172 1.870327 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451397 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945225 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986775 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792305 27 C 4.985254 8.162598 11.110695 5.013457 7.062875 28 C 6.062620 10.025127 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326110 9.099925 31 C 8.182347 11.784568 14.765716 8.563967 10.370424 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884373 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887813 46 H 4.928049 7.580806 10.212502 4.182409 6.530084 47 H 6.755821 10.860545 14.509653 8.450485 9.722044 48 H 7.127429 10.038849 12.483708 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630269 4.466477 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602645 4.890932 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069051 26 C 3.742678 7.995501 9.863140 4.835585 6.807087 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242481 3.558757 4.831006 11.546992 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550324 5.200331 5.515135 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100917 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008883 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853920 8.325640 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556640 5.516105 30 C 7.549433 8.155161 9.488344 7.656319 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582426 5.548939 6.333402 4.472187 3.733568 47 H 8.292701 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567563 4.128005 7.414803 5.156950 4.759501 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201400 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935053 5.020590 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162573 3.951298 5.120879 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248157 11.131649 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383475 3.777860 9.803429 1.404076 8.288677 28 C 10.113504 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313703 30 C 10.390705 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464014 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386085 4.187151 40 H 4.582141 8.530581 2.162913 10.014828 5.867918 41 H 5.564914 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474315 46 H 7.865907 4.051424 8.926236 2.148217 7.687786 47 H 10.908159 5.048811 13.172238 3.409707 11.036670 48 H 10.015836 5.899597 11.226526 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238248 6.895624 6.475927 7.220500 34 H 6.981253 6.634799 8.246194 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620109 7.638410 38 H 6.928007 5.496706 7.831926 6.593303 7.692803 39 H 8.741983 7.057263 9.649948 8.147042 9.392511 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276994 8.868902 10.477783 10.117384 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012948 5.811267 6.567303 6.204105 5.484943 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887717 6.744692 46 H 4.593652 5.575169 4.868594 6.223845 3.671579 47 H 2.674519 8.946510 7.721003 9.032526 8.214597 48 H 2.673212 8.049073 7.047593 8.556578 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559568 8.254985 9.370028 44 H 7.140238 8.291999 3.748073 4.555453 6.653480 45 H 8.034872 6.819066 7.355566 9.204816 11.167890 46 H 5.409836 4.671601 4.716083 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296655 48 H 7.740746 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171475 2.215261 10.154328 0.000000 46 H 8.520653 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232127 4.669340 11.549319 2.454356 48 H 10.575810 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679551802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000004117 -0.000002047 2 9 -0.000000197 -0.000003006 -0.000001988 3 9 0.000000255 0.000001947 -0.000002388 4 8 0.000000121 0.000001828 0.000000699 5 7 -0.000000270 -0.000001493 0.000002978 6 7 -0.000000048 -0.000000246 -0.000001269 7 7 -0.000000218 0.000000146 0.000004443 8 7 -0.000000418 -0.000001590 0.000005090 9 7 0.000000229 0.000003315 0.000002343 10 6 -0.000000005 0.000000048 -0.000000275 11 6 0.000000104 -0.000000466 -0.000002303 12 6 -0.000000222 -0.000001846 0.000001321 13 6 0.000000058 0.000000545 -0.000000903 14 6 0.000000278 0.000001465 -0.000003776 15 6 0.000000038 -0.000001370 -0.000001819 16 6 0.000000014 -0.000000968 -0.000001706 17 6 0.000000278 0.000002592 -0.000000522 18 6 -0.000000111 -0.000001511 -0.000000875 19 6 0.000000031 -0.000000573 -0.000002195 20 6 0.000000333 0.000003106 -0.000001085 21 6 -0.000000289 -0.000002694 0.000003499 22 6 -0.000000317 -0.000003661 -0.000001171 23 6 0.000000220 0.000001499 -0.000001888 24 6 -0.000000049 -0.000000500 -0.000000194 25 6 -0.000000131 0.000000050 0.000005436 26 6 -0.000000034 -0.000001695 0.000000277 27 6 0.000000171 0.000001740 -0.000000025 28 6 -0.000000081 -0.000000722 0.000000644 29 6 0.000000400 0.000002734 0.000000880 30 6 0.000000204 0.000001507 0.000001099 31 6 -0.000000179 0.000002399 0.000001955 32 1 -0.000000024 -0.000001730 -0.000003191 33 1 -0.000000260 -0.000001987 0.000001959 34 1 -0.000000312 -0.000003370 0.000000517 35 1 0.000000358 0.000002724 -0.000002969 36 1 0.000000354 0.000002082 -0.000004176 37 1 0.000000306 0.000001054 -0.000005269 38 1 0.000000084 0.000001885 0.000002166 39 1 0.000000326 0.000003821 0.000000065 40 1 -0.000000050 -0.000001810 -0.000002852 41 1 0.000000444 0.000004694 -0.000000836 42 1 -0.000000477 -0.000004018 0.000002639 43 1 -0.000000377 -0.000004948 -0.000001062 44 1 -0.000000181 0.000001218 0.000006755 45 1 -0.000000333 -0.000003442 0.000000048 46 1 0.000000213 0.000002656 -0.000000196 47 1 -0.000000251 -0.000001712 0.000001185 48 1 0.000000315 0.000004417 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000031 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 Trust test= 0.00D+00 RLast= 7.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00219 0.00329 0.00510 0.00554 Eigenvalues --- 0.00720 0.00988 0.01355 0.01389 0.01520 Eigenvalues --- 0.01646 0.01804 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02420 0.02472 0.02819 0.03700 0.03884 Eigenvalues --- 0.04854 0.05003 0.05171 0.05458 0.05628 Eigenvalues --- 0.05672 0.05918 0.06611 0.06695 0.07008 Eigenvalues --- 0.07698 0.08170 0.08377 0.09244 0.12793 Eigenvalues --- 0.14368 0.15310 0.15796 0.15973 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16036 Eigenvalues --- 0.16045 0.16077 0.16103 0.16376 0.17329 Eigenvalues --- 0.17927 0.19086 0.19320 0.21012 0.22030 Eigenvalues --- 0.22462 0.22866 0.23170 0.23711 0.23826 Eigenvalues --- 0.24181 0.24468 0.24709 0.24857 0.24970 Eigenvalues --- 0.25115 0.25447 0.26042 0.26354 0.27376 Eigenvalues --- 0.27645 0.28889 0.29293 0.30490 0.31591 Eigenvalues --- 0.32216 0.32735 0.33190 0.33789 0.34440 Eigenvalues --- 0.34494 0.34549 0.34607 0.34876 0.35303 Eigenvalues --- 0.35367 0.35381 0.35411 0.35534 0.35627 Eigenvalues --- 0.35716 0.35755 0.35849 0.36072 0.36179 Eigenvalues --- 0.36833 0.40315 0.41670 0.42364 0.42638 Eigenvalues --- 0.43012 0.43322 0.44845 0.45383 0.45996 Eigenvalues --- 0.46592 0.46711 0.47035 0.47350 0.47424 Eigenvalues --- 0.48008 0.48149 0.48473 0.50141 0.51153 Eigenvalues --- 0.52231 0.53051 0.54469 0.55168 0.59230 Eigenvalues --- 0.62579 0.65144 1.22104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.96819244D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41788043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 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D101 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.438922D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561668 -1.047582 1.718909 3 9 0 -6.947795 -0.992664 -1.521989 4 8 0 -0.807759 0.398529 -1.194510 5 7 0 -2.257176 1.996786 0.867207 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214901 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794533 0.586767 -1.735848 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428440 0.829434 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121274 20 6 0 -4.765941 -0.361744 -2.155281 21 6 0 -3.400448 2.371650 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188874 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172201 26 6 0 5.138368 -0.425957 1.262437 27 6 0 4.132250 -0.415492 -0.932905 28 6 0 6.369733 -0.127327 0.707190 29 6 0 5.359253 -0.116870 -1.500660 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335792 -1.260865 32 1 0 -1.480742 -1.969851 1.007718 33 1 0 -0.388572 1.150083 1.200265 34 1 0 -1.755649 0.368897 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752281 -2.572954 -1.399084 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067924 1.334590 -1.263356 39 1 0 -2.718018 0.172073 -2.524616 40 1 0 -5.975991 -1.370746 0.872259 41 1 0 -5.105987 -0.185765 -3.169058 42 1 0 -3.784172 1.870324 2.347763 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189261 4.403717 -0.904958 45 1 0 5.064148 -0.542765 2.339073 46 1 0 3.254121 -0.529270 -1.559051 47 1 0 7.242930 -0.013648 1.340670 48 1 0 5.451398 0.004598 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945225 7 N 5.805428 4.562484 6.340301 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822807 9.619381 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030171 5.800982 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174378 6.776871 25 C 6.931853 5.058495 6.174876 4.064825 2.089907 26 C 4.687709 8.734152 12.415696 6.486354 7.792302 27 C 4.985254 8.162600 11.110695 5.013457 7.062879 28 C 6.062621 10.025127 13.530506 7.443748 8.886002 29 C 6.297770 9.529674 12.338189 6.196080 8.251323 30 C 6.763654 10.391967 13.503878 7.326108 9.099925 31 C 8.182346 11.784568 14.765714 8.563966 10.370423 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760224 4.855195 2.130670 43 H 2.443860 6.819031 11.099271 6.059638 6.589885 44 H 7.884371 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625251 6.917480 7.887807 46 H 4.928049 7.580808 10.212502 4.182412 6.530090 47 H 6.755821 10.860545 14.509651 8.450481 9.722039 48 H 7.127429 10.038851 12.483708 6.421641 8.674010 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151692 13.295652 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134774 11.886604 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994398 2.566520 17 C 5.484110 3.630270 4.466478 12.256876 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280863 3.858740 20 C 6.819291 4.602646 4.890933 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444844 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979746 14.531264 4.325160 24 C 2.452716 6.938483 8.890801 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995496 9.863136 4.835584 6.807085 27 C 2.837544 6.984256 9.107207 4.835920 5.722694 28 C 4.879112 8.940680 10.899378 3.515398 7.935416 29 C 4.222036 8.044971 10.217634 3.514480 7.023154 30 C 5.079138 8.970449 11.070268 2.592837 8.037838 31 C 6.469269 10.143880 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938223 2.137560 33 H 3.112786 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848570 2.036439 4.123123 9.902048 1.933723 39 H 5.242480 3.558759 4.831007 11.546989 2.716234 40 H 7.614925 5.836484 5.196889 15.126218 4.719978 41 H 7.550322 5.200333 5.515137 13.995548 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264598 8.658626 7.724107 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244674 9.945065 5.638847 7.038269 46 H 2.461208 6.384411 8.546428 5.654464 5.008886 47 H 5.844826 9.812644 11.704489 3.497562 8.886340 48 H 4.853919 8.325646 10.558222 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687948 8.310172 6.611824 4.721850 27 C 5.227209 6.046810 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326706 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552556 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752511 8.532474 6.954346 4.842800 46 H 4.582426 5.548944 6.333403 4.472184 3.733568 47 H 8.292700 8.715859 10.397185 8.668041 6.866040 48 H 7.061069 7.838660 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126869 6.925434 4.114315 4.741018 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567563 4.128007 7.414802 5.156951 4.759502 26 C 9.124059 9.107340 2.503343 10.490290 10.477607 27 C 8.196843 7.623732 2.482315 9.483277 8.981920 28 C 10.336198 10.121190 3.772431 11.691627 11.500084 29 C 9.524193 8.803318 3.759334 10.793262 10.149288 30 C 10.525038 9.993442 4.270586 11.838559 11.359676 31 C 11.874154 11.218449 5.693911 13.172232 12.572928 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777305 4.084654 5.553788 4.932704 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853028 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308336 4.620371 7.162573 3.951297 5.120879 43 H 7.562883 8.271686 2.221481 8.916126 9.540055 44 H 5.448910 4.657663 8.147962 5.913763 5.172896 45 H 9.206974 9.459181 2.733606 10.582726 10.810302 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131646 4.647485 12.615482 12.512227 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218761 8.242292 0.000000 26 C 8.987824 3.009792 11.079722 1.404609 9.261129 27 C 8.383478 3.777861 9.803428 1.404076 8.288681 28 C 10.113501 4.392486 12.197024 2.426404 10.192421 29 C 9.578557 4.954243 11.045008 2.426765 9.313706 30 C 10.390705 5.209824 12.190144 2.806816 10.223978 31 C 11.664534 6.608724 13.464012 4.230152 11.363387 32 H 4.769425 4.220665 4.865482 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773156 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586816 5.063216 5.681224 3.226183 39 H 4.610774 7.203545 3.373311 7.386083 4.187153 40 H 4.582140 8.530582 2.162913 10.014828 5.867917 41 H 5.564915 9.384275 2.144977 9.807311 5.253717 42 H 1.081380 6.874143 4.810135 8.374909 3.149133 43 H 7.545665 1.080707 9.799140 2.937995 8.440741 44 H 3.132634 8.506043 5.764049 8.849785 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474307 46 H 7.865913 4.051424 8.926236 2.148217 7.687794 47 H 10.908154 5.048811 13.172235 3.409707 11.036662 48 H 10.015841 5.899597 11.226525 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238251 6.895622 6.475930 7.220500 34 H 6.981251 6.634801 8.246192 7.954538 8.686312 35 H 6.245106 4.596583 7.173439 5.787744 6.985436 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527785 5.374371 7.590610 6.620106 7.638410 38 H 6.928003 5.496708 7.831922 6.593304 7.692802 39 H 8.741980 7.057262 9.649944 8.147041 9.392508 40 H 11.161265 10.312501 12.409281 11.648636 12.641716 41 H 11.164347 9.507795 12.112839 10.597620 11.862485 42 H 9.276991 8.868905 10.477781 10.117387 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867764 8.765277 10.700643 9.688533 10.625081 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873881 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311177 0.000000 34 H 10.062388 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312316 4.500840 4.652592 3.455860 40 H 14.000799 4.537019 6.138519 4.707662 6.436888 41 H 13.012944 5.811267 6.567304 6.204106 5.484941 42 H 12.187949 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585016 5.190724 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821922 6.887713 6.744693 46 H 4.593652 5.575168 4.868600 6.223849 3.671576 47 H 2.674519 8.946510 7.720999 9.032523 8.214597 48 H 2.673211 8.049073 7.047598 8.556581 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649624 2.380132 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559566 8.254983 9.370029 44 H 7.140240 8.292000 3.748074 4.555456 6.653480 45 H 8.034873 6.819070 7.355560 9.204812 11.167890 46 H 5.409833 4.671596 4.716088 6.090209 9.581979 47 H 9.745262 8.545933 8.813002 10.686226 13.296654 48 H 7.740744 6.969862 6.781620 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464735 4.165596 9.284409 0.000000 45 H 11.571456 9.171469 2.215261 10.154319 0.000000 46 H 8.520653 8.399930 4.799604 8.141215 4.297877 47 H 13.147739 11.232123 4.669340 11.549311 2.454356 48 H 10.575809 10.630545 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680122355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3334 2811. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000004123 -0.000002035 2 9 -0.000000176 -0.000003009 -0.000001990 3 9 0.000000271 0.000001946 -0.000002383 4 8 0.000000128 0.000001843 0.000000690 5 7 -0.000000278 -0.000001565 0.000003040 6 7 0.000000040 -0.000000252 -0.000001211 7 7 -0.000000137 0.000000176 0.000004323 8 7 -0.000000348 -0.000001656 0.000005074 9 7 0.000000108 0.000003282 0.000002392 10 6 0.000000011 0.000000038 -0.000000267 11 6 0.000000054 -0.000000500 -0.000002327 12 6 -0.000000223 -0.000001873 0.000001295 13 6 0.000000084 0.000000556 -0.000000852 14 6 0.000000274 0.000001467 -0.000003778 15 6 -0.000000046 -0.000001349 -0.000001840 16 6 -0.000000018 -0.000000979 -0.000001690 17 6 0.000000252 0.000002600 -0.000000572 18 6 -0.000000061 -0.000001488 -0.000000851 19 6 0.000000030 -0.000000566 -0.000002224 20 6 0.000000315 0.000003096 -0.000001069 21 6 -0.000000376 -0.000002580 0.000003485 22 6 -0.000000261 -0.000003639 -0.000001251 23 6 0.000000212 0.000001502 -0.000001885 24 6 -0.000000050 -0.000000508 -0.000000160 25 6 -0.000000221 0.000000043 0.000005531 26 6 -0.000000237 -0.000001725 0.000000232 27 6 0.000000086 0.000001702 0.000000140 28 6 -0.000000144 -0.000000778 0.000001096 29 6 0.000000020 0.000002679 0.000000643 30 6 -0.000000058 0.000001443 0.000001199 31 6 0.000000621 0.000002600 0.000001597 32 1 -0.000000035 -0.000001741 -0.000003170 33 1 -0.000000248 -0.000001964 0.000001956 34 1 -0.000000323 -0.000003376 0.000000525 35 1 0.000000362 0.000002729 -0.000002975 36 1 0.000000353 0.000002086 -0.000004173 37 1 0.000000308 0.000001053 -0.000005264 38 1 0.000000093 0.000001918 0.000002160 39 1 0.000000333 0.000003818 0.000000069 40 1 -0.000000042 -0.000001809 -0.000002851 41 1 0.000000446 0.000004694 -0.000000837 42 1 -0.000000465 -0.000004011 0.000002625 43 1 -0.000000395 -0.000004953 -0.000001086 44 1 -0.000000168 0.000001199 0.000006761 45 1 -0.000000302 -0.000003440 0.000000009 46 1 0.000000259 0.000002672 -0.000000197 47 1 -0.000000145 -0.000001696 0.000001187 48 1 0.000000378 0.000004440 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000036 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00509 0.00554 Eigenvalues --- 0.00720 0.00988 0.01355 0.01390 0.01520 Eigenvalues --- 0.01647 0.01804 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02420 0.02472 0.02819 0.03700 0.03885 Eigenvalues --- 0.04852 0.05002 0.05168 0.05460 0.05628 Eigenvalues --- 0.05672 0.05917 0.06616 0.06696 0.07009 Eigenvalues --- 0.07700 0.08173 0.08379 0.09244 0.12792 Eigenvalues --- 0.14364 0.15312 0.15799 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16036 Eigenvalues --- 0.16046 0.16076 0.16103 0.16375 0.17330 Eigenvalues --- 0.17924 0.19086 0.19319 0.21023 0.22032 Eigenvalues --- 0.22463 0.22869 0.23174 0.23717 0.23830 Eigenvalues --- 0.24183 0.24470 0.24709 0.24860 0.24970 Eigenvalues --- 0.25114 0.25447 0.26044 0.26353 0.27376 Eigenvalues --- 0.27644 0.28892 0.29305 0.30493 0.31581 Eigenvalues --- 0.32217 0.32735 0.33193 0.33799 0.34440 Eigenvalues --- 0.34496 0.34550 0.34610 0.34877 0.35316 Eigenvalues --- 0.35368 0.35381 0.35413 0.35534 0.35627 Eigenvalues --- 0.35715 0.35758 0.35849 0.36076 0.36170 Eigenvalues --- 0.36833 0.40293 0.41704 0.42366 0.42627 Eigenvalues --- 0.43038 0.43458 0.44850 0.45382 0.45991 Eigenvalues --- 0.46574 0.46704 0.47009 0.47340 0.47426 Eigenvalues --- 0.48011 0.48135 0.48483 0.50160 0.51157 Eigenvalues --- 0.52233 0.53052 0.54469 0.55160 0.59223 Eigenvalues --- 0.62582 0.65086 1.22144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.27831175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42472569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 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-0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 -0.00000 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0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.217017D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561667 -1.047582 1.718910 3 9 0 -6.947795 -0.992666 -1.521986 4 8 0 -0.807760 0.398529 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586767 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138369 -0.425964 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707190 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683635 31 6 0 7.755721 0.335792 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755649 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872261 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784172 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013660 1.340670 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986775 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441344 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776872 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792306 27 C 4.985254 8.162598 11.110695 5.013456 7.062875 28 C 6.062620 10.025127 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099926 31 C 8.182347 11.784568 14.765716 8.563967 10.370424 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954293 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993186 5.760225 4.855195 2.130671 43 H 2.443860 6.819030 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212501 4.182408 6.530083 47 H 6.755821 10.860545 14.509653 8.450485 9.722044 48 H 7.127429 10.038849 12.483708 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819292 4.602645 4.890933 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863140 4.835585 6.807087 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899382 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242481 3.558757 4.831006 11.546992 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550323 5.200331 5.515136 13.995551 4.713481 42 H 6.480820 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656319 6.313022 31 C 8.920861 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752517 8.532476 6.954343 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124060 9.107343 2.503343 10.490291 10.477609 27 C 8.196842 7.623732 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524192 8.803318 3.759334 10.793261 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347196 2.967315 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162574 3.951299 5.120879 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172895 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470490 6.707302 2.674824 8.704695 8.043938 47 H 11.248157 11.131649 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261134 27 C 8.383475 3.777860 9.803428 1.404076 8.288677 28 C 10.113504 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313702 30 C 10.390705 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464014 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386085 4.187151 40 H 4.582142 8.530581 2.162913 10.014828 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865906 4.051424 8.926235 2.148217 7.687785 47 H 10.908159 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226525 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238248 6.895625 6.475927 7.220501 34 H 6.981253 6.634799 8.246194 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928007 5.496705 7.831926 6.593302 7.692803 39 H 8.741983 7.057262 9.649948 8.147042 9.392511 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112842 10.597621 11.862487 42 H 9.276994 8.868902 10.477784 10.117384 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707661 6.436888 41 H 13.012947 5.811267 6.567303 6.204105 5.484943 42 H 12.187949 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887718 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721003 9.032527 8.214597 48 H 2.673212 8.049073 7.047593 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355566 9.204816 11.167890 46 H 5.409835 4.671600 4.716082 6.090207 9.581977 47 H 9.745261 8.545930 8.813007 10.686230 13.296655 48 H 7.740745 6.969865 6.781616 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571459 9.171475 2.215260 10.154328 0.000000 46 H 8.520652 8.399924 4.799604 8.141206 4.297877 47 H 13.147742 11.232127 4.669340 11.549319 2.454356 48 H 10.575809 10.630540 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679207009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000004136 -0.000001930 2 9 -0.000000182 -0.000003012 -0.000001935 3 9 0.000000254 0.000001945 -0.000002383 4 8 0.000000098 0.000001847 0.000000730 5 7 -0.000000115 -0.000001401 0.000002731 6 7 -0.000000045 -0.000000256 -0.000001115 7 7 -0.000000372 0.000000110 0.000004614 8 7 -0.000000583 -0.000001424 0.000005048 9 7 -0.000000012 0.000003259 0.000002456 10 6 -0.000000000 0.000000053 -0.000000260 11 6 0.000000019 -0.000000473 -0.000002326 12 6 -0.000000257 -0.000001787 0.000001338 13 6 0.000000095 0.000000544 -0.000000945 14 6 0.000000295 0.000001472 -0.000003784 15 6 0.000000187 -0.000001323 -0.000002015 16 6 0.000000020 -0.000000962 -0.000001752 17 6 0.000000254 0.000002587 -0.000000519 18 6 -0.000000349 -0.000001542 -0.000001058 19 6 -0.000000009 -0.000000581 -0.000002199 20 6 0.000000347 0.000003101 -0.000001050 21 6 -0.000000213 -0.000002835 0.000003599 22 6 -0.000000225 -0.000003647 -0.000001155 23 6 0.000000231 0.000001515 -0.000001937 24 6 -0.000000034 -0.000000508 -0.000000060 25 6 0.000000079 -0.000000068 0.000005372 26 6 0.000000017 -0.000001686 0.000000230 27 6 0.000000076 0.000001727 -0.000000004 28 6 -0.000000134 -0.000000759 0.000000868 29 6 0.000000264 0.000002731 0.000000682 30 6 -0.000000118 0.000001418 0.000001371 31 6 0.000000584 0.000002581 0.000001587 32 1 -0.000000027 -0.000001740 -0.000003167 33 1 -0.000000281 -0.000001996 0.000001964 34 1 -0.000000310 -0.000003382 0.000000524 35 1 0.000000355 0.000002720 -0.000002964 36 1 0.000000355 0.000002087 -0.000004169 37 1 0.000000307 0.000001053 -0.000005265 38 1 0.000000103 0.000001872 0.000002148 39 1 0.000000319 0.000003814 0.000000085 40 1 -0.000000051 -0.000001813 -0.000002843 41 1 0.000000448 0.000004692 -0.000000828 42 1 -0.000000515 -0.000004043 0.000002692 43 1 -0.000000373 -0.000004949 -0.000001031 44 1 -0.000000206 0.000001244 0.000006754 45 1 -0.000000324 -0.000003434 0.000000029 46 1 0.000000224 0.000002657 -0.000000209 47 1 -0.000000214 -0.000001699 0.000001148 48 1 0.000000362 0.000004428 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000046 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00219 0.00328 0.00509 0.00552 Eigenvalues --- 0.00720 0.00988 0.01355 0.01390 0.01520 Eigenvalues --- 0.01646 0.01804 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02420 0.02472 0.02819 0.03697 0.03882 Eigenvalues --- 0.04854 0.05005 0.05169 0.05458 0.05628 Eigenvalues --- 0.05672 0.05919 0.06607 0.06700 0.07023 Eigenvalues --- 0.07698 0.08174 0.08375 0.09243 0.12796 Eigenvalues --- 0.14365 0.15315 0.15805 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16036 Eigenvalues --- 0.16047 0.16076 0.16106 0.16371 0.17332 Eigenvalues --- 0.17925 0.19087 0.19324 0.21010 0.22031 Eigenvalues --- 0.22459 0.22859 0.23173 0.23717 0.23826 Eigenvalues --- 0.24183 0.24467 0.24696 0.24851 0.24968 Eigenvalues --- 0.25113 0.25448 0.26042 0.26356 0.27384 Eigenvalues --- 0.27647 0.28917 0.29293 0.30493 0.31606 Eigenvalues --- 0.32225 0.32734 0.33184 0.33812 0.34443 Eigenvalues --- 0.34502 0.34550 0.34611 0.34877 0.35316 Eigenvalues --- 0.35369 0.35379 0.35415 0.35534 0.35626 Eigenvalues --- 0.35716 0.35757 0.35852 0.36077 0.36186 Eigenvalues --- 0.36834 0.40311 0.41765 0.42353 0.42688 Eigenvalues --- 0.43084 0.43464 0.44830 0.45379 0.45990 Eigenvalues --- 0.46575 0.46708 0.47017 0.47329 0.47425 Eigenvalues --- 0.48010 0.48131 0.48482 0.50161 0.50894 Eigenvalues --- 0.52209 0.53054 0.54465 0.55182 0.59258 Eigenvalues --- 0.62610 0.65330 1.22266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.11637081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42059722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 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 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.347097D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762189 -1.455627 2.590385 2 9 0 -3.561671 -1.047583 1.718908 3 9 0 -6.947792 -0.992666 -1.521996 4 8 0 -0.807758 0.398530 -1.194506 5 7 0 -2.257178 1.996786 0.867208 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030861 2.790812 -0.214898 8 7 0 -3.938698 3.410093 0.846409 9 7 0 8.794533 0.586764 -1.735853 10 6 0 -1.523915 -0.145690 -0.105715 11 6 0 -0.842179 -1.500839 0.250650 12 6 0 -1.428443 0.829434 1.090163 13 6 0 -2.985914 -0.386745 -0.484977 14 6 0 -0.760110 -2.410687 -0.970275 15 6 0 0.517466 -1.308912 0.858058 16 6 0 -3.939336 -0.824392 0.434774 17 6 0 -3.439289 -0.162853 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035241 0.121270 20 6 0 -4.765938 -0.361745 -2.155284 21 6 0 -3.400451 2.371650 1.469804 22 6 0 2.418391 -1.093078 2.364942 23 6 0 -5.660445 -0.795985 -1.188879 24 6 0 3.998590 -0.576510 0.455488 25 6 0 -3.068675 3.618148 -0.172200 26 6 0 5.138369 -0.425960 1.262436 27 6 0 4.132249 -0.415490 -0.932906 28 6 0 6.369734 -0.127330 0.707187 29 6 0 5.359252 -0.116869 -1.500661 30 6 0 6.491202 0.029705 -0.683638 31 6 0 7.755720 0.335790 -1.260870 32 1 0 -1.480742 -1.969849 1.007722 33 1 0 -0.388575 1.150084 1.200270 34 1 0 -1.755653 0.368897 2.023102 35 1 0 -0.120343 -1.965571 -1.733708 36 1 0 -1.752281 -2.572955 -1.399080 37 1 0 -0.343099 -3.381671 -0.694402 38 1 0 -1.067923 1.334592 -1.263353 39 1 0 -2.718014 0.172074 -2.524615 40 1 0 -5.975992 -1.370749 0.872254 41 1 0 -5.105982 -0.185765 -3.169062 42 1 0 -3.784177 1.870325 2.347763 43 1 0 3.092615 -1.056651 3.208756 44 1 0 -3.189261 4.403718 -0.904957 45 1 0 5.064150 -0.542768 2.339071 46 1 0 3.254119 -0.529267 -1.559051 47 1 0 7.242932 -0.013653 1.340667 48 1 0 5.451395 0.004600 -2.574820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429643 0.000000 3 F 8.750418 4.687461 0.000000 4 O 4.497558 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053675 2.984277 0.000000 6 N 2.573561 5.382530 8.719661 3.123535 4.945226 7 N 5.805427 4.562484 6.340302 2.859830 1.361121 8 N 6.986774 4.557881 5.835090 4.799753 2.196674 9 N 9.349131 12.933764 15.822804 9.619381 11.441347 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115641 6.372016 2.818555 5.004336 15 C 1.755668 4.177166 7.841859 2.980704 4.315828 16 C 5.210513 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291716 9.970758 4.342596 5.732924 19 C 6.533217 2.340368 2.347532 4.869817 4.340263 20 C 7.367369 4.114607 2.357881 4.143465 4.581703 21 C 5.764661 3.432084 5.731764 4.208778 1.345629 22 C 1.710343 6.015029 10.141191 5.030169 5.800984 23 C 7.481189 3.594910 1.344215 4.997546 4.858939 24 C 3.975541 7.679563 11.131348 5.174376 6.776873 25 C 6.931853 5.058496 6.174877 4.064825 2.089907 26 C 4.687709 8.734156 12.415696 6.486353 7.792305 27 C 4.985255 8.162601 11.110691 5.013455 7.062879 28 C 6.062621 10.025131 13.530505 7.443746 8.886006 29 C 6.297771 9.529675 12.338185 6.196077 8.251324 30 C 6.763655 10.391969 13.503875 7.326106 9.099928 31 C 8.182348 11.784572 14.765712 8.563965 10.370427 32 H 2.792845 2.384665 6.102704 3.303322 4.044353 33 H 3.169606 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960443 6.899668 2.520367 5.199144 36 H 4.846319 3.914396 5.431920 3.124692 5.125770 37 H 3.964989 4.650940 7.072074 3.841345 5.918626 38 H 5.097639 4.559322 6.328972 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338707 3.878970 40 H 6.954298 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400989 42 H 5.638285 2.993184 5.760226 4.855195 2.130671 43 H 2.443860 6.819036 11.099274 6.059635 6.589887 44 H 7.884370 6.061357 6.605169 4.668718 3.130922 45 H 4.404922 8.662807 12.625253 6.917479 7.887811 46 H 4.928049 7.580808 10.212497 4.182409 6.530090 47 H 6.755821 10.860549 14.509651 8.450480 9.722043 48 H 7.127430 10.038852 12.483702 6.421639 8.674011 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620551 11.151694 13.295655 0.000000 10 C 3.259664 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661750 2.431686 3.608406 10.609170 1.545997 13 C 4.680552 3.328954 4.134775 11.886604 1.529507 14 C 2.976542 5.407494 6.876427 10.043009 2.541865 15 C 1.301414 4.944991 6.490496 8.878727 2.539523 16 C 5.548921 4.139330 4.254446 12.994399 2.566520 17 C 5.484108 3.630270 4.466480 12.256873 2.548566 18 C 1.377986 6.117524 7.906389 6.863403 4.428453 19 C 6.873154 5.025508 4.697246 14.280863 3.858740 20 C 6.819289 4.602647 4.890935 13.600072 3.841631 21 C 6.177429 2.211266 1.325404 12.734979 3.512926 22 C 2.318892 6.444844 7.937069 7.764894 4.747996 23 C 7.395712 5.194962 4.979749 14.531262 4.325160 24 C 2.452716 6.938484 8.890803 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995498 9.863140 4.835585 6.807085 27 C 2.837544 6.984255 9.107207 4.835921 5.722693 28 C 4.879112 8.940682 10.899381 3.515398 7.935417 29 C 4.222036 8.044971 10.217635 3.514481 7.023153 30 C 5.079138 8.970450 11.070270 2.592838 8.037839 31 C 6.469270 10.143882 12.274012 1.169500 9.363644 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112788 2.718785 4.223296 9.657517 2.161856 34 H 4.067222 3.309088 3.924177 11.201948 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816441 36 H 4.023678 5.499990 6.754221 11.015105 2.759812 37 H 3.183470 6.417010 7.837761 10.016458 3.494632 38 H 3.848569 2.036439 4.123124 9.902048 1.933724 39 H 5.242477 3.558758 4.831008 11.546985 2.716234 40 H 7.614925 5.836484 5.196892 15.126219 4.719978 41 H 7.550320 5.200333 5.515138 13.995542 4.713481 42 H 6.480822 3.238618 2.156113 13.287114 3.897775 43 H 3.361954 7.264598 8.658628 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244677 9.945071 5.638848 7.038270 46 H 2.461208 6.384409 8.546426 5.654465 5.008884 47 H 5.844826 9.812647 11.704494 3.497562 8.886341 48 H 4.853920 8.325645 10.558221 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047304 0.000000 15 C 1.501471 2.900510 3.863652 2.487752 0.000000 16 C 3.175510 3.077217 1.395167 3.820729 4.503000 17 C 3.561828 3.647654 1.396626 3.591317 4.895399 18 C 3.667874 4.465582 5.896894 4.266657 2.218647 19 C 4.455956 4.380363 2.452265 4.841400 5.842429 20 C 4.741512 4.805279 2.441113 4.652856 6.155624 21 C 4.798673 2.532069 3.406135 5.982987 5.410253 22 C 3.907405 4.485448 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164139 6.528371 24 C 4.932483 5.642002 7.050092 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687952 8.310173 6.611823 4.721850 27 C 5.227209 6.046812 7.132300 5.283690 4.131877 28 C 7.355722 7.865979 9.434867 7.672176 5.972264 29 C 6.590918 7.326708 8.411079 6.556638 5.516105 30 C 7.549432 8.155165 9.488342 7.656318 6.313021 31 C 8.920861 9.493149 10.793830 8.952483 7.719276 32 H 1.095852 2.800986 2.645735 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186693 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056050 35 H 2.162105 4.182993 3.501930 1.090991 2.748682 36 H 2.167793 4.228174 2.671507 1.092981 3.441544 37 H 2.163269 4.700644 3.999739 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769318 3.741918 39 H 3.744261 3.893808 2.131707 3.594443 4.909596 40 H 5.172945 5.056530 3.427959 5.628660 6.493768 41 H 5.621731 5.718035 3.426279 5.354581 7.007305 42 H 4.941455 2.866093 3.708908 6.203339 5.552558 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752516 8.532475 6.954344 4.842800 46 H 4.582425 5.548945 6.333400 4.472184 3.733568 47 H 8.292700 8.715864 10.397186 8.668040 6.866040 48 H 7.061069 7.838662 8.701080 6.854997 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785502 0.000000 19 C 1.385044 2.785732 8.015122 0.000000 20 C 2.757846 1.391148 8.125669 2.427395 0.000000 21 C 3.402407 4.126870 6.925436 4.114316 4.741019 22 C 6.649694 7.239831 1.376705 8.011072 8.519499 23 C 2.366278 2.385785 8.641121 1.387349 1.386596 24 C 7.941823 7.779542 1.463873 9.287802 9.147634 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124062 9.107339 2.503344 10.490292 10.477606 27 C 8.196842 7.623728 2.482315 9.483276 8.981916 28 C 10.336200 10.121188 3.772431 11.691628 11.500082 29 C 9.524192 8.803314 3.759334 10.793261 10.149283 30 C 10.525039 9.993439 4.270586 11.838559 11.359673 31 C 11.874155 11.218446 5.693912 13.172233 12.572925 32 H 2.772188 3.861451 4.307438 4.003975 4.835609 33 H 4.134300 4.466943 3.700102 5.457682 5.718974 34 H 2.952151 4.199187 4.727621 4.237008 5.201400 35 H 4.537544 3.777302 4.084653 5.553784 4.932700 36 H 3.347193 2.967315 5.334158 4.130789 3.813584 37 H 4.554957 4.597895 4.284785 5.519391 5.551183 38 H 3.973646 2.853029 4.935050 5.020590 4.165142 39 H 3.352993 1.084759 6.559277 3.870454 2.148339 40 H 2.153570 3.868429 8.680830 1.082753 3.412962 41 H 3.841425 2.165383 8.883567 3.402265 1.083672 42 H 3.308338 4.620372 7.162577 3.951299 5.120880 43 H 7.562886 8.271686 2.221481 8.916129 9.540056 44 H 5.448911 4.657664 8.147961 5.913765 5.172897 45 H 9.206977 9.459180 2.733606 10.582729 10.810302 46 H 7.470490 6.707299 2.674824 8.704694 8.043933 47 H 11.248158 11.131644 4.647485 12.615484 12.512226 48 H 9.895995 8.927104 4.628949 11.105775 10.232503 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712757 8.830940 0.000000 24 C 8.029091 2.531775 9.800463 0.000000 25 C 2.088064 7.664244 5.218763 8.242293 0.000000 26 C 8.987829 3.009792 11.079722 1.404609 9.261132 27 C 8.383479 3.777861 9.803425 1.404076 8.288680 28 C 10.113506 4.392486 12.197023 2.426405 10.192423 29 C 9.578558 4.954244 11.045004 2.426765 9.313705 30 C 10.390708 5.209824 12.190142 2.806816 10.223979 31 C 11.664538 6.608725 13.464011 4.230154 11.363388 32 H 4.769425 4.220665 4.865483 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773159 3.893321 34 H 2.650004 4.435861 5.188562 6.038421 4.135338 35 H 6.311345 4.899526 5.688365 4.867000 6.504528 36 H 5.949460 5.809682 4.298320 6.363783 6.447317 37 H 6.865267 4.714136 5.933333 5.295417 7.529870 38 H 3.739829 5.586814 5.063216 5.681222 3.226183 39 H 4.610775 7.203543 3.373311 7.386080 4.187153 40 H 4.582142 8.530586 2.162913 10.014829 5.867919 41 H 5.564916 9.384274 2.144976 9.807307 5.253719 42 H 1.081380 6.874147 4.810137 8.374913 3.149134 43 H 7.545668 1.080707 9.799143 2.937994 8.440741 44 H 3.132634 8.506043 5.764050 8.849785 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474310 46 H 7.865912 4.051424 8.926232 2.148217 7.687791 47 H 10.908160 5.048811 13.172236 3.409707 11.036665 48 H 10.015842 5.899598 11.226521 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238255 6.895626 6.475933 7.220505 34 H 6.981257 6.634805 8.246198 7.954542 8.686317 35 H 6.245105 4.596583 7.173438 5.787743 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527782 5.374370 7.590608 6.620105 7.638408 38 H 6.928002 5.496705 7.831921 6.593302 7.692800 39 H 8.741977 7.057256 9.649941 8.147036 9.392504 40 H 11.161268 10.312500 12.409283 11.648635 12.641717 41 H 11.164344 9.507790 12.112835 10.597614 11.862480 42 H 9.276997 8.868908 10.477787 10.117390 10.870174 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765275 10.700644 9.688531 10.625080 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546919 3.311176 0.000000 34 H 10.062394 2.564431 1.776572 0.000000 35 H 8.219015 3.060415 4.288063 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512852 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879994 4.030822 2.562225 3.493755 3.465575 39 H 10.550970 4.312318 4.500840 4.652592 3.455858 40 H 14.000801 4.537020 6.138519 4.707662 6.436884 41 H 13.012939 5.811269 6.567304 6.204105 5.484937 42 H 12.187955 4.674234 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190728 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579955 6.829690 5.821927 6.887720 6.744692 46 H 4.593653 5.575168 4.868602 6.223852 3.671576 47 H 2.674519 8.946510 7.721004 9.032530 8.214597 48 H 2.673212 8.049073 7.047602 8.556585 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969344 4.805435 0.000000 39 H 3.120041 4.649624 2.380132 0.000000 40 H 4.944087 6.182856 5.997402 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157123 6.977051 4.550297 5.268854 4.181595 43 H 6.855972 5.696007 6.559564 8.254982 9.370034 44 H 7.140241 8.292000 3.748074 4.555456 6.653482 45 H 8.034872 6.819067 7.355560 9.204810 11.167894 46 H 5.409833 4.671596 4.716084 6.090202 9.581977 47 H 9.745261 8.545931 8.813002 10.686223 13.296657 48 H 7.740744 6.969862 6.781617 8.171280 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523215 0.000000 44 H 5.464737 4.165597 9.284408 0.000000 45 H 11.571455 9.171477 2.215261 10.154321 0.000000 46 H 8.520646 8.399931 4.799604 8.141211 4.297877 47 H 13.147736 11.232130 4.669340 11.549313 2.454356 48 H 10.575801 10.630547 6.335602 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935695 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678591046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000004116 -0.000002080 2 9 -0.000000175 -0.000003009 -0.000001996 3 9 0.000000298 0.000001950 -0.000002376 4 8 0.000000160 0.000001800 0.000000672 5 7 -0.000000309 -0.000001668 0.000003198 6 7 0.000000073 -0.000000249 -0.000001256 7 7 -0.000000032 0.000000254 0.000004167 8 7 -0.000000171 -0.000001787 0.000005046 9 7 0.000000361 0.000003343 0.000002274 10 6 0.000000043 0.000000020 -0.000000280 11 6 0.000000049 -0.000000492 -0.000002347 12 6 -0.000000197 -0.000001941 0.000001276 13 6 0.000000102 0.000000570 -0.000000796 14 6 0.000000272 0.000001458 -0.000003772 15 6 -0.000000172 -0.000001373 -0.000001775 16 6 -0.000000080 -0.000000998 -0.000001661 17 6 0.000000220 0.000002605 -0.000000636 18 6 -0.000000005 -0.000001489 -0.000000762 19 6 0.000000052 -0.000000556 -0.000002241 20 6 0.000000287 0.000003089 -0.000001061 21 6 -0.000000535 -0.000002406 0.000003448 22 6 -0.000000282 -0.000003639 -0.000001238 23 6 0.000000201 0.000001496 -0.000001865 24 6 -0.000000004 -0.000000493 -0.000000212 25 6 -0.000000424 0.000000109 0.000005637 26 6 -0.000000157 -0.000001707 0.000000207 27 6 0.000000235 0.000001735 0.000000083 28 6 -0.000000066 -0.000000719 0.000000671 29 6 0.000000367 0.000002723 0.000000881 30 6 0.000000260 0.000001525 0.000001006 31 6 -0.000000442 0.000002342 0.000002082 32 1 -0.000000031 -0.000001733 -0.000003175 33 1 -0.000000218 -0.000001945 0.000001957 34 1 -0.000000333 -0.000003372 0.000000521 35 1 0.000000365 0.000002735 -0.000002979 36 1 0.000000347 0.000002083 -0.000004175 37 1 0.000000309 0.000001056 -0.000005262 38 1 0.000000064 0.000001947 0.000002183 39 1 0.000000350 0.000003824 0.000000061 40 1 -0.000000033 -0.000001806 -0.000002855 41 1 0.000000451 0.000004696 -0.000000840 42 1 -0.000000424 -0.000004003 0.000002582 43 1 -0.000000406 -0.000004951 -0.000001108 44 1 -0.000000142 0.000001162 0.000006773 45 1 -0.000000317 -0.000003446 0.000000039 46 1 0.000000234 0.000002668 -0.000000203 47 1 -0.000000231 -0.000001714 0.000001187 48 1 0.000000322 0.000004421 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000046 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00217 0.00331 0.00509 0.00554 Eigenvalues --- 0.00720 0.00987 0.01355 0.01391 0.01520 Eigenvalues --- 0.01647 0.01804 0.01882 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02421 0.02472 0.02819 0.03704 0.03886 Eigenvalues --- 0.04852 0.05003 0.05168 0.05460 0.05628 Eigenvalues --- 0.05672 0.05916 0.06618 0.06698 0.07011 Eigenvalues --- 0.07703 0.08175 0.08379 0.09245 0.12791 Eigenvalues --- 0.14360 0.15313 0.15800 0.15973 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16037 Eigenvalues --- 0.16046 0.16081 0.16102 0.16377 0.17333 Eigenvalues --- 0.17924 0.19093 0.19322 0.21031 0.22031 Eigenvalues --- 0.22459 0.22860 0.23172 0.23719 0.23828 Eigenvalues --- 0.24178 0.24466 0.24704 0.24851 0.24969 Eigenvalues --- 0.25119 0.25449 0.26041 0.26359 0.27379 Eigenvalues --- 0.27645 0.28922 0.29316 0.30494 0.31582 Eigenvalues --- 0.32234 0.32732 0.33197 0.33811 0.34440 Eigenvalues --- 0.34498 0.34550 0.34612 0.34878 0.35314 Eigenvalues --- 0.35367 0.35383 0.35415 0.35534 0.35625 Eigenvalues --- 0.35717 0.35755 0.35849 0.36084 0.36165 Eigenvalues --- 0.36843 0.40323 0.41725 0.42370 0.42649 Eigenvalues --- 0.43089 0.43373 0.44827 0.45391 0.46019 Eigenvalues --- 0.46561 0.46706 0.47018 0.47352 0.47438 Eigenvalues --- 0.48025 0.48155 0.48499 0.50157 0.51068 Eigenvalues --- 0.52232 0.53058 0.54471 0.55155 0.59213 Eigenvalues --- 0.62619 0.65096 1.22183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.20522532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42587610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.700171D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561667 -1.047584 1.718909 3 9 0 -6.947795 -0.992666 -1.521987 4 8 0 -0.807759 0.398529 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586767 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428441 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824393 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400448 2.371652 1.469802 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138370 -0.425964 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707189 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683635 31 6 0 7.755720 0.335793 -1.260865 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388573 1.150084 1.200265 34 1 0 -1.755650 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399083 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067924 1.334590 -1.263357 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975990 -1.370749 0.872261 41 1 0 -5.105989 -0.185765 -3.169057 42 1 0 -3.784173 1.870328 2.347761 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189261 4.403717 -0.904963 45 1 0 5.064151 -0.542778 2.339072 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340670 48 1 0 5.451396 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562486 6.340301 2.859829 1.361121 8 N 6.986775 4.557883 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822808 9.619382 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869818 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432086 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141190 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174379 6.776872 25 C 6.931855 5.058498 6.174876 4.064824 2.089907 26 C 4.687709 8.734152 12.415698 6.486357 7.792306 27 C 4.985254 8.162598 11.110694 5.013456 7.062875 28 C 6.062621 10.025127 13.530508 7.443751 8.886006 29 C 6.297770 9.529672 12.338189 6.196078 8.251319 30 C 6.763654 10.391966 13.503879 7.326109 9.099925 31 C 8.182347 11.784568 14.765715 8.563967 10.370423 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432718 3.354458 2.058554 35 H 4.442599 4.960443 6.899673 2.520366 5.199144 36 H 4.846319 3.914398 5.431924 3.124690 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097641 4.559322 6.328972 0.973980 2.528263 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954293 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993187 5.760225 4.855195 2.130671 43 H 2.443860 6.819030 11.099272 6.059639 6.589887 44 H 7.884372 6.061358 6.605168 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212501 4.182407 6.530083 47 H 6.755821 10.860545 14.509653 8.450485 9.722045 48 H 7.127429 10.038849 12.483707 6.421638 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256877 2.548566 18 C 1.377986 6.117524 7.906388 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280863 3.858740 20 C 6.819292 4.602645 4.890932 13.600077 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531265 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995501 9.863140 4.835584 6.807087 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899382 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070268 2.592837 8.037839 31 C 6.469269 10.143880 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752223 5.346029 7.080578 9.273050 2.816441 36 H 4.023679 5.499989 6.754221 11.015105 2.759812 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848570 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558756 4.831005 11.546991 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550324 5.200331 5.515135 13.995550 4.713482 42 H 6.480820 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658628 7.724107 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244683 9.945074 5.638847 7.038273 46 H 2.461208 6.384402 8.546419 5.654464 5.008882 47 H 5.844826 9.812651 11.704496 3.497562 8.886343 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502999 17 C 3.561829 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842428 20 C 4.741513 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410253 22 C 3.907405 4.485447 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687952 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556640 5.516105 30 C 7.549432 8.155162 9.488343 7.656319 6.313021 31 C 8.920860 9.493146 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748683 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708908 6.203340 5.552557 43 H 4.942701 5.337201 7.144295 5.843048 3.495828 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126868 6.925435 4.114316 4.741017 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147638 25 C 4.567564 4.128005 7.414802 5.156952 4.759501 26 C 9.124061 9.107343 2.503344 10.490291 10.477610 27 C 8.196842 7.623732 2.482315 9.483276 8.981920 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524192 8.803318 3.759334 10.793261 10.149288 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727618 4.237007 5.201399 35 H 4.537546 3.777306 4.084654 5.553787 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620370 7.162574 3.951299 5.120878 43 H 7.562883 8.271687 2.221480 8.916126 9.540056 44 H 5.448912 4.657662 8.147962 5.913765 5.172895 45 H 9.206976 9.459184 2.733606 10.582728 10.810305 46 H 7.470490 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131649 4.647485 12.615484 12.512231 48 H 9.895995 8.927108 4.628948 11.105776 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830939 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987828 3.009792 11.079724 1.404609 9.261134 27 C 8.383475 3.777861 9.803428 1.404076 8.288676 28 C 10.113505 4.392486 12.197026 2.426404 10.192426 29 C 9.578553 4.954244 11.045008 2.426765 9.313701 30 C 10.390705 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608724 13.464013 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773157 3.893322 34 H 2.650004 4.435859 5.188560 6.038417 4.135338 35 H 6.311346 4.899526 5.688369 4.867001 6.504527 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586816 5.063217 5.681224 3.226182 39 H 4.610773 7.203547 3.373311 7.386085 4.187150 40 H 4.582143 8.530581 2.162913 10.014828 5.867920 41 H 5.564913 9.384276 2.144976 9.807313 5.253716 42 H 1.081380 6.874145 4.810136 8.374910 3.149133 43 H 7.545666 1.080707 9.799141 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474316 46 H 7.865906 4.051424 8.926235 2.148217 7.687784 47 H 10.908160 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226524 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238248 6.895625 6.475927 7.220501 34 H 6.981255 6.634800 8.246196 7.954537 8.686313 35 H 6.245106 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524401 8.674141 37 H 6.527782 5.374373 7.590607 6.620108 7.638409 38 H 6.928006 5.496705 7.831925 6.593301 7.692802 39 H 8.741983 7.057262 9.649948 8.147042 9.392510 40 H 11.161266 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112842 10.597621 11.862487 42 H 9.276996 8.868903 10.477785 10.117385 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765272 10.700648 9.688528 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311177 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652592 3.455862 40 H 14.000799 4.537018 6.138519 4.707661 6.436887 41 H 13.012946 5.811267 6.567303 6.204104 5.484942 42 H 12.187949 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190726 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887719 6.744692 46 H 4.593652 5.575169 4.868594 6.223846 3.671579 47 H 2.674519 8.946510 7.721004 9.032528 8.214597 48 H 2.673212 8.049073 7.047594 8.556579 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944090 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181596 43 H 6.855972 5.696007 6.559567 8.254985 9.370029 44 H 7.140239 8.291999 3.748073 4.555453 6.653483 45 H 8.034871 6.819065 7.355566 9.204816 11.167891 46 H 5.409836 4.671600 4.716081 6.090207 9.581977 47 H 9.745261 8.545930 8.813007 10.686230 13.296655 48 H 7.740746 6.969865 6.781615 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571460 9.171477 2.215260 10.154328 0.000000 46 H 8.520652 8.399924 4.799604 8.141205 4.297877 47 H 13.147742 11.232128 4.669340 11.549319 2.454356 48 H 10.575809 10.630540 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679125271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2825 2625. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000004088 -0.000002108 2 9 -0.000000215 -0.000002984 -0.000002064 3 9 0.000000244 0.000001948 -0.000002398 4 8 0.000000141 0.000001788 0.000000687 5 7 -0.000000386 -0.000001625 0.000003279 6 7 0.000000089 -0.000000208 -0.000001305 7 7 -0.000000077 0.000000174 0.000004244 8 7 -0.000000234 -0.000001757 0.000005106 9 7 0.000000307 0.000003337 0.000002301 10 6 0.000000011 0.000000024 -0.000000255 11 6 0.000000088 -0.000000481 -0.000002322 12 6 -0.000000175 -0.000001885 0.000001302 13 6 0.000000051 0.000000522 -0.000000828 14 6 0.000000285 0.000001473 -0.000003765 15 6 -0.000000223 -0.000001430 -0.000001705 16 6 -0.000000011 -0.000000990 -0.000001652 17 6 0.000000294 0.000002602 -0.000000540 18 6 0.000000154 -0.000001464 -0.000000768 19 6 0.000000093 -0.000000556 -0.000002200 20 6 0.000000302 0.000003106 -0.000001106 21 6 -0.000000383 -0.000002521 0.000003390 22 6 -0.000000327 -0.000003663 -0.000001314 23 6 0.000000206 0.000001485 -0.000001850 24 6 -0.000000061 -0.000000493 -0.000000292 25 6 -0.000000370 0.000000162 0.000005535 26 6 -0.000000438 -0.000001772 0.000000203 27 6 0.000000161 0.000001712 0.000000296 28 6 -0.000000100 -0.000000777 0.000001157 29 6 -0.000000082 0.000002663 0.000000650 30 6 0.000000103 0.000001498 0.000001006 31 6 0.000000248 0.000002494 0.000001779 32 1 -0.000000007 -0.000001727 -0.000003180 33 1 -0.000000253 -0.000001969 0.000001961 34 1 -0.000000316 -0.000003360 0.000000507 35 1 0.000000364 0.000002724 -0.000002985 36 1 0.000000356 0.000002090 -0.000004172 37 1 0.000000306 0.000001053 -0.000005268 38 1 0.000000073 0.000001940 0.000002140 39 1 0.000000345 0.000003829 0.000000061 40 1 -0.000000047 -0.000001809 -0.000002855 41 1 0.000000447 0.000004696 -0.000000845 42 1 -0.000000430 -0.000004017 0.000002584 43 1 -0.000000415 -0.000004952 -0.000001092 44 1 -0.000000149 0.000001214 0.000006738 45 1 -0.000000262 -0.000003422 0.000000003 46 1 0.000000293 0.000002673 -0.000000206 47 1 -0.000000126 -0.000001690 0.000001205 48 1 0.000000386 0.000004434 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000042 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00328 0.00509 0.00556 Eigenvalues --- 0.00721 0.00987 0.01355 0.01391 0.01520 Eigenvalues --- 0.01647 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02225 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02421 0.02472 0.02819 0.03698 0.03885 Eigenvalues --- 0.04855 0.05002 0.05178 0.05460 0.05628 Eigenvalues --- 0.05672 0.05916 0.06618 0.06701 0.07012 Eigenvalues --- 0.07701 0.08177 0.08383 0.09245 0.12792 Eigenvalues --- 0.14362 0.15311 0.15796 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16036 Eigenvalues --- 0.16048 0.16079 0.16095 0.16376 0.17334 Eigenvalues --- 0.17931 0.19090 0.19328 0.21025 0.22031 Eigenvalues --- 0.22465 0.22858 0.23169 0.23725 0.23827 Eigenvalues --- 0.24182 0.24469 0.24710 0.24863 0.24970 Eigenvalues --- 0.25117 0.25450 0.26042 0.26361 0.27377 Eigenvalues --- 0.27648 0.28915 0.29315 0.30495 0.31584 Eigenvalues --- 0.32239 0.32728 0.33191 0.33812 0.34441 Eigenvalues --- 0.34499 0.34550 0.34613 0.34879 0.35315 Eigenvalues --- 0.35369 0.35386 0.35415 0.35535 0.35628 Eigenvalues --- 0.35717 0.35765 0.35843 0.36086 0.36154 Eigenvalues --- 0.36848 0.40314 0.41679 0.42362 0.42599 Eigenvalues --- 0.43083 0.43527 0.44865 0.45393 0.46035 Eigenvalues --- 0.46563 0.46703 0.47012 0.47343 0.47442 Eigenvalues --- 0.48020 0.48150 0.48487 0.50171 0.51271 Eigenvalues --- 0.52268 0.53062 0.54483 0.55163 0.59222 Eigenvalues --- 0.62582 0.65044 1.22093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.00705052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42055909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.594065D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947795 -0.992665 -1.521987 4 8 0 -0.807760 0.398529 -1.194511 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794535 0.586766 -1.735848 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795985 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415489 -0.932905 28 6 0 6.369734 -0.127331 0.707190 29 6 0 5.359253 -0.116867 -1.500659 30 6 0 6.491203 0.029706 -0.683635 31 6 0 7.755721 0.335792 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368897 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975991 -1.370746 0.872261 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870325 2.347763 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064149 -0.542771 2.339073 46 1 0 3.254120 -0.529265 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004604 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835088 4.799754 2.196674 9 N 9.349130 12.933761 15.822809 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997546 4.858938 24 C 3.975540 7.679560 11.131350 5.174380 6.776871 25 C 6.931854 5.058495 6.174876 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792303 27 C 4.985254 8.162599 11.110695 5.013457 7.062877 28 C 6.062620 10.025127 13.530507 7.443750 8.886004 29 C 6.297770 9.529673 12.338189 6.196080 8.251321 30 C 6.763654 10.391966 13.503879 7.326109 9.099926 31 C 8.182347 11.784569 14.765716 8.563968 10.370424 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589886 44 H 7.884372 6.061355 6.605167 4.668719 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887810 46 H 4.928049 7.580807 10.212502 4.182411 6.530087 47 H 6.755821 10.860545 14.509652 8.450484 9.722042 48 H 7.127429 10.038850 12.483708 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295653 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819292 4.602646 4.890934 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107206 4.835921 5.722694 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816441 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242480 3.558759 4.831008 11.546991 2.716234 40 H 7.614925 5.836483 5.196889 15.126219 4.719978 41 H 7.550323 5.200333 5.515138 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361953 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384408 8.546425 5.654465 5.008884 47 H 5.844826 9.812648 11.704492 3.497562 8.886342 48 H 4.853919 8.325644 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516104 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748683 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548941 6.333402 4.472185 3.733568 47 H 8.292700 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838658 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925434 4.114315 4.741019 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124060 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572930 32 H 2.772186 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777305 4.084654 5.553788 4.932704 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620371 7.162573 3.951297 5.120880 43 H 7.562883 8.271686 2.221480 8.916125 9.540056 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206974 9.459182 2.733605 10.582726 10.810304 46 H 7.470492 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113503 4.392485 12.197025 2.426404 10.192424 29 C 9.578555 4.954243 11.045008 2.426765 9.313705 30 C 10.390705 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464014 4.230153 11.363389 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773156 3.893322 34 H 2.650004 4.435857 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688369 4.867001 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529870 38 H 3.739830 5.586817 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373312 7.386085 4.187153 40 H 4.582140 8.530581 2.162913 10.014828 5.867917 41 H 5.564916 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874142 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865910 4.051424 8.926236 2.148217 7.687791 47 H 10.908156 5.048811 13.172237 3.409707 11.036667 48 H 10.015838 5.899597 11.226526 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238249 6.895623 6.475928 7.220500 34 H 6.981251 6.634799 8.246192 7.954536 8.686311 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374371 7.590608 6.620107 7.638409 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276992 8.868903 10.477781 10.117386 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765277 10.700647 9.688532 10.625083 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550976 4.312316 4.500840 4.652592 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681924 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887714 6.744693 46 H 4.593653 5.575168 4.868597 6.223847 3.671577 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047595 8.556579 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696007 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555456 6.653480 45 H 8.034872 6.819068 7.355564 9.204814 11.167890 46 H 5.409834 4.671597 4.716086 6.090208 9.581979 47 H 9.745261 8.545931 8.813006 10.686228 13.296654 48 H 7.740744 6.969863 6.781619 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520653 8.399927 4.799604 8.141212 4.297877 47 H 13.147741 11.232124 4.669340 11.549317 2.454356 48 H 10.575810 10.630543 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679414952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000004110 -0.000002100 2 9 -0.000000181 -0.000002998 -0.000002050 3 9 0.000000251 0.000001946 -0.000002391 4 8 0.000000159 0.000001837 0.000000698 5 7 -0.000000378 -0.000001658 0.000003247 6 7 0.000000033 -0.000000244 -0.000001289 7 7 -0.000000008 0.000000196 0.000004197 8 7 -0.000000242 -0.000001757 0.000005087 9 7 0.000000271 0.000003319 0.000002320 10 6 -0.000000009 0.000000026 -0.000000273 11 6 0.000000089 -0.000000482 -0.000002328 12 6 -0.000000195 -0.000001890 0.000001260 13 6 0.000000048 0.000000554 -0.000000817 14 6 0.000000274 0.000001463 -0.000003771 15 6 -0.000000149 -0.000001387 -0.000001744 16 6 -0.000000005 -0.000000979 -0.000001660 17 6 0.000000279 0.000002599 -0.000000554 18 6 0.000000060 -0.000001473 -0.000000774 19 6 0.000000070 -0.000000559 -0.000002216 20 6 0.000000304 0.000003103 -0.000001098 21 6 -0.000000409 -0.000002470 0.000003388 22 6 -0.000000293 -0.000003647 -0.000001271 23 6 0.000000207 0.000001490 -0.000001856 24 6 -0.000000039 -0.000000496 -0.000000245 25 6 -0.000000395 0.000000117 0.000005601 26 6 -0.000000329 -0.000001739 0.000000169 27 6 0.000000166 0.000001708 0.000000245 28 6 -0.000000097 -0.000000763 0.000001057 29 6 0.000000045 0.000002677 0.000000685 30 6 0.000000112 0.000001489 0.000001060 31 6 0.000000136 0.000002485 0.000001827 32 1 -0.000000026 -0.000001734 -0.000003178 33 1 -0.000000252 -0.000001965 0.000001952 34 1 -0.000000319 -0.000003369 0.000000519 35 1 0.000000360 0.000002725 -0.000002973 36 1 0.000000358 0.000002087 -0.000004175 37 1 0.000000306 0.000001053 -0.000005266 38 1 0.000000077 0.000001924 0.000002165 39 1 0.000000332 0.000003820 0.000000064 40 1 -0.000000047 -0.000001809 -0.000002856 41 1 0.000000447 0.000004696 -0.000000844 42 1 -0.000000439 -0.000004011 0.000002608 43 1 -0.000000404 -0.000004953 -0.000001080 44 1 -0.000000143 0.000001193 0.000006745 45 1 -0.000000270 -0.000003432 0.000000015 46 1 0.000000272 0.000002676 -0.000000217 47 1 -0.000000161 -0.000001697 0.000001171 48 1 0.000000386 0.000004438 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006745 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 Trust test= 0.00D+00 RLast= 8.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00509 0.00557 Eigenvalues --- 0.00721 0.00988 0.01355 0.01391 0.01520 Eigenvalues --- 0.01647 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02421 0.02472 0.02819 0.03703 0.03887 Eigenvalues --- 0.04852 0.05001 0.05176 0.05461 0.05628 Eigenvalues --- 0.05672 0.05916 0.06623 0.06701 0.07009 Eigenvalues --- 0.07704 0.08175 0.08385 0.09245 0.12790 Eigenvalues --- 0.14361 0.15304 0.15787 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16037 Eigenvalues --- 0.16051 0.16077 0.16094 0.16375 0.17335 Eigenvalues --- 0.17927 0.19090 0.19327 0.21029 0.22031 Eigenvalues --- 0.22466 0.22846 0.23170 0.23729 0.23830 Eigenvalues --- 0.24187 0.24472 0.24717 0.24870 0.24972 Eigenvalues --- 0.25113 0.25453 0.26046 0.26365 0.27375 Eigenvalues --- 0.27646 0.28906 0.29330 0.30502 0.31555 Eigenvalues --- 0.32229 0.32727 0.33185 0.33819 0.34439 Eigenvalues --- 0.34499 0.34550 0.34613 0.34879 0.35318 Eigenvalues --- 0.35370 0.35385 0.35416 0.35535 0.35632 Eigenvalues --- 0.35719 0.35773 0.35844 0.36088 0.36147 Eigenvalues --- 0.36846 0.40302 0.41654 0.42361 0.42547 Eigenvalues --- 0.43123 0.43543 0.44894 0.45391 0.46023 Eigenvalues --- 0.46572 0.46704 0.47014 0.47336 0.47442 Eigenvalues --- 0.48019 0.48161 0.48470 0.50174 0.51464 Eigenvalues --- 0.52291 0.53067 0.54487 0.55165 0.59207 Eigenvalues --- 0.62550 0.64980 1.22062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.49710343D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42154842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.102532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807760 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138368 -0.425962 1.262439 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369734 -0.127331 0.707192 29 6 0 5.359253 -0.116864 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381672 -0.694408 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784169 1.870327 2.347762 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064148 -0.542774 2.339073 46 1 0 3.254121 -0.529261 -1.559050 47 1 0 7.242932 -0.013656 1.340673 48 1 0 5.451398 0.004608 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822812 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792302 27 C 4.985254 8.162597 11.110697 5.013458 7.062875 28 C 6.062620 10.025124 13.530508 7.443752 8.886002 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503881 7.326111 9.099924 31 C 8.182347 11.784566 14.765718 8.563969 10.370422 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431926 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638281 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917485 7.887810 46 H 4.928049 7.580805 10.212504 4.182411 6.530084 47 H 6.755821 10.860542 14.509653 8.450486 9.722041 48 H 7.127429 10.038848 12.483711 6.421641 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819293 4.602645 4.890932 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899378 3.515399 7.935417 29 C 4.222036 8.044968 10.217630 3.514481 7.023153 30 C 5.079138 8.970450 11.070266 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123123 9.902051 1.933723 39 H 5.242483 3.558757 4.831007 11.546995 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995555 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384405 8.546422 5.654465 5.008883 47 H 5.844826 9.812649 11.704491 3.497562 8.886342 48 H 4.853919 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548938 6.333403 4.472187 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567562 4.128006 7.414803 5.156950 4.759501 26 C 9.124058 9.107343 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237007 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130796 3.813587 37 H 4.554959 4.597896 4.284787 5.519394 5.551185 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951297 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043941 47 H 11.248156 11.131650 4.647485 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803430 1.404076 8.288678 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045010 2.426765 9.313703 30 C 10.390702 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464016 4.230153 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226183 39 H 4.610774 7.203548 3.373312 7.386087 4.187152 40 H 4.582141 8.530579 2.162912 10.014827 5.867917 41 H 5.564914 9.384276 2.144977 9.807315 5.253716 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474313 46 H 7.865907 4.051424 8.926238 2.148217 7.687788 47 H 10.908155 5.048811 13.172238 3.409707 11.036667 48 H 10.015835 5.899597 11.226528 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238246 6.895621 6.475924 7.220498 34 H 6.981248 6.634796 8.246190 7.954533 8.686308 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928007 5.496707 7.831926 6.593304 7.692804 39 H 8.741985 7.057265 9.649950 8.147045 9.392514 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164351 9.507800 12.112844 10.597625 11.862491 42 H 9.276989 8.868900 10.477779 10.117382 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765275 10.700648 9.688530 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550980 4.312315 4.500840 4.652592 3.455863 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567303 6.204105 5.484945 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887712 6.744693 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214598 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181594 43 H 6.855972 5.696007 6.559569 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819068 7.355566 9.204817 11.167887 46 H 5.409835 4.671600 4.716085 6.090211 9.581979 47 H 9.745262 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969865 6.781618 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171469 2.215260 10.154326 0.000000 46 H 8.520657 8.399924 4.799604 8.141209 4.297877 47 H 13.147744 11.232122 4.669340 11.549318 2.454356 48 H 10.575814 10.630539 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680070336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2285 2045. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000004105 -0.000002058 2 9 -0.000000200 -0.000002994 -0.000002024 3 9 0.000000266 0.000001949 -0.000002387 4 8 0.000000152 0.000001771 0.000000678 5 7 -0.000000309 -0.000001682 0.000003282 6 7 0.000000049 -0.000000228 -0.000001268 7 7 -0.000000068 0.000000228 0.000004198 8 7 -0.000000184 -0.000001723 0.000005023 9 7 0.000000210 0.000003311 0.000002348 10 6 0.000000007 0.000000026 -0.000000258 11 6 0.000000070 -0.000000489 -0.000002339 12 6 -0.000000190 -0.000001899 0.000001290 13 6 0.000000080 0.000000544 -0.000000854 14 6 0.000000282 0.000001472 -0.000003771 15 6 -0.000000098 -0.000001388 -0.000001781 16 6 -0.000000024 -0.000000996 -0.000001651 17 6 0.000000264 0.000002600 -0.000000567 18 6 -0.000000002 -0.000001490 -0.000000815 19 6 0.000000057 -0.000000560 -0.000002222 20 6 0.000000310 0.000003102 -0.000001085 21 6 -0.000000455 -0.000002470 0.000003391 22 6 -0.000000292 -0.000003653 -0.000001271 23 6 0.000000208 0.000001493 -0.000001866 24 6 -0.000000038 -0.000000498 -0.000000212 25 6 -0.000000443 0.000000140 0.000005620 26 6 -0.000000276 -0.000001735 0.000000178 27 6 0.000000141 0.000001714 0.000000212 28 6 -0.000000117 -0.000000768 0.000001016 29 6 0.000000085 0.000002692 0.000000690 30 6 0.000000071 0.000001479 0.000001121 31 6 0.000000245 0.000002499 0.000001773 32 1 -0.000000023 -0.000001733 -0.000003174 33 1 -0.000000236 -0.000001963 0.000001959 34 1 -0.000000318 -0.000003365 0.000000520 35 1 0.000000365 0.000002728 -0.000002978 36 1 0.000000351 0.000002090 -0.000004175 37 1 0.000000305 0.000001054 -0.000005266 38 1 0.000000065 0.000001948 0.000002155 39 1 0.000000345 0.000003828 0.000000062 40 1 -0.000000046 -0.000001809 -0.000002855 41 1 0.000000449 0.000004695 -0.000000841 42 1 -0.000000438 -0.000004031 0.000002615 43 1 -0.000000407 -0.000004953 -0.000001077 44 1 -0.000000137 0.000001187 0.000006753 45 1 -0.000000279 -0.000003428 0.000000016 46 1 0.000000263 0.000002668 -0.000000218 47 1 -0.000000167 -0.000001694 0.000001172 48 1 0.000000381 0.000004433 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000025 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 Trust test= 0.00D+00 RLast= 5.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00559 Eigenvalues --- 0.00722 0.00988 0.01355 0.01391 0.01520 Eigenvalues --- 0.01647 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02421 0.02473 0.02820 0.03700 0.03887 Eigenvalues --- 0.04854 0.05001 0.05182 0.05460 0.05628 Eigenvalues --- 0.05672 0.05915 0.06621 0.06703 0.07006 Eigenvalues --- 0.07704 0.08176 0.08386 0.09245 0.12789 Eigenvalues --- 0.14355 0.15298 0.15772 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16015 0.16037 Eigenvalues --- 0.16055 0.16076 0.16094 0.16376 0.17338 Eigenvalues --- 0.17933 0.19091 0.19330 0.21026 0.22032 Eigenvalues --- 0.22468 0.22838 0.23167 0.23729 0.23831 Eigenvalues --- 0.24189 0.24473 0.24725 0.24872 0.24974 Eigenvalues --- 0.25111 0.25452 0.26049 0.26364 0.27369 Eigenvalues --- 0.27653 0.28896 0.29318 0.30500 0.31543 Eigenvalues --- 0.32226 0.32722 0.33183 0.33824 0.34438 Eigenvalues --- 0.34499 0.34550 0.34613 0.34878 0.35318 Eigenvalues --- 0.35371 0.35383 0.35417 0.35535 0.35634 Eigenvalues --- 0.35721 0.35782 0.35850 0.36090 0.36143 Eigenvalues --- 0.36841 0.40312 0.41653 0.42368 0.42497 Eigenvalues --- 0.43126 0.43566 0.44907 0.45392 0.46020 Eigenvalues --- 0.46571 0.46705 0.47011 0.47342 0.47442 Eigenvalues --- 0.48028 0.48160 0.48448 0.50169 0.51636 Eigenvalues --- 0.52322 0.53074 0.54491 0.55171 0.59194 Eigenvalues --- 0.62526 0.65017 1.22072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.80607756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41603559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.091951D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561665 -1.047580 1.718910 3 9 0 -6.947797 -0.992664 -1.521982 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214903 8 7 0 -3.938695 3.410092 0.846410 9 7 0 8.794536 0.586767 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250643 12 6 0 -1.428438 0.829434 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970283 15 6 0 0.517466 -1.308914 0.858053 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121279 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400446 2.371650 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172202 26 6 0 5.138367 -0.425957 1.262439 27 6 0 4.132251 -0.415492 -0.932904 28 6 0 6.369733 -0.127327 0.707193 29 6 0 5.359254 -0.116869 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969851 1.007714 33 1 0 -0.388570 1.150084 1.200260 34 1 0 -1.755644 0.368897 2.023098 35 1 0 -0.120341 -1.965570 -1.733715 36 1 0 -1.752280 -2.572953 -1.399088 37 1 0 -0.343100 -3.381672 -0.694410 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872265 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784168 1.870325 2.347763 43 1 0 3.092611 -1.056656 3.208755 44 1 0 -3.189264 4.403717 -0.904959 45 1 0 5.064146 -0.542764 2.339074 46 1 0 3.254123 -0.529270 -1.559051 47 1 0 7.242930 -0.013647 1.340674 48 1 0 5.451400 0.004598 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053673 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123540 4.945224 7 N 5.805429 4.562482 6.340300 2.859831 1.361122 8 N 6.986772 4.557877 5.835086 4.799753 2.196674 9 N 9.349130 12.933759 15.822812 9.619385 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367366 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141187 5.030174 5.800981 23 C 7.481183 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931854 5.058493 6.174875 4.064826 2.089908 26 C 4.687708 8.734148 12.415696 6.486357 7.792299 27 C 4.985254 8.162598 11.110698 5.013460 7.062877 28 C 6.062620 10.025124 13.530508 7.443751 8.886000 29 C 6.297770 9.529672 12.338192 6.196082 8.251321 30 C 6.763654 10.391964 13.503881 7.326111 9.099924 31 C 8.182347 11.784567 14.765719 8.563970 10.370423 32 H 2.792844 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160725 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899676 2.520366 5.199145 36 H 4.846319 3.914404 5.431926 3.124687 5.125770 37 H 3.964988 4.650943 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954290 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638279 2.993180 5.760224 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059640 6.589884 44 H 7.884372 6.061354 6.605166 4.668719 3.130922 45 H 4.404922 8.662798 12.625250 6.917483 7.887804 46 H 4.928049 7.580807 10.212506 4.182415 6.530090 47 H 6.755821 10.860541 14.509652 8.450484 9.722037 48 H 7.127429 10.038850 12.483713 6.421644 8.674010 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539524 16 C 5.548921 4.139329 4.254442 12.994399 2.566520 17 C 5.484112 3.630270 4.466479 12.256881 2.548566 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600082 3.841631 21 C 6.177425 2.211266 1.325403 12.734974 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531269 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594111 1.327919 1.355651 12.343826 4.069052 26 C 3.742677 7.995496 9.863133 4.835585 6.807084 27 C 2.837544 6.984257 9.107207 4.835921 5.722694 28 C 4.879112 8.940680 10.899376 3.515399 7.935416 29 C 4.222035 8.044972 10.217634 3.514481 7.023154 30 C 5.079138 8.970450 11.070267 2.592838 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067215 3.309088 3.924178 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242482 3.558760 4.831008 11.546996 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719977 41 H 7.550325 5.200333 5.515137 13.995555 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897774 43 H 3.361953 7.264599 8.658624 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244674 9.945062 5.638848 7.038269 46 H 2.461208 6.384413 8.546428 5.654465 5.008886 47 H 5.844826 9.812645 11.704487 3.497563 8.886340 48 H 4.853919 8.325647 10.558222 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687945 8.310172 6.611824 4.721850 27 C 5.227209 6.046807 7.132304 5.283691 4.131877 28 C 7.355722 7.865972 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411082 6.556639 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552553 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752508 8.532473 6.954346 4.842800 46 H 4.582426 5.548942 6.333405 4.472185 3.733568 47 H 8.292700 8.715857 10.397186 8.668042 6.866040 48 H 7.061069 7.838658 8.701085 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402404 4.126869 6.925432 4.114313 4.741018 22 C 6.649689 7.239832 1.376705 8.011066 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567561 4.128007 7.414803 5.156949 4.759502 26 C 9.124058 9.107342 2.503343 10.490288 10.477609 27 C 8.196843 7.623736 2.482315 9.483278 8.981924 28 C 10.336197 10.121193 3.772430 11.691626 11.500087 29 C 9.524193 8.803322 3.759334 10.793263 10.149293 30 C 10.525039 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952152 4.199188 4.727612 4.237008 5.201401 35 H 4.537550 3.777308 4.084654 5.553791 4.932707 36 H 3.347200 2.967315 5.334159 4.130797 3.813586 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620371 7.162570 3.951295 5.120879 43 H 7.562880 8.271686 2.221480 8.916122 9.540055 44 H 5.448909 4.657664 8.147963 5.913762 5.172896 45 H 9.206971 9.459182 2.733605 10.582723 10.810303 46 H 7.470494 6.707308 2.674824 8.704699 8.043944 47 H 11.248155 11.131649 4.647485 12.615481 12.512230 48 H 9.895998 8.927114 4.628948 11.105780 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987820 3.009791 11.079722 1.404608 9.261129 27 C 8.383477 3.777860 9.803431 1.404076 8.288682 28 C 10.113498 4.392485 12.197025 2.426404 10.192422 29 C 9.578555 4.954243 11.045011 2.426765 9.313708 30 C 10.390703 5.209824 12.190147 2.806816 10.223979 31 C 11.664533 6.608725 13.464016 4.230153 11.363389 32 H 4.769425 4.220664 4.865480 5.680619 5.927855 33 H 3.261330 3.777206 6.106376 4.773153 3.893322 34 H 2.650004 4.435852 5.188562 6.038411 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298325 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295420 7.529870 38 H 3.739830 5.586818 5.063216 5.681227 3.226184 39 H 4.610775 7.203547 3.373312 7.386087 4.187154 40 H 4.582139 8.530578 2.162912 10.014827 5.867915 41 H 5.564915 9.384275 2.144977 9.807314 5.253718 42 H 1.081380 6.874139 4.810135 8.374905 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994373 2.702508 11.292805 2.164357 9.474306 46 H 7.865912 4.051424 8.926240 2.148217 7.687796 47 H 10.908151 5.048811 13.172237 3.409708 11.036663 48 H 10.015840 5.899597 11.226530 3.410439 9.561484 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747591 5.238248 6.895618 6.475926 7.220497 34 H 6.981245 6.634796 8.246187 7.954534 8.686307 35 H 6.245106 4.596583 7.173439 5.787744 6.985436 36 H 7.692485 6.284876 8.739829 7.524399 8.674141 37 H 6.527785 5.374371 7.590611 6.620107 7.638410 38 H 6.928005 5.496711 7.831925 6.593307 7.692805 39 H 8.741983 7.057267 9.649949 8.147046 9.392514 40 H 11.161262 10.312501 12.409279 11.648636 12.641716 41 H 11.164350 9.507801 12.112843 10.597626 11.862491 42 H 9.276986 8.868902 10.477776 10.117384 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867765 8.765280 10.700645 9.688536 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311180 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312314 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707663 6.436891 41 H 13.012951 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585017 5.190719 5.964662 44 H 11.681926 6.870206 4.781418 5.187346 7.118493 45 H 4.579955 6.829689 5.821919 6.887707 6.744694 46 H 4.593653 5.575168 4.868597 6.223846 3.671576 47 H 2.674519 8.946510 7.720996 9.032517 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944095 6.182860 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559569 8.254985 9.370025 44 H 7.140239 8.292000 3.748075 4.555457 6.653478 45 H 8.034873 6.819071 7.355563 9.204815 11.167886 46 H 5.409833 4.671596 4.716091 6.090214 9.581981 47 H 9.745263 8.545935 8.813005 10.686230 13.296652 48 H 7.740744 6.969862 6.781623 8.171292 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523205 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171463 2.215261 10.154319 0.000000 46 H 8.520659 8.399928 4.799604 8.141218 4.297877 47 H 13.147743 11.232118 4.669340 11.549313 2.454356 48 H 10.575816 10.630543 6.335601 9.838788 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680290727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2349 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000004124 -0.000002046 2 9 -0.000000175 -0.000003010 -0.000001998 3 9 0.000000252 0.000001945 -0.000002389 4 8 0.000000123 0.000001884 0.000000715 5 7 -0.000000265 -0.000001473 0.000002918 6 7 -0.000000032 -0.000000259 -0.000001245 7 7 -0.000000217 0.000000141 0.000004432 8 7 -0.000000497 -0.000001547 0.000005086 9 7 0.000000204 0.000003305 0.000002352 10 6 -0.000000011 0.000000052 -0.000000253 11 6 0.000000060 -0.000000489 -0.000002333 12 6 -0.000000239 -0.000001814 0.000001297 13 6 0.000000075 0.000000550 -0.000000887 14 6 0.000000282 0.000001468 -0.000003775 15 6 -0.000000002 -0.000001349 -0.000001841 16 6 0.000000018 -0.000000968 -0.000001696 17 6 0.000000258 0.000002594 -0.000000542 18 6 -0.000000162 -0.000001509 -0.000000876 19 6 0.000000017 -0.000000571 -0.000002217 20 6 0.000000324 0.000003099 -0.000001066 21 6 -0.000000248 -0.000002740 0.000003543 22 6 -0.000000284 -0.000003654 -0.000001171 23 6 0.000000229 0.000001507 -0.000001905 24 6 -0.000000038 -0.000000503 -0.000000180 25 6 -0.000000037 -0.000000034 0.000005448 26 6 -0.000000028 -0.000001688 0.000000246 27 6 0.000000188 0.000001738 -0.000000007 28 6 -0.000000072 -0.000000722 0.000000662 29 6 0.000000400 0.000002734 0.000000861 30 6 0.000000161 0.000001494 0.000001114 31 6 -0.000000138 0.000002417 0.000001941 32 1 -0.000000028 -0.000001744 -0.000003169 33 1 -0.000000284 -0.000001983 0.000001954 34 1 -0.000000313 -0.000003379 0.000000523 35 1 0.000000358 0.000002723 -0.000002969 36 1 0.000000358 0.000002088 -0.000004174 37 1 0.000000305 0.000001052 -0.000005266 38 1 0.000000104 0.000001885 0.000002151 39 1 0.000000319 0.000003813 0.000000079 40 1 -0.000000048 -0.000001811 -0.000002847 41 1 0.000000448 0.000004694 -0.000000832 42 1 -0.000000494 -0.000004020 0.000002664 43 1 -0.000000374 -0.000004951 -0.000001051 44 1 -0.000000187 0.000001235 0.000006742 45 1 -0.000000322 -0.000003448 0.000000054 46 1 0.000000217 0.000002664 -0.000000208 47 1 -0.000000246 -0.000001714 0.000001170 48 1 0.000000326 0.000004422 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006742 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000034 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 Trust test= 0.00D+00 RLast= 9.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00329 0.00510 0.00558 Eigenvalues --- 0.00721 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01647 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02321 Eigenvalues --- 0.02422 0.02473 0.02820 0.03702 0.03886 Eigenvalues --- 0.04853 0.05001 0.05177 0.05461 0.05628 Eigenvalues --- 0.05672 0.05918 0.06620 0.06704 0.07017 Eigenvalues --- 0.07705 0.08177 0.08386 0.09244 0.12791 Eigenvalues --- 0.14363 0.15297 0.15782 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16015 0.16038 Eigenvalues --- 0.16053 0.16076 0.16097 0.16372 0.17337 Eigenvalues --- 0.17926 0.19087 0.19332 0.21018 0.22032 Eigenvalues --- 0.22464 0.22844 0.23171 0.23732 0.23829 Eigenvalues --- 0.24188 0.24473 0.24723 0.24874 0.24973 Eigenvalues --- 0.25113 0.25454 0.26050 0.26367 0.27375 Eigenvalues --- 0.27653 0.28889 0.29328 0.30505 0.31534 Eigenvalues --- 0.32222 0.32729 0.33176 0.33835 0.34440 Eigenvalues --- 0.34503 0.34550 0.34614 0.34878 0.35314 Eigenvalues --- 0.35371 0.35382 0.35418 0.35535 0.35635 Eigenvalues --- 0.35723 0.35782 0.35858 0.36091 0.36163 Eigenvalues --- 0.36835 0.40329 0.41670 0.42370 0.42621 Eigenvalues --- 0.43113 0.43436 0.44882 0.45397 0.46023 Eigenvalues --- 0.46597 0.46716 0.47041 0.47342 0.47435 Eigenvalues --- 0.48020 0.48177 0.48437 0.50146 0.51546 Eigenvalues --- 0.52277 0.53072 0.54477 0.55170 0.59240 Eigenvalues --- 0.62523 0.65059 1.22081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.78854352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42391507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.188146D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992666 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368899 2.023098 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975989 -1.370747 0.872264 41 1 0 -5.105991 -0.185767 -3.169055 42 1 0 -3.784169 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904964 45 1 0 5.064149 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242932 -0.013659 1.340672 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784566 14.765718 8.563968 10.370423 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443859 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917486 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328953 4.134774 11.886606 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254445 12.994399 2.566520 17 C 5.484112 3.630268 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697245 14.280864 3.858739 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567641 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995501 9.863138 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924178 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831007 11.546995 2.716234 40 H 7.614924 5.836483 5.196890 15.126218 4.719977 41 H 7.550325 5.200331 5.515136 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910119 45 H 4.100916 8.244682 9.945071 5.638848 7.038272 46 H 2.461208 6.384404 8.546420 5.654464 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325640 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128005 7.414803 5.156950 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162571 3.951298 5.120880 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131651 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803430 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223979 31 C 11.664532 6.608724 13.464015 4.230153 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893321 34 H 2.650004 4.435855 5.188561 6.038413 4.135338 35 H 6.311346 4.899525 5.688372 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226183 39 H 4.610774 7.203548 3.373312 7.386087 4.187151 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564915 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226527 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475924 7.220498 34 H 6.981250 6.634796 8.246191 7.954534 8.686309 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620109 7.638410 38 H 6.928008 5.496707 7.831927 6.593303 7.692804 39 H 8.741985 7.057265 9.649950 8.147045 9.392513 40 H 11.161263 10.312500 12.409280 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276991 8.868901 10.477780 10.117382 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688530 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484945 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593652 5.575169 4.868592 6.223843 3.671579 47 H 2.674519 8.946510 7.721002 9.032523 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268854 4.181595 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555453 6.653480 45 H 8.034871 6.819066 7.355567 9.204818 11.167888 46 H 5.409835 4.671601 4.716083 6.090210 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740746 6.969866 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520655 8.399923 4.799604 8.141207 4.297877 47 H 13.147744 11.232124 4.669340 11.549320 2.454356 48 H 10.575813 10.630539 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680076633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2285 2045. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000004118 -0.000001991 2 9 -0.000000182 -0.000003011 -0.000001936 3 9 0.000000305 0.000001953 -0.000002372 4 8 0.000000120 0.000001797 0.000000700 5 7 -0.000000169 -0.000001520 0.000002932 6 7 0.000000037 -0.000000233 -0.000001210 7 7 -0.000000272 0.000000210 0.000004421 8 7 -0.000000418 -0.000001552 0.000005041 9 7 0.000000098 0.000003285 0.000002405 10 6 0.000000043 0.000000058 -0.000000280 11 6 0.000000025 -0.000000489 -0.000002356 12 6 -0.000000227 -0.000001857 0.000001320 13 6 0.000000128 0.000000558 -0.000000893 14 6 0.000000289 0.000001464 -0.000003781 15 6 0.000000046 -0.000001359 -0.000001876 16 6 -0.000000050 -0.000000988 -0.000001696 17 6 0.000000208 0.000002597 -0.000000609 18 6 -0.000000229 -0.000001530 -0.000000921 19 6 0.000000002 -0.000000570 -0.000002236 20 6 0.000000325 0.000003092 -0.000001035 21 6 -0.000000371 -0.000002656 0.000003543 22 6 -0.000000267 -0.000003651 -0.000001188 23 6 0.000000207 0.000001508 -0.000001919 24 6 -0.000000059 -0.000000507 -0.000000129 25 6 -0.000000099 -0.000000010 0.000005470 26 6 -0.000000036 -0.000001700 0.000000277 27 6 0.000000113 0.000001732 -0.000000009 28 6 -0.000000114 -0.000000748 0.000000815 29 6 0.000000270 0.000002724 0.000000759 30 6 0.000000019 0.000001459 0.000001228 31 6 0.000000333 0.000002520 0.000001713 32 1 -0.000000034 -0.000001737 -0.000003164 33 1 -0.000000242 -0.000001981 0.000001964 34 1 -0.000000322 -0.000003384 0.000000532 35 1 0.000000362 0.000002730 -0.000002970 36 1 0.000000346 0.000002087 -0.000004173 37 1 0.000000306 0.000001054 -0.000005262 38 1 0.000000072 0.000001906 0.000002169 39 1 0.000000343 0.000003824 0.000000076 40 1 -0.000000041 -0.000001809 -0.000002847 41 1 0.000000454 0.000004694 -0.000000828 42 1 -0.000000477 -0.000004037 0.000002649 43 1 -0.000000390 -0.000004950 -0.000001063 44 1 -0.000000182 0.000001206 0.000006771 45 1 -0.000000326 -0.000003438 0.000000033 46 1 0.000000224 0.000002658 -0.000000199 47 1 -0.000000216 -0.000001705 0.000001181 48 1 0.000000339 0.000004424 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00557 Eigenvalues --- 0.00722 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01646 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02422 0.02473 0.02820 0.03701 0.03885 Eigenvalues --- 0.04855 0.05003 0.05180 0.05459 0.05628 Eigenvalues --- 0.05672 0.05916 0.06619 0.06705 0.07017 Eigenvalues --- 0.07704 0.08179 0.08385 0.09244 0.12791 Eigenvalues --- 0.14360 0.15302 0.15790 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16038 Eigenvalues --- 0.16051 0.16076 0.16100 0.16376 0.17340 Eigenvalues --- 0.17931 0.19088 0.19337 0.21009 0.22033 Eigenvalues --- 0.22461 0.22856 0.23172 0.23731 0.23830 Eigenvalues --- 0.24192 0.24473 0.24723 0.24873 0.24972 Eigenvalues --- 0.25117 0.25453 0.26050 0.26368 0.27384 Eigenvalues --- 0.27652 0.28898 0.29312 0.30504 0.31539 Eigenvalues --- 0.32222 0.32729 0.33188 0.33840 0.34439 Eigenvalues --- 0.34505 0.34550 0.34614 0.34878 0.35315 Eigenvalues --- 0.35370 0.35381 0.35419 0.35535 0.35633 Eigenvalues --- 0.35722 0.35778 0.35859 0.36094 0.36170 Eigenvalues --- 0.36832 0.40356 0.41719 0.42376 0.42618 Eigenvalues --- 0.43087 0.43460 0.44856 0.45400 0.46023 Eigenvalues --- 0.46573 0.46713 0.47035 0.47351 0.47429 Eigenvalues --- 0.48026 0.48165 0.48437 0.50133 0.51448 Eigenvalues --- 0.52251 0.53072 0.54471 0.55164 0.59266 Eigenvalues --- 0.62531 0.65112 1.22142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.82122810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42139590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.031254D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371651 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370746 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870326 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557879 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529672 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099270 6.059639 6.589885 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887810 46 H 4.928049 7.580806 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722041 48 H 7.127429 10.038850 12.483709 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343823 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546992 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550323 5.200333 5.515137 13.995551 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244679 9.945068 5.638848 7.038271 46 H 2.461208 6.384406 8.546423 5.654465 5.008884 47 H 5.844826 9.812648 11.704491 3.497562 8.886341 48 H 4.853919 8.325642 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114315 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951297 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657664 8.147962 5.913763 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803429 1.404076 8.288678 28 C 10.113502 4.392486 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045008 2.426765 9.313704 30 C 10.390703 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582140 8.530581 2.162912 10.014828 5.867917 41 H 5.564915 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764049 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865908 4.051424 8.926236 2.148217 7.687789 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226526 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475926 7.220499 34 H 6.981250 6.634797 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496707 7.831925 6.593303 7.692803 39 H 8.741982 7.057263 9.649947 8.147042 9.392510 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862487 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700646 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870207 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821925 6.887713 6.744692 46 H 4.593653 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559567 8.254984 9.370027 44 H 7.140239 8.292000 3.748074 4.555456 6.653480 45 H 8.034872 6.819068 7.355564 9.204815 11.167889 46 H 5.409834 4.671599 4.716085 6.090209 9.581979 47 H 9.745261 8.545932 8.813006 10.686229 13.296654 48 H 7.740745 6.969865 6.781618 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520654 8.399925 4.799604 8.141210 4.297877 47 H 13.147742 11.232123 4.669340 11.549316 2.454356 48 H 10.575810 10.630541 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679827314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3376 488. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004120 -0.000002057 2 9 -0.000000186 -0.000003002 -0.000002024 3 9 0.000000250 0.000001945 -0.000002393 4 8 0.000000131 0.000001851 0.000000709 5 7 -0.000000278 -0.000001548 0.000003024 6 7 0.000000045 -0.000000244 -0.000001213 7 7 -0.000000136 0.000000147 0.000004354 8 7 -0.000000371 -0.000001659 0.000005092 9 7 0.000000229 0.000003310 0.000002341 10 6 0.000000006 0.000000031 -0.000000269 11 6 0.000000058 -0.000000491 -0.000002330 12 6 -0.000000226 -0.000001854 0.000001297 13 6 0.000000059 0.000000543 -0.000000831 14 6 0.000000281 0.000001467 -0.000003771 15 6 -0.000000101 -0.000001369 -0.000001822 16 6 -0.000000005 -0.000000975 -0.000001696 17 6 0.000000271 0.000002598 -0.000000552 18 6 -0.000000038 -0.000001486 -0.000000868 19 6 0.000000068 -0.000000567 -0.000002194 20 6 0.000000312 0.000003104 -0.000001086 21 6 -0.000000354 -0.000002593 0.000003488 22 6 -0.000000256 -0.000003642 -0.000001245 23 6 0.000000206 0.000001498 -0.000001884 24 6 -0.000000022 -0.000000498 -0.000000178 25 6 -0.000000206 0.000000037 0.000005517 26 6 -0.000000225 -0.000001729 0.000000207 27 6 0.000000151 0.000001721 0.000000147 28 6 -0.000000105 -0.000000757 0.000000916 29 6 0.000000171 0.000002705 0.000000734 30 6 0.000000070 0.000001475 0.000001118 31 6 0.000000141 0.000002486 0.000001812 32 1 -0.000000026 -0.000001734 -0.000003174 33 1 -0.000000260 -0.000001969 0.000001957 34 1 -0.000000321 -0.000003371 0.000000517 35 1 0.000000360 0.000002725 -0.000002976 36 1 0.000000356 0.000002086 -0.000004174 37 1 0.000000306 0.000001055 -0.000005265 38 1 0.000000091 0.000001914 0.000002151 39 1 0.000000330 0.000003819 0.000000069 40 1 -0.000000045 -0.000001810 -0.000002853 41 1 0.000000447 0.000004696 -0.000000840 42 1 -0.000000457 -0.000004010 0.000002615 43 1 -0.000000398 -0.000004954 -0.000001080 44 1 -0.000000169 0.000001209 0.000006755 45 1 -0.000000301 -0.000003440 0.000000018 46 1 0.000000256 0.000002671 -0.000000203 47 1 -0.000000181 -0.000001704 0.000001188 48 1 0.000000355 0.000004432 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 Trust test= 0.00D+00 RLast= 4.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00214 0.00331 0.00509 0.00557 Eigenvalues --- 0.00722 0.00988 0.01355 0.01393 0.01520 Eigenvalues --- 0.01647 0.01804 0.01883 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02422 0.02473 0.02820 0.03701 0.03887 Eigenvalues --- 0.04852 0.05001 0.05178 0.05461 0.05628 Eigenvalues --- 0.05672 0.05917 0.06621 0.06705 0.07021 Eigenvalues --- 0.07706 0.08180 0.08386 0.09245 0.12789 Eigenvalues --- 0.14362 0.15303 0.15787 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16038 Eigenvalues --- 0.16052 0.16076 0.16099 0.16375 0.17338 Eigenvalues --- 0.17928 0.19087 0.19337 0.21023 0.22031 Eigenvalues --- 0.22463 0.22854 0.23173 0.23739 0.23832 Eigenvalues --- 0.24188 0.24472 0.24728 0.24871 0.24972 Eigenvalues --- 0.25120 0.25455 0.26049 0.26370 0.27387 Eigenvalues --- 0.27644 0.28896 0.29326 0.30508 0.31539 Eigenvalues --- 0.32224 0.32735 0.33184 0.33848 0.34440 Eigenvalues --- 0.34506 0.34550 0.34614 0.34878 0.35317 Eigenvalues --- 0.35369 0.35382 0.35419 0.35535 0.35632 Eigenvalues --- 0.35721 0.35777 0.35855 0.36096 0.36165 Eigenvalues --- 0.36836 0.40342 0.41705 0.42378 0.42592 Eigenvalues --- 0.43102 0.43489 0.44876 0.45401 0.46014 Eigenvalues --- 0.46586 0.46713 0.47034 0.47344 0.47430 Eigenvalues --- 0.48022 0.48176 0.48444 0.50139 0.51420 Eigenvalues --- 0.52272 0.53073 0.54475 0.55167 0.59256 Eigenvalues --- 0.62523 0.65048 1.22131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.60040117D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43435034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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-0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.124329D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590382 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947797 -0.992668 -1.521981 4 8 0 -0.807761 0.398526 -1.194514 5 7 0 -2.257175 1.996788 0.867200 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030861 2.790810 -0.214910 8 7 0 -3.938693 3.410096 0.846403 9 7 0 8.794534 0.586770 -1.735845 10 6 0 -1.523915 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829436 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824392 0.434779 17 6 0 -3.439294 -0.162857 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121279 20 6 0 -4.765944 -0.361748 -2.155278 21 6 0 -3.400445 2.371655 1.469800 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660449 -0.795987 -1.188868 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618147 -0.172210 26 6 0 5.138371 -0.425974 1.262438 27 6 0 4.132247 -0.415474 -0.932902 28 6 0 6.369736 -0.127343 0.707191 29 6 0 5.359250 -0.116851 -1.500656 30 6 0 6.491203 0.029708 -0.683633 31 6 0 7.755721 0.335795 -1.260862 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388571 1.150086 1.200259 34 1 0 -1.755647 0.368901 2.023097 35 1 0 -0.120341 -1.965573 -1.733711 36 1 0 -1.752280 -2.572956 -1.399083 37 1 0 -0.343100 -3.381673 -0.694404 38 1 0 -1.067926 1.334588 -1.263362 39 1 0 -2.718022 0.172069 -2.524617 40 1 0 -5.975989 -1.370747 0.872266 41 1 0 -5.105992 -0.185770 -3.169055 42 1 0 -3.784168 1.870333 2.347761 43 1 0 3.092613 -1.056655 3.208757 44 1 0 -3.189262 4.403715 -0.904969 45 1 0 5.064154 -0.542797 2.339072 46 1 0 3.254116 -0.529240 -1.559047 47 1 0 7.242936 -0.013677 1.340671 48 1 0 5.451393 0.004631 -2.574813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899500 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945223 7 N 5.805432 4.562485 6.340300 2.859829 1.361122 8 N 6.986776 4.557883 5.835090 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619383 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764662 3.432087 5.731765 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030175 5.800985 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931857 5.058497 6.174876 4.064824 2.089907 26 C 4.687708 8.734150 12.415699 6.486362 7.792309 27 C 4.985254 8.162595 11.110695 5.013453 7.062867 28 C 6.062620 10.025126 13.530510 7.443755 8.886008 29 C 6.297770 9.529669 12.338189 6.196076 8.251312 30 C 6.763654 10.391964 13.503880 7.326110 9.099923 31 C 8.182347 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384662 6.102700 3.303322 4.044355 33 H 3.169613 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124687 5.125770 37 H 3.964986 4.650939 7.072076 3.841344 5.918626 38 H 5.097644 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993189 5.760228 4.855196 2.130670 43 H 2.443860 6.819027 11.099270 6.059642 6.589888 44 H 7.884375 6.061358 6.605167 4.668717 3.130922 45 H 4.404922 8.662803 12.625255 6.917492 7.887823 46 H 4.928049 7.580801 10.212500 4.182401 6.530070 47 H 6.755821 10.860544 14.509656 8.450491 9.722050 48 H 7.127429 10.038845 12.483708 6.421634 8.673993 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620550 11.151691 13.295648 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328953 4.134775 11.886606 1.529507 14 C 2.976544 5.407493 6.876428 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254447 12.994398 2.566520 17 C 5.484112 3.630268 4.466479 12.256880 2.548566 18 C 1.377987 6.117526 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697247 14.280864 3.858739 20 C 6.819293 4.602644 4.890934 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734971 3.512927 22 C 2.318892 6.444849 7.937069 7.764893 4.747997 23 C 7.395713 5.194960 4.979749 14.531267 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567641 25 C 6.594109 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995507 9.863144 4.835585 6.807089 27 C 2.837544 6.984244 9.107194 4.835921 5.722690 28 C 4.879112 8.940689 10.899384 3.515398 7.935420 29 C 4.222036 8.044960 10.217622 3.514480 7.023150 30 C 5.079138 8.970449 11.070265 2.592837 8.037839 31 C 6.469269 10.143879 12.274005 1.169500 9.363643 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112783 2.718786 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346028 7.080580 9.273050 2.816442 36 H 4.023679 5.499987 6.754222 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016461 3.494632 38 H 3.848571 2.036438 4.123124 9.902049 1.933723 39 H 5.242483 3.558756 4.831007 11.546995 2.716234 40 H 7.614923 5.836484 5.196893 15.126218 4.719977 41 H 7.550325 5.200330 5.515137 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287103 3.897777 43 H 3.361954 7.264603 8.658628 7.724108 5.755687 44 H 7.321810 2.102270 2.148542 12.604396 4.910120 45 H 4.100916 8.244694 9.945083 5.638848 7.038277 46 H 2.461208 6.384388 8.546406 5.654465 5.008877 47 H 5.844826 9.812660 11.704502 3.497562 8.886346 48 H 4.853919 8.325626 10.558202 3.495618 7.400941 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406136 5.982989 5.410252 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687954 8.310176 6.611821 4.721850 27 C 5.227209 6.046800 7.132300 5.283694 4.131877 28 C 7.355722 7.865979 9.434870 7.672175 5.972264 29 C 6.590918 7.326697 8.411078 6.556642 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007307 42 H 4.941457 2.866094 3.708910 6.203342 5.552555 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752523 8.532480 6.954341 4.842800 46 H 4.582425 5.548927 6.333397 4.472192 3.733568 47 H 8.292701 8.715867 10.397191 8.668038 6.866040 48 H 7.061069 7.838647 8.701078 6.855002 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402408 4.126870 6.925433 4.114318 4.741020 22 C 6.649690 7.239834 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567564 4.128006 7.414803 5.156952 4.759501 26 C 9.124061 9.107346 2.503343 10.490291 10.477612 27 C 8.196840 7.623732 2.482315 9.483275 8.981921 28 C 10.336200 10.121196 3.772431 11.691628 11.500090 29 C 9.524190 8.803318 3.759334 10.793260 10.149289 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952150 4.199187 4.727615 4.237007 5.201399 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308341 4.620373 7.162572 3.951302 5.120882 43 H 7.562881 8.271688 2.221480 8.916123 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172894 45 H 9.206977 9.459189 2.733605 10.582728 10.810309 46 H 7.470487 6.707300 2.674824 8.704693 8.043936 47 H 11.248158 11.131654 4.647485 12.615485 12.512235 48 H 9.895993 8.927107 4.628948 11.105775 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712758 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664247 5.218761 8.242293 0.000000 26 C 8.987830 3.009791 11.079725 1.404608 9.261140 27 C 8.383466 3.777860 9.803428 1.404076 8.288668 28 C 10.113506 4.392485 12.197028 2.426404 10.192431 29 C 9.578545 4.954243 11.045008 2.426765 9.313694 30 C 10.390701 5.209824 12.190146 2.806816 10.223977 31 C 11.664530 6.608725 13.464015 4.230153 11.363385 32 H 4.769427 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773154 3.893322 34 H 2.650004 4.435857 5.188561 6.038414 4.135338 35 H 6.311347 4.899525 5.688372 4.867001 6.504528 36 H 5.949463 5.809681 4.298324 6.363784 6.447315 37 H 6.865269 4.714135 5.933336 5.295419 7.529869 38 H 3.739830 5.586820 5.063217 5.681226 3.226182 39 H 4.610774 7.203549 3.373311 7.386088 4.187151 40 H 4.582144 8.530579 2.162912 10.014827 5.867919 41 H 5.564915 9.384277 2.144977 9.807315 5.253716 42 H 1.081380 6.874143 4.810139 8.374906 3.149133 43 H 7.545666 1.080707 9.799139 2.937994 8.440745 44 H 3.132634 8.506047 5.764049 8.849786 1.081015 45 H 8.994392 2.702508 11.292810 2.164357 9.474327 46 H 7.865893 4.051424 8.926234 2.148217 7.687770 47 H 10.908164 5.048811 13.172240 3.409707 11.036678 48 H 10.015823 5.899597 11.226524 3.410439 9.561461 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801550 6.139034 8.069396 7.517382 8.391114 33 H 5.747601 5.238239 6.895626 6.475919 7.220497 34 H 6.981254 6.634792 8.246194 7.954530 8.686309 35 H 6.245104 4.596587 7.173437 5.787747 6.985436 36 H 7.692483 6.284879 8.739826 7.524402 8.674142 37 H 6.527779 5.374378 7.590606 6.620113 7.638411 38 H 6.928012 5.496701 7.831931 6.593297 7.692803 39 H 8.741987 7.057262 9.649953 8.147042 9.392513 40 H 11.161265 10.312498 12.409281 11.648634 12.641715 41 H 11.164354 9.507797 12.112846 10.597622 11.862490 42 H 9.276995 8.868894 10.477784 10.117376 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867777 8.765265 10.700654 9.688520 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715676 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537016 6.138519 4.707661 6.436889 41 H 13.012951 5.811266 6.567304 6.204104 5.484945 42 H 12.187945 4.674236 3.655898 2.544524 6.692997 43 H 6.607646 5.156943 4.585020 5.190724 5.964661 44 H 11.681921 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829688 5.821937 6.887722 6.744689 46 H 4.593653 5.575170 4.868580 6.223836 3.671583 47 H 2.674519 8.946509 7.721008 9.032528 8.214595 48 H 2.673212 8.049074 7.047582 8.556570 5.969370 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649626 2.380133 0.000000 40 H 4.944093 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157128 6.977054 4.550297 5.268855 4.181598 43 H 6.855971 5.696006 6.559570 8.254987 9.370025 44 H 7.140238 8.291999 3.748073 4.555453 6.653482 45 H 8.034869 6.819060 7.355576 9.204822 11.167890 46 H 5.409839 4.671610 4.716071 6.090205 9.581975 47 H 9.745259 8.545927 8.813015 10.686236 13.296655 48 H 7.740749 6.969873 6.781608 8.171285 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423629 7.523209 0.000000 44 H 5.464733 4.165596 9.284413 0.000000 45 H 11.571464 9.171481 2.215260 10.154342 0.000000 46 H 8.520652 8.399913 4.799604 8.141190 4.297877 47 H 13.147748 11.232130 4.669340 11.549330 2.454356 48 H 10.575810 10.630529 6.335601 9.838762 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679193475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1610 754. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000004105 -0.000002083 2 9 -0.000000219 -0.000002978 -0.000002086 3 9 0.000000221 0.000001943 -0.000002401 4 8 0.000000138 0.000001813 0.000000694 5 7 -0.000000295 -0.000001566 0.000003104 6 7 0.000000069 -0.000000228 -0.000001231 7 7 -0.000000140 0.000000112 0.000004403 8 7 -0.000000334 -0.000001667 0.000005076 9 7 0.000000298 0.000003337 0.000002308 10 6 -0.000000017 0.000000025 -0.000000249 11 6 0.000000080 -0.000000469 -0.000002311 12 6 -0.000000228 -0.000001845 0.000001318 13 6 0.000000024 0.000000523 -0.000000846 14 6 0.000000284 0.000001455 -0.000003770 15 6 -0.000000173 -0.000001422 -0.000001783 16 6 0.000000014 -0.000000988 -0.000001650 17 6 0.000000318 0.000002597 -0.000000509 18 6 0.000000112 -0.000001471 -0.000000828 19 6 0.000000106 -0.000000560 -0.000002179 20 6 0.000000313 0.000003112 -0.000001125 21 6 -0.000000304 -0.000002603 0.000003431 22 6 -0.000000267 -0.000003647 -0.000001313 23 6 0.000000210 0.000001489 -0.000001846 24 6 -0.000000035 -0.000000490 -0.000000231 25 6 -0.000000296 0.000000135 0.000005503 26 6 -0.000000412 -0.000001771 0.000000156 27 6 0.000000143 0.000001713 0.000000318 28 6 -0.000000112 -0.000000778 0.000001104 29 6 -0.000000004 0.000002682 0.000000652 30 6 0.000000102 0.000001492 0.000001061 31 6 0.000000180 0.000002477 0.000001802 32 1 -0.000000009 -0.000001719 -0.000003190 33 1 -0.000000251 -0.000001981 0.000001959 34 1 -0.000000302 -0.000003361 0.000000496 35 1 0.000000365 0.000002727 -0.000002983 36 1 0.000000357 0.000002088 -0.000004173 37 1 0.000000306 0.000001056 -0.000005269 38 1 0.000000073 0.000001913 0.000002153 39 1 0.000000339 0.000003829 0.000000057 40 1 -0.000000053 -0.000001808 -0.000002861 41 1 0.000000442 0.000004696 -0.000000850 42 1 -0.000000450 -0.000004024 0.000002605 43 1 -0.000000420 -0.000004951 -0.000001084 44 1 -0.000000163 0.000001218 0.000006746 45 1 -0.000000259 -0.000003413 -0.000000005 46 1 0.000000291 0.000002668 -0.000000218 47 1 -0.000000141 -0.000001687 0.000001191 48 1 0.000000388 0.000004431 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002017 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 0.000000034 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00328 0.00510 0.00559 Eigenvalues --- 0.00723 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01646 0.01805 0.01883 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02422 0.02473 0.02819 0.03703 0.03887 Eigenvalues --- 0.04856 0.05001 0.05186 0.05458 0.05628 Eigenvalues --- 0.05672 0.05915 0.06622 0.06707 0.07021 Eigenvalues --- 0.07705 0.08179 0.08389 0.09244 0.12791 Eigenvalues --- 0.14366 0.15295 0.15776 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16039 Eigenvalues --- 0.16055 0.16075 0.16096 0.16375 0.17339 Eigenvalues --- 0.17935 0.19089 0.19344 0.21013 0.22029 Eigenvalues --- 0.22468 0.22841 0.23169 0.23742 0.23832 Eigenvalues --- 0.24191 0.24474 0.24737 0.24874 0.24974 Eigenvalues --- 0.25122 0.25456 0.26048 0.26372 0.27387 Eigenvalues --- 0.27631 0.28892 0.29316 0.30509 0.31573 Eigenvalues --- 0.32222 0.32721 0.33185 0.33848 0.34441 Eigenvalues --- 0.34507 0.34550 0.34613 0.34878 0.35314 Eigenvalues --- 0.35371 0.35383 0.35418 0.35536 0.35635 Eigenvalues --- 0.35721 0.35786 0.35851 0.36100 0.36160 Eigenvalues --- 0.36839 0.40338 0.41654 0.42373 0.42528 Eigenvalues --- 0.43126 0.43597 0.44931 0.45402 0.46016 Eigenvalues --- 0.46574 0.46711 0.47034 0.47324 0.47434 Eigenvalues --- 0.48019 0.48172 0.48430 0.50142 0.51438 Eigenvalues --- 0.52318 0.53077 0.54492 0.55173 0.59241 Eigenvalues --- 0.62494 0.65089 1.22075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.33289774D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42039611D-03 Skip linear search -- no minimum in search direction. 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 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.106957D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561666 -1.047578 1.718911 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938694 3.410093 0.846410 9 7 0 8.794536 0.586768 -1.735844 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970282 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439294 -0.162856 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121279 20 6 0 -4.765944 -0.361747 -2.155279 21 6 0 -3.400445 2.371651 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138367 -0.425961 1.262439 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707193 29 6 0 5.359253 -0.116865 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150085 1.200259 34 1 0 -1.755644 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733714 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067927 1.334589 -1.263361 39 1 0 -2.718021 0.172069 -2.524617 40 1 0 -5.975990 -1.370744 0.872265 41 1 0 -5.105991 -0.185769 -3.169056 42 1 0 -3.784167 1.870326 2.347764 43 1 0 3.092611 -1.056656 3.208755 44 1 0 -3.189264 4.403717 -0.904960 45 1 0 5.064148 -0.542771 2.339074 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242931 -0.013654 1.340674 48 1 0 5.451399 0.004606 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123540 4.945223 7 N 5.805429 4.562481 6.340300 2.859830 1.361122 8 N 6.986772 4.557876 5.835088 4.799754 2.196674 9 N 9.349130 12.933759 15.822812 9.619385 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372335 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115646 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841857 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367366 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432080 5.731764 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481183 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776869 25 C 6.931854 5.058492 6.174875 4.064826 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792301 27 C 4.985254 8.162597 11.110697 5.013459 7.062875 28 C 6.062620 10.025124 13.530508 7.443752 8.886001 29 C 6.297770 9.529672 12.338192 6.196081 8.251319 30 C 6.763654 10.391965 13.503881 7.326111 9.099924 31 C 8.182347 11.784567 14.765719 8.563969 10.370422 32 H 2.792844 2.384665 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315307 6.432721 3.354458 2.058554 35 H 4.442598 4.960448 6.899676 2.520366 5.199145 36 H 4.846318 3.914404 5.431925 3.124687 5.125770 37 H 3.964988 4.650943 7.072076 3.841345 5.918626 38 H 5.097643 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954290 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400991 42 H 5.638279 2.993180 5.760226 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589885 44 H 7.884372 6.061353 6.605167 4.668719 3.130922 45 H 4.404922 8.662799 12.625251 6.917485 7.887808 46 H 4.928049 7.580807 10.212505 4.182412 6.530086 47 H 6.755821 10.860542 14.509653 8.450486 9.722039 48 H 7.127429 10.038850 12.483712 6.421642 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539524 16 C 5.548921 4.139328 4.254443 12.994399 2.566520 17 C 5.484111 3.630271 4.466480 12.256880 2.548566 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025505 4.697243 14.280865 3.858739 20 C 6.819293 4.602647 4.890935 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937066 7.764893 4.747996 23 C 7.395714 5.194961 4.979747 14.531268 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343825 4.069052 26 C 3.742677 7.995499 9.863135 4.835585 6.807085 27 C 2.837544 6.984255 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899377 3.515399 7.935417 29 C 4.222035 8.044970 10.217631 3.514481 7.023153 30 C 5.079138 8.970450 11.070266 2.592838 8.037839 31 C 6.469269 10.143882 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067214 3.309088 3.924177 11.201937 2.202354 35 H 2.752223 5.346030 7.080580 9.273051 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016461 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242482 3.558760 4.831010 11.546995 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719977 41 H 7.550324 5.200334 5.515140 13.995555 4.713481 42 H 6.480816 3.238617 2.156113 13.287104 3.897775 43 H 3.361953 7.264600 8.658624 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244678 9.945066 5.638848 7.038270 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812648 11.704490 3.497563 8.886342 48 H 4.853919 8.325643 10.558218 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820734 4.502998 17 C 3.561827 3.647655 1.396626 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687946 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132303 5.283692 4.131877 28 C 7.355722 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411081 6.556639 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313022 31 C 8.920861 9.493143 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741922 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621731 5.718036 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708908 6.203340 5.552553 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532475 6.954345 4.842800 46 H 4.582426 5.548938 6.333404 4.472187 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126871 6.925432 4.114314 4.741020 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567561 4.128008 7.414803 5.156949 4.759503 26 C 9.124058 9.107343 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482314 9.483278 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759333 10.793263 10.149292 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199188 4.727612 4.237009 5.201401 35 H 4.537550 3.777307 4.084654 5.553791 4.932706 36 H 3.347200 2.967314 5.334160 4.130796 3.813585 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853028 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620372 7.162569 3.951297 5.120881 43 H 7.562880 8.271686 2.221480 8.916122 9.540055 44 H 5.448909 4.657665 8.147963 5.913761 5.172897 45 H 9.206972 9.459183 2.733605 10.582724 10.810304 46 H 7.470492 6.707306 2.674824 8.704698 8.043942 47 H 11.248155 11.131650 4.647484 12.615482 12.512231 48 H 9.895997 8.927112 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803430 1.404076 8.288680 28 C 10.113499 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045010 2.426765 9.313705 30 C 10.390702 5.209824 12.190146 2.806816 10.223979 31 C 11.664532 6.608725 13.464016 4.230153 11.363389 32 H 4.769425 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773152 3.893322 34 H 2.650004 4.435853 5.188563 6.038411 4.135338 35 H 6.311347 4.899526 5.688372 4.867001 6.504530 36 H 5.949462 5.809682 4.298325 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295420 7.529870 38 H 3.739830 5.586819 5.063216 5.681227 3.226184 39 H 4.610777 7.203547 3.373312 7.386087 4.187155 40 H 4.582139 8.530579 2.162912 10.014827 5.867915 41 H 5.564917 9.384275 2.144977 9.807314 5.253720 42 H 1.081380 6.874138 4.810137 8.374904 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994376 2.702508 11.292806 2.164357 9.474311 46 H 7.865908 4.051424 8.926238 2.148217 7.687791 47 H 10.908153 5.048811 13.172237 3.409708 11.036666 48 H 10.015836 5.899597 11.226529 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238245 6.895619 6.475923 7.220496 34 H 6.981246 6.634795 8.246187 7.954532 8.686307 35 H 6.245106 4.596584 7.173439 5.787745 6.985437 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527784 5.374373 7.590610 6.620108 7.638411 38 H 6.928007 5.496709 7.831927 6.593305 7.692805 39 H 8.741983 7.057265 9.649949 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597625 11.862490 42 H 9.276987 8.868900 10.477777 10.117382 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765277 10.700648 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550980 4.312314 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707663 6.436891 41 H 13.012951 5.811264 6.567304 6.204107 5.484944 42 H 12.187945 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585017 5.190719 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821923 6.887709 6.744693 46 H 4.593653 5.575169 4.868593 6.223843 3.671578 47 H 2.674520 8.946510 7.720998 9.032519 8.214598 48 H 2.673212 8.049073 7.047591 8.556575 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120036 4.649623 2.380133 0.000000 40 H 4.944095 6.182860 5.997400 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268856 4.181592 43 H 6.855972 5.696008 6.559570 8.254985 9.370025 44 H 7.140239 8.292000 3.748075 4.555458 6.653478 45 H 8.034872 6.819069 7.355566 9.204816 11.167887 46 H 5.409835 4.671599 4.716087 6.090211 9.581980 47 H 9.745262 8.545933 8.813008 10.686231 13.296653 48 H 7.740745 6.969865 6.781620 8.171290 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523205 0.000000 44 H 5.464737 4.165596 9.284411 0.000000 45 H 11.571459 9.171466 2.215260 10.154324 0.000000 46 H 8.520657 8.399924 4.799604 8.141213 4.297877 47 H 13.147744 11.232119 4.669340 11.549317 2.454356 48 H 10.575814 10.630540 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680230324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 487 434. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000004134 -0.000001969 2 9 -0.000000142 -0.000003035 -0.000001896 3 9 0.000000327 0.000001955 -0.000002362 4 8 0.000000141 0.000001845 0.000000694 5 7 -0.000000193 -0.000001538 0.000002961 6 7 -0.000000029 -0.000000266 -0.000001256 7 7 -0.000000197 0.000000256 0.000004291 8 7 -0.000000372 -0.000001592 0.000005039 9 7 0.000000049 0.000003262 0.000002424 10 6 0.000000048 0.000000050 -0.000000275 11 6 0.000000022 -0.000000503 -0.000002363 12 6 -0.000000225 -0.000001888 0.000001294 13 6 0.000000156 0.000000589 -0.000000897 14 6 0.000000279 0.000001475 -0.000003782 15 6 0.000000138 -0.000001291 -0.000001893 16 6 -0.000000060 -0.000000979 -0.000001697 17 6 0.000000170 0.000002599 -0.000000641 18 6 -0.000000380 -0.000001540 -0.000000912 19 6 -0.000000054 -0.000000570 -0.000002280 20 6 0.000000318 0.000003082 -0.000001002 21 6 -0.000000455 -0.000002622 0.000003557 22 6 -0.000000295 -0.000003660 -0.000001107 23 6 0.000000226 0.000001516 -0.000001943 24 6 -0.000000052 -0.000000514 -0.000000127 25 6 -0.000000117 -0.000000041 0.000005524 26 6 0.000000136 -0.000001646 0.000000293 27 6 0.000000156 0.000001731 -0.000000147 28 6 -0.000000080 -0.000000710 0.000000637 29 6 0.000000445 0.000002732 0.000000843 30 6 0.000000042 0.000001455 0.000001252 31 6 0.000000162 0.000002500 0.000001798 32 1 -0.000000050 -0.000001756 -0.000003148 33 1 -0.000000255 -0.000001971 0.000001951 34 1 -0.000000331 -0.000003389 0.000000558 35 1 0.000000359 0.000002729 -0.000002966 36 1 0.000000351 0.000002088 -0.000004174 37 1 0.000000306 0.000001054 -0.000005260 38 1 0.000000091 0.000001910 0.000002167 39 1 0.000000331 0.000003813 0.000000087 40 1 -0.000000038 -0.000001811 -0.000002841 41 1 0.000000458 0.000004693 -0.000000820 42 1 -0.000000483 -0.000004027 0.000002673 43 1 -0.000000367 -0.000004954 -0.000001043 44 1 -0.000000172 0.000001191 0.000006771 45 1 -0.000000342 -0.000003460 0.000000069 46 1 0.000000189 0.000002665 -0.000000206 47 1 -0.000000266 -0.000001721 0.000001149 48 1 0.000000324 0.000004429 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000042 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00143 0.00216 0.00331 0.00510 0.00557 Eigenvalues --- 0.00723 0.00988 0.01355 0.01393 0.01520 Eigenvalues --- 0.01647 0.01805 0.01884 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02321 Eigenvalues --- 0.02422 0.02473 0.02820 0.03703 0.03885 Eigenvalues --- 0.04853 0.05003 0.05178 0.05461 0.05628 Eigenvalues --- 0.05672 0.05917 0.06621 0.06707 0.07024 Eigenvalues --- 0.07707 0.08180 0.08387 0.09244 0.12787 Eigenvalues --- 0.14358 0.15297 0.15785 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16039 Eigenvalues --- 0.16054 0.16076 0.16099 0.16375 0.17343 Eigenvalues --- 0.17929 0.19079 0.19343 0.21010 0.22031 Eigenvalues --- 0.22458 0.22848 0.23174 0.23743 0.23830 Eigenvalues --- 0.24192 0.24475 0.24728 0.24876 0.24972 Eigenvalues --- 0.25120 0.25459 0.26049 0.26378 0.27399 Eigenvalues --- 0.27653 0.28898 0.29332 0.30512 0.31543 Eigenvalues --- 0.32217 0.32736 0.33184 0.33859 0.34439 Eigenvalues --- 0.34509 0.34551 0.34615 0.34878 0.35318 Eigenvalues --- 0.35371 0.35381 0.35420 0.35535 0.35635 Eigenvalues --- 0.35726 0.35783 0.35861 0.36101 0.36167 Eigenvalues --- 0.36830 0.40366 0.41738 0.42380 0.42628 Eigenvalues --- 0.43128 0.43450 0.44880 0.45405 0.46016 Eigenvalues --- 0.46576 0.46715 0.47041 0.47351 0.47428 Eigenvalues --- 0.48030 0.48186 0.48427 0.50144 0.51395 Eigenvalues --- 0.52257 0.53076 0.54475 0.55162 0.59270 Eigenvalues --- 0.62514 0.65067 1.22151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.02989479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42626454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.297540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590382 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846405 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469801 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618147 -0.172206 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415484 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116861 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755721 0.335794 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965572 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370746 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784171 1.870328 2.347761 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064150 -0.542780 2.339072 46 1 0 3.254119 -0.529256 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451396 0.004613 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986775 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013455 7.062873 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529671 12.338189 6.196078 8.251317 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765717 8.563967 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417912 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887814 46 H 4.928049 7.580804 10.212501 4.182407 6.530081 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483708 6.421638 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151691 13.295650 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602645 4.890932 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984250 9.107201 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044965 10.217628 3.514480 7.023152 30 C 5.079138 8.970449 11.070266 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550324 5.200331 5.515135 13.995552 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604397 4.910119 45 H 4.100917 8.244683 9.945073 5.638848 7.038273 46 H 2.461208 6.384400 8.546417 5.654465 5.008881 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325636 10.558212 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687950 8.310174 6.611822 4.721850 27 C 5.227209 6.046805 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326701 8.411079 6.556640 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548936 6.333401 4.472188 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838653 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196841 7.623732 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803318 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162572 3.951297 5.120878 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172894 45 H 9.206975 9.459185 2.733606 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987827 3.009791 11.079723 1.404608 9.261134 27 C 8.383472 3.777860 9.803428 1.404076 8.288675 28 C 10.113503 4.392486 12.197026 2.426404 10.192425 29 C 9.578551 4.954243 11.045008 2.426765 9.313700 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664532 6.608725 13.464014 4.230153 11.363386 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893322 34 H 2.650004 4.435857 5.188561 6.038414 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386086 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874143 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865903 4.051424 8.926235 2.148217 7.687783 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015833 5.899597 11.226525 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238245 6.895623 6.475924 7.220498 34 H 6.981251 6.634796 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928007 5.496704 7.831926 6.593301 7.692802 39 H 8.741984 7.057262 9.649949 8.147042 9.392511 40 H 11.161264 10.312499 12.409280 11.648634 12.641715 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276993 8.868900 10.477782 10.117382 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765271 10.700648 9.688527 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887716 6.744691 46 H 4.593653 5.575169 4.868590 6.223843 3.671579 47 H 2.674519 8.946510 7.721003 9.032525 8.214596 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559568 8.254985 9.370027 44 H 7.140238 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355567 9.204817 11.167890 46 H 5.409836 4.671602 4.716080 6.090207 9.581977 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740746 6.969867 6.781614 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171475 2.215261 10.154329 0.000000 46 H 8.520653 8.399922 4.799604 8.141203 4.297877 47 H 13.147743 11.232126 4.669340 11.549320 2.454356 48 H 10.575810 10.630538 6.335601 9.838774 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680150463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1271 576. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000004114 -0.000001993 2 9 -0.000000173 -0.000003016 -0.000001897 3 9 0.000000313 0.000001954 -0.000002368 4 8 0.000000109 0.000001789 0.000000706 5 7 -0.000000132 -0.000001517 0.000002898 6 7 0.000000014 -0.000000234 -0.000001204 7 7 -0.000000295 0.000000212 0.000004441 8 7 -0.000000425 -0.000001526 0.000005017 9 7 0.000000038 0.000003273 0.000002430 10 6 0.000000049 0.000000056 -0.000000269 11 6 0.000000011 -0.000000494 -0.000002367 12 6 -0.000000224 -0.000001856 0.000001321 13 6 0.000000161 0.000000562 -0.000000898 14 6 0.000000290 0.000001468 -0.000003775 15 6 0.000000048 -0.000001356 -0.000001900 16 6 -0.000000056 -0.000000987 -0.000001730 17 6 0.000000175 0.000002596 -0.000000632 18 6 -0.000000270 -0.000001549 -0.000000892 19 6 -0.000000030 -0.000000573 -0.000002251 20 6 0.000000334 0.000003088 -0.000001008 21 6 -0.000000380 -0.000002649 0.000003553 22 6 -0.000000276 -0.000003650 -0.000001164 23 6 0.000000212 0.000001514 -0.000001933 24 6 -0.000000055 -0.000000507 -0.000000128 25 6 -0.000000085 -0.000000043 0.000005488 26 6 0.000000042 -0.000001686 0.000000307 27 6 0.000000128 0.000001743 -0.000000074 28 6 -0.000000100 -0.000000740 0.000000729 29 6 0.000000326 0.000002736 0.000000784 30 6 -0.000000050 0.000001442 0.000001282 31 6 0.000000398 0.000002532 0.000001681 32 1 -0.000000032 -0.000001739 -0.000003165 33 1 -0.000000246 -0.000001974 0.000001968 34 1 -0.000000326 -0.000003382 0.000000525 35 1 0.000000361 0.000002729 -0.000002971 36 1 0.000000343 0.000002087 -0.000004174 37 1 0.000000307 0.000001052 -0.000005264 38 1 0.000000073 0.000001916 0.000002164 39 1 0.000000343 0.000003821 0.000000083 40 1 -0.000000035 -0.000001810 -0.000002840 41 1 0.000000457 0.000004694 -0.000000825 42 1 -0.000000480 -0.000004047 0.000002664 43 1 -0.000000386 -0.000004948 -0.000001071 44 1 -0.000000185 0.000001212 0.000006767 45 1 -0.000000345 -0.000003443 0.000000044 46 1 0.000000213 0.000002652 -0.000000192 47 1 -0.000000228 -0.000001706 0.000001183 48 1 0.000000332 0.000004420 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002016 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 0.000000030 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 Trust test= 0.00D+00 RLast= 9.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00556 Eigenvalues --- 0.00723 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01646 0.01805 0.01884 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02422 0.02473 0.02820 0.03703 0.03884 Eigenvalues --- 0.04855 0.05005 0.05182 0.05460 0.05628 Eigenvalues --- 0.05672 0.05916 0.06620 0.06709 0.07025 Eigenvalues --- 0.07707 0.08185 0.08385 0.09244 0.12789 Eigenvalues --- 0.14355 0.15310 0.15792 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16014 0.16040 Eigenvalues --- 0.16051 0.16076 0.16103 0.16380 0.17345 Eigenvalues --- 0.17933 0.19085 0.19348 0.21007 0.22030 Eigenvalues --- 0.22455 0.22857 0.23174 0.23739 0.23831 Eigenvalues --- 0.24190 0.24474 0.24724 0.24875 0.24971 Eigenvalues --- 0.25124 0.25457 0.26047 0.26375 0.27401 Eigenvalues --- 0.27658 0.28916 0.29319 0.30510 0.31530 Eigenvalues --- 0.32224 0.32738 0.33196 0.33861 0.34440 Eigenvalues --- 0.34511 0.34551 0.34616 0.34878 0.35318 Eigenvalues --- 0.35370 0.35381 0.35419 0.35535 0.35632 Eigenvalues --- 0.35723 0.35773 0.35861 0.36103 0.36177 Eigenvalues --- 0.36837 0.40392 0.41798 0.42381 0.42659 Eigenvalues --- 0.43100 0.43456 0.44834 0.45407 0.46018 Eigenvalues --- 0.46578 0.46714 0.47037 0.47371 0.47427 Eigenvalues --- 0.48039 0.48174 0.48441 0.50131 0.51287 Eigenvalues --- 0.52233 0.53074 0.54472 0.55160 0.59292 Eigenvalues --- 0.62529 0.65138 1.22256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.04048607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42281602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.508341D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561668 -1.047581 1.718909 3 9 0 -6.947794 -0.992665 -1.521989 4 8 0 -0.807759 0.398529 -1.194510 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214902 8 7 0 -3.938696 3.410092 0.846407 9 7 0 8.794534 0.586767 -1.735849 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765941 -0.361745 -2.155281 21 6 0 -3.400448 2.371650 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795984 -1.188874 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132249 -0.415488 -0.932905 28 6 0 6.369734 -0.127332 0.707189 29 6 0 5.359252 -0.116865 -1.500659 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335793 -1.260866 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388572 1.150084 1.200265 34 1 0 -1.755649 0.368897 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752281 -2.572955 -1.399083 37 1 0 -0.343100 -3.381672 -0.694405 38 1 0 -1.067924 1.334590 -1.263357 39 1 0 -2.718018 0.172072 -2.524616 40 1 0 -5.975991 -1.370746 0.872260 41 1 0 -5.105986 -0.185766 -3.169059 42 1 0 -3.784173 1.870325 2.347762 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189262 4.403717 -0.904960 45 1 0 5.064150 -0.542773 2.339072 46 1 0 3.254119 -0.529262 -1.559050 47 1 0 7.242932 -0.013656 1.340669 48 1 0 5.451396 0.004606 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945225 7 N 5.805429 4.562484 6.340301 2.859830 1.361122 8 N 6.986774 4.557879 5.835087 4.799753 2.196674 9 N 9.349131 12.933761 15.822807 9.619382 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732922 19 C 6.533214 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800983 23 C 7.481186 3.594910 1.344215 4.997546 4.858938 24 C 3.975541 7.679561 11.131350 5.174379 6.776871 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792304 27 C 4.985254 8.162599 11.110694 5.013456 7.062876 28 C 6.062621 10.025128 13.530507 7.443749 8.886004 29 C 6.297770 9.529673 12.338187 6.196078 8.251320 30 C 6.763655 10.391967 13.503878 7.326108 9.099925 31 C 8.182347 11.784569 14.765715 8.563966 10.370424 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954294 2.578800 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400989 42 H 5.638283 2.993182 5.760224 4.855195 2.130671 43 H 2.443860 6.819031 11.099272 6.059638 6.589886 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404923 8.662804 12.625253 6.917483 7.887812 46 H 4.928049 7.580807 10.212500 4.182408 6.530085 47 H 6.755821 10.860546 14.509652 8.450483 9.722043 48 H 7.127429 10.038850 12.483706 6.421639 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484110 3.630270 4.466478 12.256876 2.548566 18 C 1.377986 6.117524 7.906388 6.863403 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819291 4.602646 4.890933 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444845 7.937068 7.764894 4.747996 23 C 7.395713 5.194961 4.979746 14.531264 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995499 9.863139 4.835585 6.807086 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899380 3.515398 7.935417 29 C 4.222036 8.044968 10.217632 3.514480 7.023153 30 C 5.079138 8.970449 11.070268 2.592837 8.037838 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848570 2.036439 4.123123 9.902049 1.933723 39 H 5.242479 3.558759 4.831007 11.546989 2.716234 40 H 7.614925 5.836484 5.196889 15.126219 4.719978 41 H 7.550322 5.200333 5.515137 13.995548 4.713481 42 H 6.480820 3.238618 2.156113 13.287109 3.897775 43 H 3.361954 7.264599 8.658627 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244680 9.945071 5.638848 7.038271 46 H 2.461208 6.384405 8.546422 5.654465 5.008883 47 H 5.844826 9.812648 11.704494 3.497562 8.886342 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132301 5.283691 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411079 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313022 31 C 8.920861 9.493145 10.793831 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708907 6.203339 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548940 6.333401 4.472186 3.733568 47 H 8.292701 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701080 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126869 6.925434 4.114314 4.741018 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124060 9.107341 2.503344 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336199 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793261 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359676 31 C 11.874155 11.218449 5.693912 13.172233 12.572929 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727617 4.237008 5.201400 35 H 4.537547 3.777305 4.084654 5.553788 4.932704 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620371 7.162574 3.951297 5.120879 43 H 7.562883 8.271686 2.221480 8.916126 9.540056 44 H 5.448910 4.657663 8.147962 5.913763 5.172896 45 H 9.206975 9.459183 2.733606 10.582728 10.810304 46 H 7.470491 6.707301 2.674824 8.704695 8.043937 47 H 11.248157 11.131648 4.647485 12.615484 12.512229 48 H 9.895995 8.927107 4.628949 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218761 8.242293 0.000000 26 C 8.987827 3.009792 11.079723 1.404609 9.261133 27 C 8.383476 3.777861 9.803427 1.404076 8.288678 28 C 10.113504 4.392486 12.197025 2.426405 10.192424 29 C 9.578554 4.954244 11.045007 2.426765 9.313703 30 C 10.390705 5.209824 12.190144 2.806816 10.223978 31 C 11.664535 6.608725 13.464013 4.230153 11.363387 32 H 4.769425 4.220665 4.865482 5.680619 5.927855 33 H 3.261330 3.777207 6.106376 4.773156 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298322 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586816 5.063216 5.681224 3.226183 39 H 4.610774 7.203545 3.373311 7.386083 4.187153 40 H 4.582140 8.530582 2.162912 10.014828 5.867917 41 H 5.564915 9.384275 2.144976 9.807311 5.253717 42 H 1.081380 6.874144 4.810135 8.374909 3.149133 43 H 7.545666 1.080707 9.799141 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994383 2.702509 11.292807 2.164357 9.474313 46 H 7.865908 4.051424 8.926234 2.148217 7.687788 47 H 10.908158 5.048811 13.172237 3.409707 11.036667 48 H 10.015837 5.899598 11.226524 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238249 6.895624 6.475927 7.220501 34 H 6.981253 6.634799 8.246194 7.954537 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496705 7.831924 6.593302 7.692801 39 H 8.741981 7.057260 9.649945 8.147040 9.392508 40 H 11.161266 10.312500 12.409282 11.648635 12.641716 41 H 11.164348 9.507794 12.112840 10.597619 11.862485 42 H 9.276994 8.868903 10.477783 10.117385 10.870169 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867768 8.765274 10.700646 9.688530 10.625081 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312316 4.500840 4.652592 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012944 5.811267 6.567304 6.204106 5.484941 42 H 12.187950 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190724 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821927 6.887716 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721002 9.032526 8.214597 48 H 2.673212 8.049073 7.047595 8.556579 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559566 8.254984 9.370030 44 H 7.140239 8.291999 3.748074 4.555456 6.653480 45 H 8.034872 6.819068 7.355564 9.204814 11.167891 46 H 5.409834 4.671599 4.716083 6.090206 9.581978 47 H 9.745261 8.545932 8.813005 10.686227 13.296655 48 H 7.740745 6.969864 6.781616 8.171284 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523211 0.000000 44 H 5.464735 4.165596 9.284409 0.000000 45 H 11.571458 9.171474 2.215261 10.154325 0.000000 46 H 8.520650 8.399926 4.799604 8.141208 4.297877 47 H 13.147740 11.232127 4.669341 11.549316 2.454356 48 H 10.575807 10.630542 6.335602 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679377470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2672 1917. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004126 -0.000002046 2 9 -0.000000183 -0.000003005 -0.000002021 3 9 0.000000241 0.000001944 -0.000002394 4 8 0.000000135 0.000001841 0.000000708 5 7 -0.000000307 -0.000001571 0.000003082 6 7 0.000000037 -0.000000258 -0.000001195 7 7 -0.000000121 0.000000174 0.000004317 8 7 -0.000000321 -0.000001689 0.000005083 9 7 0.000000301 0.000003329 0.000002305 10 6 -0.000000005 0.000000025 -0.000000269 11 6 0.000000048 -0.000000484 -0.000002317 12 6 -0.000000207 -0.000001890 0.000001289 13 6 0.000000054 0.000000542 -0.000000818 14 6 0.000000279 0.000001472 -0.000003768 15 6 -0.000000085 -0.000001357 -0.000001844 16 6 0.000000003 -0.000000963 -0.000001728 17 6 0.000000281 0.000002596 -0.000000536 18 6 -0.000000044 -0.000001479 -0.000000889 19 6 0.000000065 -0.000000565 -0.000002195 20 6 0.000000320 0.000003105 -0.000001093 21 6 -0.000000382 -0.000002569 0.000003478 22 6 -0.000000265 -0.000003642 -0.000001242 23 6 0.000000202 0.000001491 -0.000001862 24 6 -0.000000017 -0.000000497 -0.000000180 25 6 -0.000000246 0.000000061 0.000005529 26 6 -0.000000171 -0.000001711 0.000000209 27 6 0.000000178 0.000001723 0.000000108 28 6 -0.000000091 -0.000000732 0.000000760 29 6 0.000000295 0.000002714 0.000000813 30 6 0.000000192 0.000001504 0.000001080 31 6 -0.000000188 0.000002404 0.000001961 32 1 -0.000000016 -0.000001732 -0.000003180 33 1 -0.000000258 -0.000001961 0.000001960 34 1 -0.000000322 -0.000003365 0.000000507 35 1 0.000000359 0.000002723 -0.000002976 36 1 0.000000360 0.000002086 -0.000004172 37 1 0.000000307 0.000001054 -0.000005267 38 1 0.000000091 0.000001917 0.000002155 39 1 0.000000331 0.000003819 0.000000067 40 1 -0.000000043 -0.000001809 -0.000002851 41 1 0.000000443 0.000004697 -0.000000849 42 1 -0.000000447 -0.000004005 0.000002605 43 1 -0.000000386 -0.000004953 -0.000001073 44 1 -0.000000164 0.000001202 0.000006756 45 1 -0.000000316 -0.000003443 0.000000027 46 1 0.000000245 0.000002668 -0.000000199 47 1 -0.000000217 -0.000001711 0.000001191 48 1 0.000000331 0.000004425 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000023 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 Trust test= 0.00D+00 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00331 0.00510 0.00555 Eigenvalues --- 0.00722 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01647 0.01805 0.01884 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02423 0.02473 0.02820 0.03706 0.03885 Eigenvalues --- 0.04853 0.05003 0.05182 0.05462 0.05628 Eigenvalues --- 0.05671 0.05916 0.06623 0.06708 0.07027 Eigenvalues --- 0.07709 0.08185 0.08388 0.09245 0.12789 Eigenvalues --- 0.14358 0.15312 0.15790 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16040 Eigenvalues --- 0.16050 0.16079 0.16103 0.16380 0.17344 Eigenvalues --- 0.17930 0.19085 0.19348 0.21022 0.22031 Eigenvalues --- 0.22457 0.22861 0.23173 0.23743 0.23830 Eigenvalues --- 0.24186 0.24474 0.24726 0.24871 0.24971 Eigenvalues --- 0.25125 0.25459 0.26045 0.26380 0.27403 Eigenvalues --- 0.27652 0.28920 0.29335 0.30514 0.31534 Eigenvalues --- 0.32228 0.32736 0.33186 0.33868 0.34440 Eigenvalues --- 0.34511 0.34551 0.34614 0.34879 0.35316 Eigenvalues --- 0.35367 0.35382 0.35420 0.35535 0.35629 Eigenvalues --- 0.35719 0.35771 0.35855 0.36104 0.36168 Eigenvalues --- 0.36847 0.40392 0.41759 0.42382 0.42632 Eigenvalues --- 0.43118 0.43430 0.44858 0.45411 0.46026 Eigenvalues --- 0.46590 0.46717 0.47050 0.47376 0.47433 Eigenvalues --- 0.48037 0.48198 0.48453 0.50150 0.51293 Eigenvalues --- 0.52260 0.53075 0.54482 0.55167 0.59278 Eigenvalues --- 0.62530 0.65079 1.22196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.12262156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42492720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.132600D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947795 -0.992665 -1.521986 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707190 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335793 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067924 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872262 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784172 1.870327 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064151 -0.542778 2.339072 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340670 48 1 0 5.451396 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619382 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062621 10.025127 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338189 6.196078 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760224 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605166 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212501 4.182407 6.530082 47 H 6.755821 10.860545 14.509653 8.450485 9.722044 48 H 7.127429 10.038849 12.483708 6.421638 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256877 2.548566 18 C 1.377986 6.117524 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602645 4.890931 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069051 26 C 3.742678 7.995501 9.863140 4.835584 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940683 10.899381 3.515398 7.935418 29 C 4.222036 8.044966 10.217630 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080578 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558757 4.831005 11.546992 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719978 41 H 7.550324 5.200331 5.515135 13.995550 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910119 45 H 4.100917 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654464 5.008882 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556640 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752517 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741017 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147638 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623732 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524191 8.803318 3.759334 10.793261 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201400 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162573 3.951297 5.120878 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172894 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470490 6.707302 2.674824 8.704695 8.043938 47 H 11.248157 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009792 11.079724 1.404609 9.261134 27 C 8.383474 3.777861 9.803428 1.404076 8.288676 28 C 10.113504 4.392486 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045008 2.426765 9.313701 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386085 4.187151 40 H 4.582141 8.530581 2.162913 10.014827 5.867918 41 H 5.564913 9.384276 2.144976 9.807313 5.253715 42 H 1.081380 6.874144 4.810135 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865905 4.051424 8.926235 2.148217 7.687784 47 H 10.908159 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226525 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220500 34 H 6.981253 6.634798 8.246194 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620109 7.638410 38 H 6.928007 5.496705 7.831925 6.593301 7.692802 39 H 8.741983 7.057262 9.649948 8.147042 9.392510 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112842 10.597621 11.862487 42 H 9.276994 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765272 10.700648 9.688528 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537018 6.138519 4.707662 6.436888 41 H 13.012947 5.811267 6.567303 6.204105 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032526 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140239 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355566 9.204816 11.167890 46 H 5.409836 4.671601 4.716081 6.090207 9.581977 47 H 9.745261 8.545930 8.813007 10.686230 13.296654 48 H 7.740746 6.969866 6.781615 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171475 2.215261 10.154328 0.000000 46 H 8.520652 8.399923 4.799604 8.141205 4.297877 47 H 13.147742 11.232127 4.669340 11.549319 2.454356 48 H 10.575809 10.630539 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679883922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004108 -0.000002050 2 9 -0.000000195 -0.000003001 -0.000001997 3 9 0.000000268 0.000001949 -0.000002386 4 8 0.000000127 0.000001802 0.000000695 5 7 -0.000000277 -0.000001557 0.000003083 6 7 0.000000018 -0.000000233 -0.000001234 7 7 -0.000000165 0.000000177 0.000004346 8 7 -0.000000335 -0.000001654 0.000005083 9 7 0.000000265 0.000003326 0.000002323 10 6 0.000000021 0.000000040 -0.000000272 11 6 0.000000065 -0.000000485 -0.000002327 12 6 -0.000000201 -0.000001865 0.000001308 13 6 0.000000080 0.000000542 -0.000000861 14 6 0.000000283 0.000001469 -0.000003773 15 6 -0.000000064 -0.000001384 -0.000001828 16 6 -0.000000019 -0.000000984 -0.000001688 17 6 0.000000263 0.000002598 -0.000000558 18 6 -0.000000068 -0.000001503 -0.000000867 19 6 0.000000044 -0.000000563 -0.000002216 20 6 0.000000314 0.000003100 -0.000001079 21 6 -0.000000372 -0.000002586 0.000003458 22 6 -0.000000283 -0.000003655 -0.000001216 23 6 0.000000209 0.000001497 -0.000001878 24 6 -0.000000042 -0.000000500 -0.000000190 25 6 -0.000000232 0.000000070 0.000005505 26 6 -0.000000157 -0.000001714 0.000000236 27 6 0.000000166 0.000001729 0.000000085 28 6 -0.000000093 -0.000000740 0.000000809 29 6 0.000000259 0.000002714 0.000000794 30 6 0.000000193 0.000001508 0.000001075 31 6 -0.000000073 0.000002420 0.000001910 32 1 -0.000000019 -0.000001733 -0.000003177 33 1 -0.000000254 -0.000001976 0.000001962 34 1 -0.000000319 -0.000003373 0.000000520 35 1 0.000000361 0.000002726 -0.000002975 36 1 0.000000352 0.000002087 -0.000004173 37 1 0.000000306 0.000001054 -0.000005267 38 1 0.000000078 0.000001915 0.000002158 39 1 0.000000339 0.000003824 0.000000066 40 1 -0.000000044 -0.000001809 -0.000002851 41 1 0.000000449 0.000004695 -0.000000838 42 1 -0.000000459 -0.000004026 0.000002624 43 1 -0.000000394 -0.000004950 -0.000001070 44 1 -0.000000167 0.000001213 0.000006751 45 1 -0.000000305 -0.000003433 0.000000028 46 1 0.000000239 0.000002662 -0.000000206 47 1 -0.000000213 -0.000001705 0.000001187 48 1 0.000000338 0.000004422 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000015 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 Trust test= 0.00D+00 RLast= 4.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00219 0.00329 0.00510 0.00556 Eigenvalues --- 0.00722 0.00988 0.01355 0.01392 0.01520 Eigenvalues --- 0.01647 0.01805 0.01884 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02423 0.02473 0.02820 0.03705 0.03885 Eigenvalues --- 0.04856 0.05005 0.05187 0.05460 0.05628 Eigenvalues --- 0.05671 0.05916 0.06622 0.06710 0.07026 Eigenvalues --- 0.07708 0.08186 0.08390 0.09244 0.12790 Eigenvalues --- 0.14360 0.15311 0.15790 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16040 Eigenvalues --- 0.16050 0.16081 0.16101 0.16381 0.17344 Eigenvalues --- 0.17935 0.19082 0.19352 0.21014 0.22031 Eigenvalues --- 0.22457 0.22865 0.23172 0.23742 0.23831 Eigenvalues --- 0.24190 0.24477 0.24726 0.24874 0.24971 Eigenvalues --- 0.25127 0.25459 0.26044 0.26382 0.27406 Eigenvalues --- 0.27655 0.28919 0.29330 0.30514 0.31552 Eigenvalues --- 0.32230 0.32730 0.33185 0.33873 0.34440 Eigenvalues --- 0.34511 0.34551 0.34614 0.34880 0.35315 Eigenvalues --- 0.35365 0.35383 0.35421 0.35535 0.35627 Eigenvalues --- 0.35715 0.35771 0.35853 0.36106 0.36168 Eigenvalues --- 0.36848 0.40410 0.41724 0.42377 0.42634 Eigenvalues --- 0.43134 0.43443 0.44869 0.45415 0.46030 Eigenvalues --- 0.46581 0.46717 0.47057 0.47379 0.47434 Eigenvalues --- 0.48035 0.48200 0.48456 0.50158 0.51324 Eigenvalues --- 0.52261 0.53077 0.54489 0.55170 0.59283 Eigenvalues --- 0.62529 0.65100 1.22135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.46522971D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41625883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.571843D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561668 -1.047581 1.718909 3 9 0 -6.947794 -0.992664 -1.521989 4 8 0 -0.807759 0.398530 -1.194510 5 7 0 -2.257177 1.996786 0.867207 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214900 8 7 0 -3.938697 3.410091 0.846410 9 7 0 8.794534 0.586765 -1.735848 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428440 0.829434 1.090161 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162853 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121274 20 6 0 -4.765941 -0.361744 -2.155281 21 6 0 -3.400449 2.371649 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795983 -1.188874 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172200 26 6 0 5.138368 -0.425956 1.262437 27 6 0 4.132251 -0.415494 -0.932906 28 6 0 6.369733 -0.127326 0.707190 29 6 0 5.359254 -0.116872 -1.500660 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260866 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150084 1.200265 34 1 0 -1.755648 0.368896 2.023100 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263356 39 1 0 -2.718018 0.172073 -2.524616 40 1 0 -5.975991 -1.370746 0.872259 41 1 0 -5.105987 -0.185765 -3.169058 42 1 0 -3.784173 1.870323 2.347763 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189263 4.403717 -0.904957 45 1 0 5.064148 -0.542762 2.339073 46 1 0 3.254122 -0.529273 -1.559051 47 1 0 7.242930 -0.013646 1.340671 48 1 0 5.451399 0.004595 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805428 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557878 5.835086 4.799753 2.196674 9 N 9.349130 12.933761 15.822808 9.619382 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115644 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731761 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174379 6.776872 25 C 6.931853 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734152 12.415696 6.486354 7.792301 27 C 4.985254 8.162600 11.110695 5.013458 7.062880 28 C 6.062621 10.025127 13.530506 7.443748 8.886002 29 C 6.297770 9.529674 12.338189 6.196081 8.251324 30 C 6.763654 10.391967 13.503878 7.326109 9.099926 31 C 8.182346 11.784569 14.765715 8.563967 10.370425 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954294 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993181 5.760223 4.855194 2.130670 43 H 2.443860 6.819031 11.099271 6.059638 6.589885 44 H 7.884371 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625251 6.917480 7.887806 46 H 4.928049 7.580809 10.212502 4.182414 6.530093 47 H 6.755821 10.860545 14.509651 8.450481 9.722038 48 H 7.127429 10.038852 12.483708 6.421643 8.674013 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295654 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407495 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466478 12.256876 2.548566 18 C 1.377986 6.117524 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697242 14.280864 3.858740 20 C 6.819291 4.602646 4.890932 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512925 22 C 2.318892 6.444844 7.937067 7.764893 4.747995 23 C 7.395713 5.194961 4.979745 14.531265 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995496 9.863136 4.835584 6.807084 27 C 2.837544 6.984259 9.107209 4.835921 5.722695 28 C 4.879112 8.940680 10.899378 3.515398 7.935416 29 C 4.222036 8.044973 10.217637 3.514480 7.023154 30 C 5.079138 8.970451 11.070269 2.592837 8.037839 31 C 6.469269 10.143882 12.274011 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938223 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080578 9.273049 2.816442 36 H 4.023678 5.499990 6.754220 11.015105 2.759812 37 H 3.183471 6.417010 7.837760 10.016458 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242480 3.558759 4.831007 11.546990 2.716234 40 H 7.614925 5.836483 5.196887 15.126219 4.719978 41 H 7.550322 5.200333 5.515136 13.995548 4.713481 42 H 6.480820 3.238618 2.156113 13.287110 3.897774 43 H 3.361954 7.264598 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100917 8.244673 9.945064 5.638847 7.038269 46 H 2.461208 6.384414 8.546431 5.654464 5.008886 47 H 5.844826 9.812644 11.704489 3.497562 8.886340 48 H 4.853919 8.325649 10.558225 3.495618 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406133 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687948 8.310172 6.611824 4.721850 27 C 5.227209 6.046811 7.132303 5.283690 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326707 8.411081 6.556638 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952482 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708906 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752510 8.532473 6.954346 4.842800 46 H 4.582425 5.548945 6.333404 4.472183 3.733568 47 H 8.292700 8.715859 10.397185 8.668041 6.866040 48 H 7.061069 7.838661 8.701083 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126869 6.925434 4.114313 4.741018 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124059 9.107340 2.503343 10.490290 10.477607 27 C 8.196843 7.623733 2.482315 9.483278 8.981921 28 C 10.336198 10.121190 3.772431 11.691627 11.500084 29 C 9.524193 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993442 4.270586 11.838559 11.359677 31 C 11.874155 11.218449 5.693911 13.172233 12.572929 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537547 3.777305 4.084654 5.553788 4.932704 36 H 3.347197 2.967315 5.334159 4.130793 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308334 4.620370 7.162573 3.951295 5.120878 43 H 7.562883 8.271686 2.221480 8.916126 9.540055 44 H 5.448909 4.657663 8.147962 5.913762 5.172895 45 H 9.206973 9.459180 2.733606 10.582726 10.810302 46 H 7.470493 6.707305 2.674824 8.704697 8.043939 47 H 11.248156 11.131646 4.647485 12.615482 12.512227 48 H 9.895997 8.927110 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712754 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987824 3.009792 11.079722 1.404609 9.261130 27 C 8.383480 3.777861 9.803429 1.404076 8.288683 28 C 10.113502 4.392486 12.197024 2.426404 10.192422 29 C 9.578558 4.954243 11.045008 2.426765 9.313709 30 C 10.390706 5.209824 12.190144 2.806816 10.223980 31 C 11.664535 6.608724 13.464013 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261330 3.777206 6.106376 4.773156 3.893322 34 H 2.650004 4.435856 5.188562 6.038416 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504528 36 H 5.949460 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586816 5.063216 5.681225 3.226183 39 H 4.610774 7.203545 3.373311 7.386083 4.187153 40 H 4.582139 8.530582 2.162912 10.014828 5.867916 41 H 5.564914 9.384275 2.144976 9.807311 5.253717 42 H 1.081380 6.874143 4.810134 8.374909 3.149133 43 H 7.545665 1.080707 9.799140 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994376 2.702508 11.292805 2.164357 9.474306 46 H 7.865915 4.051424 8.926237 2.148217 7.687797 47 H 10.908154 5.048811 13.172235 3.409707 11.036662 48 H 10.015843 5.899597 11.226526 3.410439 9.561486 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238253 6.895621 6.475931 7.220501 34 H 6.981250 6.634801 8.246192 7.954539 8.686312 35 H 6.245106 4.596583 7.173439 5.787743 6.985435 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527785 5.374369 7.590610 6.620105 7.638409 38 H 6.928003 5.496710 7.831922 6.593306 7.692802 39 H 8.741980 7.057262 9.649944 8.147042 9.392509 40 H 11.161265 10.312501 12.409281 11.648636 12.641716 41 H 11.164347 9.507796 12.112839 10.597621 11.862485 42 H 9.276991 8.868907 10.477781 10.117389 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867765 8.765280 10.700644 9.688536 10.625083 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312316 4.500840 4.652593 3.455859 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012945 5.811266 6.567304 6.204106 5.484941 42 H 12.187950 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585016 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821921 6.887712 6.744694 46 H 4.593652 5.575168 4.868602 6.223850 3.671575 47 H 2.674519 8.946510 7.720998 9.032522 8.214598 48 H 2.673212 8.049073 7.047600 8.556582 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268853 4.181591 43 H 6.855972 5.696008 6.559566 8.254983 9.370029 44 H 7.140240 8.292000 3.748074 4.555456 6.653479 45 H 8.034873 6.819071 7.355560 9.204812 11.167890 46 H 5.409832 4.671593 4.716091 6.090210 9.581980 47 H 9.745262 8.545933 8.813002 10.686226 13.296654 48 H 7.740743 6.969860 6.781622 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464735 4.165596 9.284409 0.000000 45 H 11.571456 9.171469 2.215261 10.154318 0.000000 46 H 8.520653 8.399932 4.799604 8.141218 4.297877 47 H 13.147739 11.232123 4.669340 11.549311 2.454356 48 H 10.575810 10.630547 6.335601 9.838788 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680100679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004122 -0.000002052 2 9 -0.000000189 -0.000003000 -0.000002045 3 9 0.000000237 0.000001944 -0.000002396 4 8 0.000000134 0.000001844 0.000000700 5 7 -0.000000337 -0.000001585 0.000003111 6 7 0.000000055 -0.000000248 -0.000001209 7 7 -0.000000100 0.000000156 0.000004317 8 7 -0.000000327 -0.000001683 0.000005090 9 7 0.000000210 0.000003306 0.000002346 10 6 -0.000000010 0.000000034 -0.000000264 11 6 0.000000071 -0.000000487 -0.000002321 12 6 -0.000000215 -0.000001863 0.000001282 13 6 0.000000040 0.000000538 -0.000000830 14 6 0.000000275 0.000001468 -0.000003772 15 6 -0.000000104 -0.000001365 -0.000001820 16 6 0.000000015 -0.000000971 -0.000001688 17 6 0.000000295 0.000002599 -0.000000526 18 6 0.000000029 -0.000001470 -0.000000852 19 6 0.000000072 -0.000000564 -0.000002199 20 6 0.000000312 0.000003106 -0.000001104 21 6 -0.000000336 -0.000002579 0.000003447 22 6 -0.000000260 -0.000003637 -0.000001286 23 6 0.000000210 0.000001491 -0.000001859 24 6 -0.000000027 -0.000000502 -0.000000183 25 6 -0.000000270 0.000000080 0.000005528 26 6 -0.000000345 -0.000001743 0.000000171 27 6 0.000000107 0.000001697 0.000000244 28 6 -0.000000149 -0.000000787 0.000001146 29 6 -0.000000028 0.000002673 0.000000631 30 6 0.000000045 0.000001470 0.000001122 31 6 0.000000408 0.000002550 0.000001697 32 1 -0.000000022 -0.000001738 -0.000003177 33 1 -0.000000258 -0.000001966 0.000001957 34 1 -0.000000319 -0.000003368 0.000000510 35 1 0.000000360 0.000002725 -0.000002975 36 1 0.000000358 0.000002086 -0.000004174 37 1 0.000000307 0.000001053 -0.000005267 38 1 0.000000093 0.000001916 0.000002155 39 1 0.000000329 0.000003818 0.000000065 40 1 -0.000000046 -0.000001810 -0.000002854 41 1 0.000000443 0.000004696 -0.000000845 42 1 -0.000000457 -0.000004002 0.000002614 43 1 -0.000000402 -0.000004954 -0.000001083 44 1 -0.000000163 0.000001204 0.000006751 45 1 -0.000000281 -0.000003435 0.000000004 46 1 0.000000277 0.000002676 -0.000000209 47 1 -0.000000137 -0.000001693 0.000001184 48 1 0.000000387 0.000004440 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000035 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00330 0.00510 0.00557 Eigenvalues --- 0.00722 0.00988 0.01355 0.01393 0.01520 Eigenvalues --- 0.01648 0.01805 0.01884 0.02031 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02321 Eigenvalues --- 0.02423 0.02473 0.02821 0.03706 0.03887 Eigenvalues --- 0.04854 0.05002 0.05185 0.05462 0.05628 Eigenvalues --- 0.05671 0.05917 0.06624 0.06710 0.07027 Eigenvalues --- 0.07710 0.08186 0.08393 0.09245 0.12789 Eigenvalues --- 0.14362 0.15310 0.15791 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16040 Eigenvalues --- 0.16053 0.16081 0.16099 0.16378 0.17344 Eigenvalues --- 0.17931 0.19087 0.19351 0.21031 0.22033 Eigenvalues --- 0.22460 0.22862 0.23173 0.23748 0.23835 Eigenvalues --- 0.24192 0.24478 0.24729 0.24874 0.24971 Eigenvalues --- 0.25126 0.25460 0.26046 0.26383 0.27406 Eigenvalues --- 0.27649 0.28915 0.29343 0.30518 0.31556 Eigenvalues --- 0.32227 0.32734 0.33181 0.33882 0.34440 Eigenvalues --- 0.34512 0.34551 0.34614 0.34880 0.35321 Eigenvalues --- 0.35366 0.35383 0.35422 0.35535 0.35630 Eigenvalues --- 0.35716 0.35778 0.35851 0.36108 0.36160 Eigenvalues --- 0.36854 0.40386 0.41715 0.42379 0.42586 Eigenvalues --- 0.43136 0.43607 0.44903 0.45413 0.46018 Eigenvalues --- 0.46579 0.46714 0.47046 0.47365 0.47435 Eigenvalues --- 0.48032 0.48199 0.48463 0.50172 0.51370 Eigenvalues --- 0.52284 0.53079 0.54495 0.55173 0.59271 Eigenvalues --- 0.62519 0.65072 1.22128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.06007810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42423582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.931598D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975989 -1.370747 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904964 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486359 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765718 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120880 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373312 7.386087 4.187151 40 H 4.582142 8.530579 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865905 4.051424 8.926237 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015834 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238246 6.895623 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620109 7.638410 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112844 10.597624 11.862490 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181595 43 H 6.855971 5.696007 6.559569 8.254986 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740746 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215260 10.154329 0.000000 46 H 8.520655 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232125 4.669340 11.549320 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679548417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 -0.000004108 -0.000002042 2 9 -0.000000214 -0.000002986 -0.000002063 3 9 0.000000234 0.000001944 -0.000002398 4 8 0.000000141 0.000001811 0.000000697 5 7 -0.000000302 -0.000001584 0.000003127 6 7 0.000000090 -0.000000222 -0.000001198 7 7 -0.000000143 0.000000146 0.000004358 8 7 -0.000000319 -0.000001657 0.000005065 9 7 0.000000312 0.000003339 0.000002304 10 6 -0.000000010 0.000000030 -0.000000258 11 6 0.000000067 -0.000000472 -0.000002323 12 6 -0.000000216 -0.000001844 0.000001300 13 6 0.000000036 0.000000527 -0.000000856 14 6 0.000000286 0.000001462 -0.000003777 15 6 -0.000000121 -0.000001408 -0.000001816 16 6 0.000000005 -0.000000988 -0.000001653 17 6 0.000000309 0.000002599 -0.000000516 18 6 0.000000069 -0.000001473 -0.000000878 19 6 0.000000093 -0.000000562 -0.000002185 20 6 0.000000305 0.000003108 -0.000001115 21 6 -0.000000315 -0.000002602 0.000003437 22 6 -0.000000250 -0.000003643 -0.000001321 23 6 0.000000211 0.000001493 -0.000001861 24 6 -0.000000012 -0.000000492 -0.000000192 25 6 -0.000000297 0.000000119 0.000005512 26 6 -0.000000409 -0.000001762 0.000000104 27 6 0.000000129 0.000001706 0.000000343 28 6 -0.000000142 -0.000000791 0.000001164 29 6 -0.000000031 0.000002681 0.000000616 30 6 0.000000131 0.000001496 0.000001076 31 6 0.000000157 0.000002473 0.000001807 32 1 -0.000000016 -0.000001730 -0.000003179 33 1 -0.000000251 -0.000001978 0.000001961 34 1 -0.000000311 -0.000003372 0.000000512 35 1 0.000000363 0.000002727 -0.000002977 36 1 0.000000354 0.000002089 -0.000004172 37 1 0.000000306 0.000001055 -0.000005266 38 1 0.000000078 0.000001916 0.000002152 39 1 0.000000337 0.000003826 0.000000060 40 1 -0.000000052 -0.000001809 -0.000002859 41 1 0.000000445 0.000004695 -0.000000843 42 1 -0.000000457 -0.000004022 0.000002613 43 1 -0.000000421 -0.000004953 -0.000001082 44 1 -0.000000160 0.000001212 0.000006749 45 1 -0.000000255 -0.000003417 -0.000000011 46 1 0.000000295 0.000002673 -0.000000222 47 1 -0.000000141 -0.000001687 0.000001167 48 1 0.000000400 0.000004435 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002017 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 0.000000033 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00328 0.00510 0.00559 Eigenvalues --- 0.00722 0.00988 0.01355 0.01393 0.01520 Eigenvalues --- 0.01648 0.01805 0.01884 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02423 0.02474 0.02820 0.03703 0.03887 Eigenvalues --- 0.04857 0.05002 0.05191 0.05460 0.05628 Eigenvalues --- 0.05671 0.05916 0.06624 0.06711 0.07028 Eigenvalues --- 0.07709 0.08184 0.08395 0.09245 0.12791 Eigenvalues --- 0.14364 0.15302 0.15784 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16041 Eigenvalues --- 0.16058 0.16080 0.16097 0.16376 0.17345 Eigenvalues --- 0.17935 0.19093 0.19356 0.21027 0.22034 Eigenvalues --- 0.22466 0.22845 0.23170 0.23752 0.23835 Eigenvalues --- 0.24194 0.24479 0.24736 0.24873 0.24973 Eigenvalues --- 0.25126 0.25461 0.26046 0.26384 0.27404 Eigenvalues --- 0.27641 0.28913 0.29336 0.30518 0.31580 Eigenvalues --- 0.32226 0.32728 0.33177 0.33885 0.34440 Eigenvalues --- 0.34512 0.34551 0.34615 0.34880 0.35320 Eigenvalues --- 0.35369 0.35383 0.35421 0.35536 0.35634 Eigenvalues --- 0.35721 0.35791 0.35851 0.36110 0.36156 Eigenvalues --- 0.36854 0.40387 0.41670 0.42382 0.42541 Eigenvalues --- 0.43165 0.43686 0.44952 0.45412 0.46011 Eigenvalues --- 0.46576 0.46714 0.47041 0.47346 0.47438 Eigenvalues --- 0.48035 0.48198 0.48446 0.50164 0.51417 Eigenvalues --- 0.52311 0.53081 0.54502 0.55182 0.59265 Eigenvalues --- 0.62493 0.65136 1.22087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.50578223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41921271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.376398D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947797 -0.992666 -1.521983 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938694 3.410093 0.846409 9 7 0 8.794536 0.586767 -1.735844 10 6 0 -1.523915 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400445 2.371651 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138367 -0.425961 1.262439 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707192 29 6 0 5.359254 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388571 1.150084 1.200260 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120341 -1.965570 -1.733714 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334590 -1.263361 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872265 41 1 0 -5.105991 -0.185768 -3.169056 42 1 0 -3.784168 1.870327 2.347764 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189264 4.403717 -0.904961 45 1 0 5.064147 -0.542771 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242931 -0.013654 1.340673 48 1 0 5.451399 0.004605 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123540 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986772 4.557878 5.835089 4.799754 2.196674 9 N 9.349130 12.933759 15.822812 9.619385 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432082 5.731764 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931854 5.058494 6.174876 4.064825 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792301 27 C 4.985254 8.162597 11.110697 5.013459 7.062876 28 C 6.062620 10.025124 13.530508 7.443752 8.886002 29 C 6.297770 9.529672 12.338192 6.196081 8.251320 30 C 6.763654 10.391965 13.503881 7.326111 9.099924 31 C 8.182347 11.784567 14.765719 8.563970 10.370423 32 H 2.792844 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899676 2.520366 5.199144 36 H 4.846318 3.914403 5.431925 3.124687 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993183 5.760226 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061355 6.605167 4.668719 3.130922 45 H 4.404922 8.662799 12.625251 6.917484 7.887808 46 H 4.928049 7.580807 10.212505 4.182412 6.530086 47 H 6.755821 10.860542 14.509653 8.450486 9.722040 48 H 7.127429 10.038850 12.483712 6.421642 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630270 4.466480 12.256881 2.548566 18 C 1.377986 6.117525 7.906386 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819293 4.602646 4.890935 13.600082 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937066 7.764893 4.747996 23 C 7.395714 5.194961 4.979748 14.531268 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567641 25 C 6.594111 1.327919 1.355652 12.343825 4.069052 26 C 3.742677 7.995499 9.863135 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722694 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222035 8.044970 10.217632 3.514481 7.023154 30 C 5.079138 8.970451 11.070267 2.592838 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080580 9.273051 2.816442 36 H 4.023679 5.499988 6.754222 11.015106 2.759811 37 H 3.183472 6.417010 7.837761 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902052 1.933723 39 H 5.242482 3.558759 4.831009 11.546996 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550325 5.200333 5.515139 13.995555 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264600 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244678 9.945066 5.638848 7.038270 46 H 2.461208 6.384408 8.546424 5.654465 5.008885 47 H 5.844826 9.812648 11.704490 3.497563 8.886342 48 H 4.853919 8.325644 10.558219 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582426 5.548939 6.333404 4.472186 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126870 6.925432 4.114315 4.741020 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567562 4.128008 7.414803 5.156950 4.759503 26 C 9.124058 9.107343 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482314 9.483278 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759333 10.793263 10.149292 30 C 10.525039 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620372 7.162570 3.951298 5.120881 43 H 7.562880 8.271686 2.221480 8.916123 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206972 9.459183 2.733605 10.582724 10.810304 46 H 7.470492 6.707306 2.674824 8.704698 8.043942 47 H 11.248155 11.131650 4.647484 12.615482 12.512231 48 H 9.895997 8.927113 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029086 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242293 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803430 1.404076 8.288680 28 C 10.113500 4.392485 12.197026 2.426404 10.192424 29 C 9.578553 4.954243 11.045010 2.426765 9.313705 30 C 10.390703 5.209823 12.190147 2.806816 10.223979 31 C 11.664532 6.608725 13.464016 4.230153 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311347 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933336 5.295419 7.529870 38 H 3.739830 5.586819 5.063216 5.681227 3.226183 39 H 4.610776 7.203547 3.373312 7.386087 4.187154 40 H 4.582141 8.530579 2.162912 10.014827 5.867917 41 H 5.564917 9.384275 2.144977 9.807314 5.253719 42 H 1.081380 6.874139 4.810137 8.374905 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926239 2.148217 7.687791 47 H 10.908153 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226529 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238246 6.895620 6.475925 7.220498 34 H 6.981247 6.634796 8.246189 7.954533 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928007 5.496709 7.831927 6.593305 7.692805 39 H 8.741984 7.057266 9.649949 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648636 12.641716 41 H 11.164350 9.507800 12.112844 10.597625 11.862490 42 H 9.276988 8.868901 10.477778 10.117383 10.870166 43 H 2.893275 4.318019 4.226226 5.310314 5.280274 44 H 9.867768 8.765277 10.700647 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585017 5.190720 5.964662 44 H 11.681925 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821923 6.887710 6.744693 46 H 4.593653 5.575169 4.868594 6.223844 3.671578 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047593 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696008 6.559569 8.254985 9.370025 44 H 7.140239 8.292000 3.748075 4.555457 6.653479 45 H 8.034872 6.819068 7.355565 9.204816 11.167887 46 H 5.409835 4.671599 4.716087 6.090212 9.581980 47 H 9.745262 8.545933 8.813008 10.686231 13.296652 48 H 7.740745 6.969864 6.781620 8.171291 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571459 9.171467 2.215260 10.154324 0.000000 46 H 8.520657 8.399925 4.799604 8.141213 4.297877 47 H 13.147744 11.232120 4.669340 11.549317 2.454356 48 H 10.575815 10.630541 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679837533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2798 2578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1461 435. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 -0.000004116 -0.000002061 2 9 -0.000000165 -0.000003015 -0.000001966 3 9 0.000000297 0.000001951 -0.000002373 4 8 0.000000142 0.000001844 0.000000694 5 7 -0.000000246 -0.000001559 0.000003015 6 7 -0.000000074 -0.000000269 -0.000001293 7 7 -0.000000152 0.000000211 0.000004304 8 7 -0.000000360 -0.000001631 0.000005056 9 7 0.000000138 0.000003288 0.000002382 10 6 0.000000034 0.000000037 -0.000000261 11 6 0.000000070 -0.000000493 -0.000002329 12 6 -0.000000220 -0.000001875 0.000001296 13 6 0.000000112 0.000000573 -0.000000879 14 6 0.000000281 0.000001467 -0.000003779 15 6 -0.000000008 -0.000001340 -0.000001831 16 6 -0.000000041 -0.000000987 -0.000001662 17 6 0.000000209 0.000002599 -0.000000610 18 6 -0.000000205 -0.000001518 -0.000000824 19 6 -0.000000000 -0.000000566 -0.000002251 20 6 0.000000311 0.000003090 -0.000001039 21 6 -0.000000405 -0.000002596 0.000003514 22 6 -0.000000312 -0.000003667 -0.000001121 23 6 0.000000222 0.000001509 -0.000001917 24 6 -0.000000044 -0.000000501 -0.000000194 25 6 -0.000000186 0.000000009 0.000005536 26 6 0.000000032 -0.000001676 0.000000281 27 6 0.000000203 0.000001743 -0.000000072 28 6 -0.000000056 -0.000000711 0.000000646 29 6 0.000000418 0.000002731 0.000000868 30 6 0.000000104 0.000001480 0.000001143 31 6 -0.000000025 0.000002446 0.000001889 32 1 -0.000000034 -0.000001741 -0.000003168 33 1 -0.000000260 -0.000001971 0.000001953 34 1 -0.000000323 -0.000003379 0.000000534 35 1 0.000000360 0.000002727 -0.000002972 36 1 0.000000352 0.000002088 -0.000004175 37 1 0.000000305 0.000001056 -0.000005264 38 1 0.000000086 0.000001914 0.000002162 39 1 0.000000334 0.000003817 0.000000078 40 1 -0.000000042 -0.000001810 -0.000002848 41 1 0.000000454 0.000004694 -0.000000828 42 1 -0.000000472 -0.000004025 0.000002648 43 1 -0.000000374 -0.000004952 -0.000001054 44 1 -0.000000167 0.000001201 0.000006757 45 1 -0.000000324 -0.000003450 0.000000067 46 1 0.000000202 0.000002664 -0.000000212 47 1 -0.000000250 -0.000001716 0.000001162 48 1 0.000000329 0.000004425 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000034 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 Trust test= 0.00D+00 RLast= 7.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00330 0.00510 0.00558 Eigenvalues --- 0.00722 0.00988 0.01355 0.01394 0.01520 Eigenvalues --- 0.01648 0.01805 0.01885 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02423 0.02474 0.02821 0.03705 0.03886 Eigenvalues --- 0.04854 0.05003 0.05187 0.05462 0.05628 Eigenvalues --- 0.05671 0.05917 0.06625 0.06711 0.07030 Eigenvalues --- 0.07711 0.08185 0.08395 0.09244 0.12789 Eigenvalues --- 0.14359 0.15299 0.15789 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16041 Eigenvalues --- 0.16057 0.16080 0.16097 0.16377 0.17347 Eigenvalues --- 0.17932 0.19087 0.19356 0.21011 0.22033 Eigenvalues --- 0.22458 0.22848 0.23174 0.23754 0.23834 Eigenvalues --- 0.24194 0.24479 0.24733 0.24880 0.24973 Eigenvalues --- 0.25127 0.25463 0.26048 0.26388 0.27406 Eigenvalues --- 0.27653 0.28911 0.29350 0.30521 0.31566 Eigenvalues --- 0.32225 0.32732 0.33172 0.33891 0.34441 Eigenvalues --- 0.34514 0.34551 0.34616 0.34880 0.35319 Eigenvalues --- 0.35369 0.35382 0.35422 0.35536 0.35636 Eigenvalues --- 0.35727 0.35791 0.35857 0.36112 0.36163 Eigenvalues --- 0.36843 0.40408 0.41721 0.42381 0.42628 Eigenvalues --- 0.43185 0.43528 0.44902 0.45416 0.46019 Eigenvalues --- 0.46591 0.46719 0.47063 0.47365 0.47428 Eigenvalues --- 0.48032 0.48205 0.48439 0.50144 0.51419 Eigenvalues --- 0.52278 0.53082 0.54489 0.55168 0.59273 Eigenvalues --- 0.62503 0.65103 1.22117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.59751906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42423037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.259492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127333 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886004 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884373 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625253 6.917485 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327919 1.355652 12.343823 4.069052 26 C 3.742678 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550324 5.200331 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654464 5.008882 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524191 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620109 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887715 6.744692 46 H 4.593652 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559568 8.254985 9.370026 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819067 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740745 6.969866 6.781616 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215261 10.154328 0.000000 46 H 8.520654 8.399923 4.799604 8.141207 4.297877 47 H 13.147744 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680035267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3344 2930. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004115 -0.000002030 2 9 -0.000000190 -0.000003002 -0.000001980 3 9 0.000000274 0.000001949 -0.000002383 4 8 0.000000121 0.000001796 0.000000698 5 7 -0.000000240 -0.000001561 0.000003045 6 7 0.000000037 -0.000000229 -0.000001228 7 7 -0.000000188 0.000000185 0.000004371 8 7 -0.000000354 -0.000001617 0.000005051 9 7 0.000000149 0.000003296 0.000002378 10 6 0.000000018 0.000000041 -0.000000268 11 6 0.000000047 -0.000000487 -0.000002342 12 6 -0.000000214 -0.000001865 0.000001311 13 6 0.000000100 0.000000547 -0.000000871 14 6 0.000000283 0.000001468 -0.000003773 15 6 -0.000000032 -0.000001374 -0.000001834 16 6 -0.000000021 -0.000000983 -0.000001703 17 6 0.000000244 0.000002596 -0.000000572 18 6 -0.000000097 -0.000001514 -0.000000862 19 6 0.000000030 -0.000000567 -0.000002221 20 6 0.000000325 0.000003099 -0.000001061 21 6 -0.000000369 -0.000002598 0.000003483 22 6 -0.000000279 -0.000003644 -0.000001237 23 6 0.000000206 0.000001500 -0.000001888 24 6 -0.000000053 -0.000000503 -0.000000175 25 6 -0.000000215 0.000000044 0.000005516 26 6 -0.000000158 -0.000001719 0.000000250 27 6 0.000000122 0.000001723 0.000000090 28 6 -0.000000112 -0.000000756 0.000000903 29 6 0.000000172 0.000002706 0.000000727 30 6 0.000000023 0.000001463 0.000001184 31 6 0.000000326 0.000002520 0.000001725 32 1 -0.000000024 -0.000001732 -0.000003176 33 1 -0.000000248 -0.000001972 0.000001963 34 1 -0.000000318 -0.000003369 0.000000514 35 1 0.000000362 0.000002727 -0.000002974 36 1 0.000000351 0.000002087 -0.000004174 37 1 0.000000307 0.000001052 -0.000005266 38 1 0.000000074 0.000001919 0.000002160 39 1 0.000000340 0.000003824 0.000000071 40 1 -0.000000043 -0.000001809 -0.000002850 41 1 0.000000449 0.000004695 -0.000000838 42 1 -0.000000460 -0.000004029 0.000002630 43 1 -0.000000395 -0.000004951 -0.000001075 44 1 -0.000000169 0.000001207 0.000006758 45 1 -0.000000312 -0.000003436 0.000000025 46 1 0.000000245 0.000002662 -0.000000199 47 1 -0.000000190 -0.000001701 0.000001190 48 1 0.000000353 0.000004428 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000013 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 Trust test= 0.00D+00 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00558 Eigenvalues --- 0.00723 0.00988 0.01355 0.01394 0.01520 Eigenvalues --- 0.01648 0.01805 0.01885 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02423 0.02474 0.02821 0.03705 0.03886 Eigenvalues --- 0.04856 0.05004 0.05192 0.05461 0.05628 Eigenvalues --- 0.05671 0.05916 0.06624 0.06712 0.07031 Eigenvalues --- 0.07711 0.08188 0.08394 0.09245 0.12790 Eigenvalues --- 0.14359 0.15303 0.15790 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16055 0.16079 0.16099 0.16379 0.17348 Eigenvalues --- 0.17936 0.19090 0.19360 0.21015 0.22033 Eigenvalues --- 0.22459 0.22855 0.23173 0.23752 0.23835 Eigenvalues --- 0.24195 0.24479 0.24735 0.24881 0.24972 Eigenvalues --- 0.25128 0.25463 0.26048 0.26387 0.27409 Eigenvalues --- 0.27652 0.28911 0.29338 0.30520 0.31560 Eigenvalues --- 0.32222 0.32730 0.33180 0.33893 0.34441 Eigenvalues --- 0.34515 0.34552 0.34617 0.34879 0.35320 Eigenvalues --- 0.35369 0.35382 0.35422 0.35536 0.35635 Eigenvalues --- 0.35726 0.35792 0.35857 0.36114 0.36165 Eigenvalues --- 0.36847 0.40421 0.41746 0.42382 0.42598 Eigenvalues --- 0.43153 0.43584 0.44890 0.45416 0.46021 Eigenvalues --- 0.46575 0.46718 0.47058 0.47368 0.47428 Eigenvalues --- 0.48036 0.48199 0.48438 0.50144 0.51412 Eigenvalues --- 0.52278 0.53083 0.54491 0.55170 0.59276 Eigenvalues --- 0.62506 0.65133 1.22159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.08145905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42213908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.135372D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132249 -0.415487 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870326 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403717 -0.904961 45 1 0 5.064149 -0.542773 2.339073 46 1 0 3.254120 -0.529262 -1.559050 47 1 0 7.242932 -0.013656 1.340672 48 1 0 5.451397 0.004607 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557879 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846319 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887810 46 H 4.928049 7.580806 10.212503 4.182410 6.530085 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483710 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602646 4.890934 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384406 8.546422 5.654465 5.008883 47 H 5.844826 9.812648 11.704492 3.497562 8.886342 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925433 4.114315 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951297 5.120880 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113501 4.392485 12.197025 2.426404 10.192424 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582141 8.530580 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874141 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865907 4.051424 8.926237 2.148217 7.687788 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015836 5.899597 11.226527 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475925 7.220498 34 H 6.981249 6.634797 8.246191 7.954534 8.686309 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496707 7.831926 6.593303 7.692803 39 H 8.741983 7.057264 9.649948 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112842 10.597623 11.862488 42 H 9.276990 8.868901 10.477780 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765275 10.700647 9.688531 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204106 5.484943 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887713 6.744692 46 H 4.593653 5.575169 4.868594 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.292000 3.748074 4.555456 6.653480 45 H 8.034872 6.819068 7.355565 9.204816 11.167889 46 H 5.409835 4.671599 4.716085 6.090209 9.581979 47 H 9.745261 8.545932 8.813007 10.686230 13.296653 48 H 7.740745 6.969865 6.781618 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171470 2.215261 10.154325 0.000000 46 H 8.520654 8.399925 4.799604 8.141210 4.297877 47 H 13.147743 11.232123 4.669340 11.549317 2.454356 48 H 10.575812 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679790140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004131 -0.000001951 2 9 -0.000000166 -0.000003020 -0.000001939 3 9 0.000000280 0.000001949 -0.000002379 4 8 0.000000138 0.000001844 0.000000714 5 7 -0.000000241 -0.000001552 0.000003005 6 7 0.000000064 -0.000000244 -0.000001201 7 7 -0.000000168 0.000000195 0.000004329 8 7 -0.000000366 -0.000001630 0.000005063 9 7 0.000000112 0.000003283 0.000002396 10 6 0.000000008 0.000000043 -0.000000284 11 6 -0.000000007 -0.000000490 -0.000002367 12 6 -0.000000227 -0.000001866 0.000001291 13 6 0.000000099 0.000000563 -0.000000876 14 6 0.000000283 0.000001471 -0.000003780 15 6 0.000000073 -0.000001330 -0.000001900 16 6 -0.000000021 -0.000000963 -0.000001743 17 6 0.000000235 0.000002594 -0.000000568 18 6 -0.000000303 -0.000001525 -0.000000954 19 6 0.000000008 -0.000000573 -0.000002219 20 6 0.000000331 0.000003098 -0.000001048 21 6 -0.000000394 -0.000002603 0.000003517 22 6 -0.000000253 -0.000003650 -0.000001180 23 6 0.000000211 0.000001505 -0.000001916 24 6 -0.000000069 -0.000000510 -0.000000139 25 6 -0.000000178 0.000000012 0.000005520 26 6 0.000000018 -0.000001686 0.000000278 27 6 0.000000153 0.000001739 -0.000000046 28 6 -0.000000063 -0.000000721 0.000000640 29 6 0.000000414 0.000002741 0.000000848 30 6 0.000000046 0.000001462 0.000001212 31 6 0.000000098 0.000002474 0.000001824 32 1 -0.000000036 -0.000001746 -0.000003153 33 1 -0.000000247 -0.000001971 0.000001958 34 1 -0.000000322 -0.000003384 0.000000537 35 1 0.000000360 0.000002727 -0.000002968 36 1 0.000000356 0.000002089 -0.000004170 37 1 0.000000308 0.000001053 -0.000005260 38 1 0.000000089 0.000001907 0.000002160 39 1 0.000000325 0.000003815 0.000000080 40 1 -0.000000044 -0.000001812 -0.000002846 41 1 0.000000450 0.000004694 -0.000000833 42 1 -0.000000466 -0.000004024 0.000002639 43 1 -0.000000382 -0.000004953 -0.000001053 44 1 -0.000000168 0.000001202 0.000006761 45 1 -0.000000332 -0.000003448 0.000000052 46 1 0.000000216 0.000002662 -0.000000198 47 1 -0.000000244 -0.000001714 0.000001176 48 1 0.000000324 0.000004424 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002016 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 0.000000028 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 Trust test= 0.00D+00 RLast= 3.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00216 0.00331 0.00509 0.00557 Eigenvalues --- 0.00724 0.00988 0.01355 0.01394 0.01520 Eigenvalues --- 0.01648 0.01805 0.01885 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02424 0.02474 0.02821 0.03704 0.03886 Eigenvalues --- 0.04854 0.05003 0.05188 0.05462 0.05628 Eigenvalues --- 0.05671 0.05917 0.06624 0.06712 0.07033 Eigenvalues --- 0.07711 0.08187 0.08393 0.09244 0.12788 Eigenvalues --- 0.14356 0.15305 0.15789 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16054 0.16080 0.16101 0.16379 0.17348 Eigenvalues --- 0.17933 0.19086 0.19361 0.21016 0.22034 Eigenvalues --- 0.22457 0.22861 0.23176 0.23756 0.23836 Eigenvalues --- 0.24193 0.24480 0.24729 0.24877 0.24971 Eigenvalues --- 0.25128 0.25463 0.26048 0.26391 0.27417 Eigenvalues --- 0.27663 0.28923 0.29346 0.30522 0.31542 Eigenvalues --- 0.32226 0.32739 0.33181 0.33903 0.34440 Eigenvalues --- 0.34516 0.34552 0.34617 0.34880 0.35321 Eigenvalues --- 0.35367 0.35382 0.35423 0.35536 0.35634 Eigenvalues --- 0.35725 0.35786 0.35858 0.36115 0.36165 Eigenvalues --- 0.36844 0.40432 0.41778 0.42385 0.42636 Eigenvalues --- 0.43183 0.43501 0.44879 0.45417 0.46018 Eigenvalues --- 0.46585 0.46720 0.47065 0.47377 0.47427 Eigenvalues --- 0.48038 0.48216 0.48444 0.50163 0.51374 Eigenvalues --- 0.52259 0.53083 0.54490 0.55175 0.59280 Eigenvalues --- 0.62514 0.65107 1.22204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.62764753D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43140595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.785794D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992667 -1.521985 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030861 2.790811 -0.214907 8 7 0 -3.938695 3.410094 0.846404 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970277 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162856 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361747 -2.155279 21 6 0 -3.400447 2.371653 1.469801 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172207 26 6 0 5.138371 -0.425971 1.262437 27 6 0 4.132247 -0.415478 -0.932903 28 6 0 6.369736 -0.127340 0.707190 29 6 0 5.359251 -0.116855 -1.500657 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335794 -1.260864 32 1 0 -1.480742 -1.969849 1.007719 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368899 2.023098 35 1 0 -0.120342 -1.965572 -1.733710 36 1 0 -1.752280 -2.572956 -1.399082 37 1 0 -0.343099 -3.381673 -0.694404 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718020 0.172071 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105989 -0.185768 -3.169057 42 1 0 -3.784171 1.870330 2.347761 43 1 0 3.092613 -1.056653 3.208757 44 1 0 -3.189262 4.403715 -0.904966 45 1 0 5.064153 -0.542790 2.339071 46 1 0 3.254117 -0.529246 -1.559048 47 1 0 7.242935 -0.013672 1.340669 48 1 0 5.451393 0.004623 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805430 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619382 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931856 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734152 12.415698 6.486360 7.792309 27 C 4.985254 8.162596 11.110694 5.013453 7.062870 28 C 6.062621 10.025127 13.530509 7.443753 8.886008 29 C 6.297770 9.529671 12.338188 6.196076 8.251315 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765716 8.563967 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846318 3.914399 5.431924 3.124689 5.125770 37 H 3.964987 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993187 5.760226 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059640 6.589888 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662804 12.625255 6.917489 7.887820 46 H 4.928049 7.580803 10.212499 4.182402 6.530075 47 H 6.755821 10.860546 14.509654 8.450488 9.722049 48 H 7.127429 10.038847 12.483706 6.421635 8.673998 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994398 2.566520 17 C 5.484111 3.630268 4.466478 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819292 4.602645 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995505 9.863143 4.835585 6.807088 27 C 2.837544 6.984247 9.107198 4.835921 5.722691 28 C 4.879112 8.940687 10.899384 3.515398 7.935419 29 C 4.222036 8.044962 10.217625 3.514480 7.023151 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558756 4.831006 11.546992 2.716234 40 H 7.614924 5.836484 5.196892 15.126218 4.719977 41 H 7.550324 5.200331 5.515136 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287106 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244690 9.945080 5.638848 7.038275 46 H 2.461208 6.384393 8.546411 5.654464 5.008878 47 H 5.844826 9.812657 11.704501 3.497562 8.886345 48 H 4.853919 8.325631 10.558207 3.495618 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687954 8.310175 6.611821 4.721850 27 C 5.227209 6.046803 7.132300 5.283693 4.131877 28 C 7.355722 7.865980 9.434869 7.672175 5.972264 29 C 6.590918 7.326700 8.411078 6.556641 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752522 8.532479 6.954341 4.842800 46 H 4.582425 5.548932 6.333398 4.472190 3.733568 47 H 8.292700 8.715867 10.397190 8.668038 6.866040 48 H 7.061069 7.838651 8.701078 6.855001 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741019 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287802 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124061 9.107344 2.503343 10.490291 10.477611 27 C 8.196841 7.623731 2.482315 9.483275 8.981919 28 C 10.336200 10.121194 3.772431 11.691629 11.500088 29 C 9.524190 8.803317 3.759334 10.793260 10.149288 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620372 7.162573 3.951300 5.120880 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172894 45 H 9.206977 9.459187 2.733606 10.582729 10.810307 46 H 7.470488 6.707300 2.674824 8.704693 8.043935 47 H 11.248158 11.131652 4.647485 12.615485 12.512233 48 H 9.895993 8.927106 4.628948 11.105775 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218761 8.242293 0.000000 26 C 8.987831 3.009791 11.079725 1.404608 9.261139 27 C 8.383470 3.777861 9.803427 1.404076 8.288671 28 C 10.113507 4.392486 12.197026 2.426404 10.192429 29 C 9.578549 4.954243 11.045007 2.426765 9.313697 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464014 4.230153 11.363386 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038415 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187151 40 H 4.582143 8.530581 2.162913 10.014827 5.867919 41 H 5.564915 9.384276 2.144976 9.807313 5.253716 42 H 1.081380 6.874144 4.810137 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994391 2.702508 11.292810 2.164357 9.474324 46 H 7.865898 4.051424 8.926233 2.148217 7.687775 47 H 10.908164 5.048811 13.172239 3.409707 11.036676 48 H 10.015828 5.899597 11.226523 3.410439 9.561466 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747601 5.238243 6.895627 6.475922 7.220499 34 H 6.981255 6.634795 8.246196 7.954533 8.686311 35 H 6.245104 4.596585 7.173437 5.787746 6.985436 36 H 7.692483 6.284878 8.739826 7.524401 8.674141 37 H 6.527780 5.374376 7.590606 6.620111 7.638410 38 H 6.928010 5.496701 7.831928 6.593298 7.692802 39 H 8.741985 7.057261 9.649950 8.147041 9.392511 40 H 11.161266 10.312498 12.409281 11.648634 12.641716 41 H 11.164351 9.507795 12.112843 10.597620 11.862488 42 H 9.276997 8.868898 10.477785 10.117380 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867774 8.765267 10.700652 9.688523 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707661 6.436888 41 H 13.012947 5.811267 6.567303 6.204105 5.484943 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190725 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821935 6.887722 6.744690 46 H 4.593652 5.575169 4.868586 6.223840 3.671581 47 H 2.674519 8.946510 7.721007 9.032529 8.214595 48 H 2.673212 8.049074 7.047587 8.556573 5.969368 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550297 5.268854 4.181596 43 H 6.855971 5.696007 6.559568 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555453 6.653481 45 H 8.034870 6.819062 7.355572 9.204819 11.167891 46 H 5.409838 4.671606 4.716074 6.090204 9.581976 47 H 9.745259 8.545927 8.813011 10.686232 13.296655 48 H 7.740747 6.969870 6.781610 8.171283 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571462 9.171481 2.215260 10.154337 0.000000 46 H 8.520650 8.399917 4.799604 8.141195 4.297877 47 H 13.147745 11.232131 4.669340 11.549326 2.454356 48 H 10.575807 10.630534 6.335601 9.838767 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679430349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3440 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000271 -0.000004112 -0.000002059 2 9 -0.000000194 -0.000002999 -0.000001989 3 9 0.000000264 0.000001947 -0.000002386 4 8 0.000000125 0.000001804 0.000000701 5 7 -0.000000248 -0.000001560 0.000003057 6 7 0.000000035 -0.000000236 -0.000001204 7 7 -0.000000177 0.000000177 0.000004370 8 7 -0.000000355 -0.000001629 0.000005052 9 7 0.000000180 0.000003306 0.000002364 10 6 0.000000013 0.000000028 -0.000000263 11 6 0.000000039 -0.000000474 -0.000002331 12 6 -0.000000211 -0.000001870 0.000001313 13 6 0.000000090 0.000000546 -0.000000858 14 6 0.000000286 0.000001464 -0.000003768 15 6 -0.000000091 -0.000001389 -0.000001843 16 6 -0.000000021 -0.000000982 -0.000001713 17 6 0.000000261 0.000002594 -0.000000557 18 6 -0.000000052 -0.000001504 -0.000000867 19 6 0.000000045 -0.000000566 -0.000002207 20 6 0.000000317 0.000003101 -0.000001076 21 6 -0.000000361 -0.000002594 0.000003480 22 6 -0.000000261 -0.000003644 -0.000001234 23 6 0.000000208 0.000001500 -0.000001880 24 6 -0.000000031 -0.000000497 -0.000000168 25 6 -0.000000225 0.000000058 0.000005518 26 6 -0.000000211 -0.000001731 0.000000227 27 6 0.000000122 0.000001719 0.000000144 28 6 -0.000000120 -0.000000762 0.000000976 29 6 0.000000117 0.000002698 0.000000678 30 6 0.000000021 0.000001465 0.000001178 31 6 0.000000338 0.000002520 0.000001716 32 1 -0.000000015 -0.000001726 -0.000003182 33 1 -0.000000255 -0.000001972 0.000001963 34 1 -0.000000314 -0.000003364 0.000000509 35 1 0.000000363 0.000002726 -0.000002979 36 1 0.000000352 0.000002086 -0.000004174 37 1 0.000000307 0.000001054 -0.000005267 38 1 0.000000072 0.000001915 0.000002157 39 1 0.000000339 0.000003826 0.000000065 40 1 -0.000000044 -0.000001808 -0.000002852 41 1 0.000000448 0.000004696 -0.000000841 42 1 -0.000000456 -0.000004032 0.000002624 43 1 -0.000000403 -0.000004950 -0.000001080 44 1 -0.000000168 0.000001207 0.000006756 45 1 -0.000000299 -0.000003428 0.000000010 46 1 0.000000257 0.000002663 -0.000000206 47 1 -0.000000177 -0.000001698 0.000001191 48 1 0.000000361 0.000004429 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000018 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00557 Eigenvalues --- 0.00724 0.00988 0.01356 0.01393 0.01520 Eigenvalues --- 0.01648 0.01805 0.01885 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02424 0.02474 0.02820 0.03707 0.03886 Eigenvalues --- 0.04856 0.05004 0.05194 0.05460 0.05628 Eigenvalues --- 0.05671 0.05916 0.06625 0.06713 0.07036 Eigenvalues --- 0.07712 0.08188 0.08394 0.09245 0.12790 Eigenvalues --- 0.14359 0.15307 0.15785 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16054 0.16081 0.16099 0.16381 0.17348 Eigenvalues --- 0.17938 0.19087 0.19365 0.21012 0.22033 Eigenvalues --- 0.22458 0.22858 0.23175 0.23755 0.23838 Eigenvalues --- 0.24193 0.24480 0.24732 0.24874 0.24971 Eigenvalues --- 0.25131 0.25463 0.26046 0.26391 0.27417 Eigenvalues --- 0.27657 0.28927 0.29339 0.30523 0.31549 Eigenvalues --- 0.32234 0.32734 0.33184 0.33905 0.34441 Eigenvalues --- 0.34517 0.34552 0.34617 0.34880 0.35320 Eigenvalues --- 0.35367 0.35382 0.35423 0.35536 0.35632 Eigenvalues --- 0.35721 0.35785 0.35855 0.36117 0.36165 Eigenvalues --- 0.36849 0.40431 0.41778 0.42383 0.42601 Eigenvalues --- 0.43162 0.43611 0.44890 0.45417 0.46020 Eigenvalues --- 0.46582 0.46718 0.47060 0.47375 0.47428 Eigenvalues --- 0.48039 0.48206 0.48459 0.50151 0.51373 Eigenvalues --- 0.52268 0.53084 0.54497 0.55174 0.59281 Eigenvalues --- 0.62507 0.65126 1.22209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.35645765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42156504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.786355D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992665 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790812 -0.214903 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752281 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370745 0.872262 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870325 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557877 5.835087 4.799753 2.196674 9 N 9.349131 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432081 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062621 10.025127 13.530507 7.443750 8.886003 29 C 6.297770 9.529673 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099925 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589885 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887810 46 H 4.928049 7.580807 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722041 48 H 7.127429 10.038850 12.483708 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242480 3.558759 4.831008 11.546992 2.716234 40 H 7.614925 5.836483 5.196888 15.126219 4.719978 41 H 7.550323 5.200333 5.515138 13.995550 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897774 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384407 8.546423 5.654465 5.008883 47 H 5.844826 9.812648 11.704492 3.497562 8.886341 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124060 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803318 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172234 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162572 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147962 5.913762 5.172896 45 H 9.206974 9.459182 2.733606 10.582726 10.810304 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803428 1.404076 8.288679 28 C 10.113502 4.392486 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045008 2.426765 9.313704 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386084 4.187154 40 H 4.582139 8.530581 2.162912 10.014828 5.867916 41 H 5.564916 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865908 4.051424 8.926236 2.148217 7.687789 47 H 10.908156 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226526 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981250 6.634797 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496707 7.831925 6.593303 7.692802 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276991 8.868902 10.477781 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765275 10.700646 9.688531 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821925 6.887713 6.744693 46 H 4.593653 5.575169 4.868595 6.223845 3.671578 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555457 6.653479 45 H 8.034872 6.819068 7.355564 9.204815 11.167890 46 H 5.409835 4.671599 4.716085 6.090208 9.581979 47 H 9.745262 8.545932 8.813006 10.686228 13.296654 48 H 7.740745 6.969865 6.781618 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520653 8.399925 4.799604 8.141210 4.297877 47 H 13.147741 11.232124 4.669340 11.549316 2.454356 48 H 10.575810 10.630541 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679814531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000004116 -0.000002075 2 9 -0.000000180 -0.000003004 -0.000002035 3 9 0.000000265 0.000001948 -0.000002387 4 8 0.000000142 0.000001846 0.000000693 5 7 -0.000000282 -0.000001553 0.000003051 6 7 0.000000018 -0.000000251 -0.000001244 7 7 -0.000000131 0.000000167 0.000004327 8 7 -0.000000351 -0.000001649 0.000005085 9 7 0.000000282 0.000003321 0.000002313 10 6 0.000000021 0.000000035 -0.000000257 11 6 0.000000089 -0.000000494 -0.000002315 12 6 -0.000000222 -0.000001863 0.000001298 13 6 0.000000074 0.000000547 -0.000000825 14 6 0.000000279 0.000001468 -0.000003769 15 6 -0.000000104 -0.000001364 -0.000001795 16 6 -0.000000025 -0.000000986 -0.000001654 17 6 0.000000253 0.000002603 -0.000000582 18 6 0.000000005 -0.000001474 -0.000000833 19 6 0.000000058 -0.000000561 -0.000002219 20 6 0.000000302 0.000003099 -0.000001080 21 6 -0.000000372 -0.000002603 0.000003473 22 6 -0.000000283 -0.000003648 -0.000001250 23 6 0.000000211 0.000001495 -0.000001879 24 6 -0.000000007 -0.000000496 -0.000000204 25 6 -0.000000220 0.000000039 0.000005525 26 6 -0.000000262 -0.000001722 0.000000179 27 6 0.000000171 0.000001711 0.000000179 28 6 -0.000000107 -0.000000754 0.000000951 29 6 0.000000145 0.000002692 0.000000728 30 6 0.000000132 0.000001490 0.000001072 31 6 0.000000019 0.000002460 0.000001874 32 1 -0.000000027 -0.000001735 -0.000003177 33 1 -0.000000263 -0.000001972 0.000001953 34 1 -0.000000321 -0.000003373 0.000000520 35 1 0.000000361 0.000002727 -0.000002978 36 1 0.000000353 0.000002086 -0.000004176 37 1 0.000000305 0.000001056 -0.000005266 38 1 0.000000088 0.000001915 0.000002156 39 1 0.000000335 0.000003819 0.000000066 40 1 -0.000000042 -0.000001809 -0.000002853 41 1 0.000000450 0.000004695 -0.000000839 42 1 -0.000000462 -0.000004008 0.000002630 43 1 -0.000000397 -0.000004955 -0.000001081 44 1 -0.000000167 0.000001208 0.000006753 45 1 -0.000000293 -0.000003440 0.000000018 46 1 0.000000257 0.000002673 -0.000000210 47 1 -0.000000181 -0.000001703 0.000001177 48 1 0.000000363 0.000004433 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 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 0.000000015 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00331 0.00509 0.00557 Eigenvalues --- 0.00723 0.00988 0.01355 0.01394 0.01520 Eigenvalues --- 0.01648 0.01806 0.01885 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02424 0.02474 0.02821 0.03706 0.03887 Eigenvalues --- 0.04855 0.05003 0.05191 0.05462 0.05628 Eigenvalues --- 0.05671 0.05916 0.06627 0.06713 0.07036 Eigenvalues --- 0.07714 0.08190 0.08397 0.09245 0.12787 Eigenvalues --- 0.14361 0.15304 0.15787 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16056 0.16081 0.16098 0.16379 0.17349 Eigenvalues --- 0.17934 0.19086 0.19364 0.21024 0.22032 Eigenvalues --- 0.22458 0.22853 0.23174 0.23761 0.23835 Eigenvalues --- 0.24191 0.24480 0.24735 0.24877 0.24972 Eigenvalues --- 0.25132 0.25465 0.26046 0.26395 0.27418 Eigenvalues --- 0.27650 0.28921 0.29357 0.30527 0.31545 Eigenvalues --- 0.32233 0.32738 0.33172 0.33912 0.34441 Eigenvalues --- 0.34517 0.34552 0.34617 0.34880 0.35321 Eigenvalues --- 0.35368 0.35383 0.35424 0.35536 0.35633 Eigenvalues --- 0.35723 0.35788 0.35855 0.36118 0.36164 Eigenvalues --- 0.36853 0.40424 0.41742 0.42383 0.42591 Eigenvalues --- 0.43178 0.43615 0.44906 0.45420 0.46022 Eigenvalues --- 0.46589 0.46719 0.47060 0.47371 0.47430 Eigenvalues --- 0.48038 0.48215 0.48462 0.50140 0.51385 Eigenvalues --- 0.52281 0.53086 0.54495 0.55170 0.59278 Eigenvalues --- 0.62501 0.65093 1.22157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.52756817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42481940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 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2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 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D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.445402D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992666 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116862 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904964 45 1 0 5.064150 -0.542778 2.339073 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061356 6.605166 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530082 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483709 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630269 4.466477 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217629 3.514480 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550324 5.200331 5.515135 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910119 45 H 4.100916 8.244683 9.945072 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654465 5.008882 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548937 6.333401 4.472188 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128005 7.414803 5.156950 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218760 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474316 46 H 7.865905 4.051424 8.926236 2.148217 7.687784 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015834 5.899597 11.226526 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475924 7.220499 34 H 6.981251 6.634796 8.246192 7.954534 8.686310 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739827 7.524401 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928008 5.496706 7.831927 6.593302 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868900 10.477781 10.117382 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700649 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559569 8.254986 9.370026 44 H 7.140238 8.291999 3.748074 4.555453 6.653480 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409836 4.671601 4.716082 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296654 48 H 7.740746 6.969867 6.781616 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571460 9.171473 2.215260 10.154329 0.000000 46 H 8.520654 8.399922 4.799604 8.141205 4.297877 47 H 13.147744 11.232125 4.669340 11.549320 2.454356 48 H 10.575812 10.630538 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679895380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3654 2935. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004103 -0.000002084 2 9 -0.000000199 -0.000002993 -0.000002026 3 9 0.000000285 0.000001952 -0.000002384 4 8 0.000000128 0.000001801 0.000000691 5 7 -0.000000248 -0.000001548 0.000003031 6 7 0.000000026 -0.000000232 -0.000001238 7 7 -0.000000194 0.000000168 0.000004393 8 7 -0.000000365 -0.000001617 0.000005066 9 7 0.000000282 0.000003331 0.000002316 10 6 0.000000040 0.000000044 -0.000000256 11 6 0.000000106 -0.000000483 -0.000002320 12 6 -0.000000215 -0.000001849 0.000001312 13 6 0.000000091 0.000000538 -0.000000845 14 6 0.000000286 0.000001466 -0.000003771 15 6 -0.000000143 -0.000001405 -0.000001792 16 6 -0.000000048 -0.000001004 -0.000001633 17 6 0.000000245 0.000002605 -0.000000599 18 6 0.000000082 -0.000001480 -0.000000809 19 6 0.000000058 -0.000000557 -0.000002236 20 6 0.000000295 0.000003094 -0.000001073 21 6 -0.000000342 -0.000002622 0.000003483 22 6 -0.000000279 -0.000003647 -0.000001289 23 6 0.000000201 0.000001494 -0.000001872 24 6 -0.000000019 -0.000000492 -0.000000217 25 6 -0.000000202 0.000000056 0.000005487 26 6 -0.000000352 -0.000001749 0.000000158 27 6 0.000000140 0.000001711 0.000000263 28 6 -0.000000129 -0.000000776 0.000001074 29 6 0.000000031 0.000002684 0.000000672 30 6 0.000000124 0.000001495 0.000001071 31 6 0.000000163 0.000002476 0.000001809 32 1 -0.000000025 -0.000001732 -0.000003179 33 1 -0.000000257 -0.000001979 0.000001961 34 1 -0.000000318 -0.000003374 0.000000514 35 1 0.000000362 0.000002727 -0.000002977 36 1 0.000000347 0.000002087 -0.000004176 37 1 0.000000305 0.000001055 -0.000005268 38 1 0.000000076 0.000001920 0.000002157 39 1 0.000000349 0.000003826 0.000000066 40 1 -0.000000041 -0.000001807 -0.000002855 41 1 0.000000453 0.000004696 -0.000000836 42 1 -0.000000468 -0.000004028 0.000002633 43 1 -0.000000411 -0.000004951 -0.000001085 44 1 -0.000000172 0.000001216 0.000006753 45 1 -0.000000272 -0.000003425 0.000000005 46 1 0.000000275 0.000002670 -0.000000216 47 1 -0.000000151 -0.000001692 0.000001180 48 1 0.000000383 0.000004433 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000025 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 Trust test= 0.00D+00 RLast= 6.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00217 0.00330 0.00510 0.00559 Eigenvalues --- 0.00723 0.00988 0.01356 0.01394 0.01520 Eigenvalues --- 0.01648 0.01806 0.01885 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02424 0.02474 0.02821 0.03706 0.03887 Eigenvalues --- 0.04856 0.05004 0.05195 0.05461 0.05628 Eigenvalues --- 0.05671 0.05915 0.06627 0.06714 0.07035 Eigenvalues --- 0.07713 0.08192 0.08398 0.09244 0.12790 Eigenvalues --- 0.14364 0.15303 0.15790 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16060 0.16080 0.16096 0.16380 0.17350 Eigenvalues --- 0.17938 0.19088 0.19369 0.21018 0.22033 Eigenvalues --- 0.22460 0.22846 0.23172 0.23764 0.23836 Eigenvalues --- 0.24194 0.24482 0.24740 0.24885 0.24973 Eigenvalues --- 0.25133 0.25467 0.26046 0.26395 0.27417 Eigenvalues --- 0.27643 0.28914 0.29352 0.30526 0.31565 Eigenvalues --- 0.32229 0.32731 0.33170 0.33913 0.34441 Eigenvalues --- 0.34518 0.34552 0.34617 0.34880 0.35321 Eigenvalues --- 0.35369 0.35384 0.35422 0.35537 0.35636 Eigenvalues --- 0.35724 0.35794 0.35856 0.36119 0.36167 Eigenvalues --- 0.36853 0.40427 0.41706 0.42380 0.42559 Eigenvalues --- 0.43174 0.43704 0.44917 0.45423 0.46026 Eigenvalues --- 0.46584 0.46718 0.47054 0.47363 0.47432 Eigenvalues --- 0.48040 0.48201 0.48453 0.50130 0.51393 Eigenvalues --- 0.52286 0.53088 0.54496 0.55162 0.59292 Eigenvalues --- 0.62485 0.65136 1.22110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.61784821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42044735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 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0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.519455D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410093 0.846408 9 7 0 8.794535 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400445 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707192 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784169 1.870326 2.347762 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189262 4.403717 -0.904962 45 1 0 5.064148 -0.542772 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242931 -0.013654 1.340673 48 1 0 5.451398 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486357 7.792301 27 C 4.985254 8.162597 11.110696 5.013458 7.062875 28 C 6.062620 10.025125 13.530508 7.443751 8.886002 29 C 6.297770 9.529672 12.338191 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099923 31 C 8.182347 11.784567 14.765718 8.563968 10.370422 32 H 2.792844 2.384664 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993183 5.760225 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884373 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917484 7.887808 46 H 4.928049 7.580806 10.212504 4.182411 6.530085 47 H 6.755821 10.860542 14.509652 8.450485 9.722040 48 H 7.127429 10.038849 12.483711 6.421641 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222035 8.044968 10.217631 3.514481 7.023153 30 C 5.079138 8.970449 11.070266 2.592838 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016461 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558759 4.831008 11.546994 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995554 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264600 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244678 9.945067 5.638848 7.038270 46 H 2.461208 6.384406 8.546423 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325642 10.558217 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493765 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925432 4.114315 4.741019 22 C 6.649690 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124058 9.107343 2.503343 10.490289 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572933 32 H 2.772185 3.861448 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951297 5.120879 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448910 4.657663 8.147963 5.913763 5.172896 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043941 47 H 11.248156 11.131649 4.647484 12.615482 12.512231 48 H 9.895996 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383474 3.777860 9.803430 1.404076 8.288678 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578552 4.954243 11.045010 2.426765 9.313703 30 C 10.390702 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435855 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714137 5.933335 5.295420 7.529869 38 H 3.739829 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582140 8.530579 2.162912 10.014827 5.867917 41 H 5.564915 9.384276 2.144977 9.807314 5.253718 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474311 46 H 7.865908 4.051424 8.926238 2.148217 7.687789 47 H 10.908154 5.048811 13.172237 3.409707 11.036666 48 H 10.015836 5.899597 11.226528 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238246 6.895620 6.475924 7.220497 34 H 6.981248 6.634796 8.246189 7.954533 8.686308 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527784 5.374373 7.590610 6.620108 7.638411 38 H 6.928006 5.496708 7.831926 6.593304 7.692804 39 H 8.741983 7.057265 9.649949 8.147044 9.392512 40 H 11.161263 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507799 12.112843 10.597624 11.862489 42 H 9.276989 8.868901 10.477778 10.117383 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700646 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887711 6.744693 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.720999 9.032521 8.214598 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559569 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555456 6.653480 45 H 8.034872 6.819069 7.355565 9.204816 11.167888 46 H 5.409835 4.671599 4.716086 6.090211 9.581979 47 H 9.745262 8.545933 8.813007 10.686231 13.296653 48 H 7.740745 6.969865 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171468 2.215260 10.154324 0.000000 46 H 8.520656 8.399925 4.799604 8.141211 4.297877 47 H 13.147743 11.232121 4.669340 11.549316 2.454356 48 H 10.575813 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680013076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2624 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3297 553. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000004120 -0.000002032 2 9 -0.000000174 -0.000003007 -0.000001997 3 9 0.000000279 0.000001949 -0.000002382 4 8 0.000000133 0.000001844 0.000000703 5 7 -0.000000268 -0.000001548 0.000003019 6 7 0.000000040 -0.000000247 -0.000001247 7 7 -0.000000159 0.000000172 0.000004353 8 7 -0.000000372 -0.000001635 0.000005075 9 7 0.000000166 0.000003295 0.000002369 10 6 0.000000012 0.000000042 -0.000000264 11 6 0.000000062 -0.000000490 -0.000002333 12 6 -0.000000229 -0.000001864 0.000001295 13 6 0.000000082 0.000000551 -0.000000852 14 6 0.000000277 0.000001465 -0.000003778 15 6 -0.000000058 -0.000001358 -0.000001816 16 6 -0.000000022 -0.000000977 -0.000001691 17 6 0.000000251 0.000002599 -0.000000569 18 6 -0.000000059 -0.000001487 -0.000000845 19 6 0.000000036 -0.000000562 -0.000002236 20 6 0.000000311 0.000003096 -0.000001064 21 6 -0.000000353 -0.000002620 0.000003499 22 6 -0.000000281 -0.000003647 -0.000001254 23 6 0.000000201 0.000001495 -0.000001882 24 6 -0.000000042 -0.000000502 -0.000000184 25 6 -0.000000189 0.000000037 0.000005503 26 6 -0.000000237 -0.000001726 0.000000188 27 6 0.000000123 0.000001709 0.000000174 28 6 -0.000000119 -0.000000767 0.000001019 29 6 0.000000092 0.000002692 0.000000676 30 6 0.000000041 0.000001466 0.000001162 31 6 0.000000333 0.000002531 0.000001729 32 1 -0.000000028 -0.000001740 -0.000003170 33 1 -0.000000257 -0.000001970 0.000001956 34 1 -0.000000319 -0.000003375 0.000000521 35 1 0.000000361 0.000002727 -0.000002974 36 1 0.000000356 0.000002088 -0.000004173 37 1 0.000000306 0.000001053 -0.000005265 38 1 0.000000092 0.000001912 0.000002158 39 1 0.000000334 0.000003818 0.000000074 40 1 -0.000000043 -0.000001810 -0.000002850 41 1 0.000000449 0.000004696 -0.000000840 42 1 -0.000000467 -0.000004015 0.000002631 43 1 -0.000000399 -0.000004955 -0.000001070 44 1 -0.000000171 0.000001207 0.000006757 45 1 -0.000000286 -0.000003438 0.000000021 46 1 0.000000259 0.000002674 -0.000000215 47 1 -0.000000169 -0.000001700 0.000001167 48 1 0.000000379 0.000004439 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000017 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 Trust test= 0.00D+00 RLast= 6.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00214 0.00332 0.00509 0.00559 Eigenvalues --- 0.00724 0.00988 0.01356 0.01395 0.01520 Eigenvalues --- 0.01648 0.01806 0.01885 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02424 0.02474 0.02821 0.03705 0.03887 Eigenvalues --- 0.04854 0.05002 0.05192 0.05462 0.05628 Eigenvalues --- 0.05671 0.05916 0.06628 0.06714 0.07036 Eigenvalues --- 0.07714 0.08193 0.08399 0.09245 0.12789 Eigenvalues --- 0.14363 0.15301 0.15788 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16042 Eigenvalues --- 0.16063 0.16079 0.16096 0.16380 0.17350 Eigenvalues --- 0.17935 0.19088 0.19369 0.21022 0.22034 Eigenvalues --- 0.22459 0.22841 0.23173 0.23771 0.23839 Eigenvalues --- 0.24195 0.24483 0.24739 0.24888 0.24974 Eigenvalues --- 0.25132 0.25469 0.26046 0.26398 0.27419 Eigenvalues --- 0.27643 0.28915 0.29360 0.30528 0.31559 Eigenvalues --- 0.32222 0.32731 0.33172 0.33920 0.34441 Eigenvalues --- 0.34519 0.34552 0.34618 0.34880 0.35323 Eigenvalues --- 0.35371 0.35383 0.35422 0.35537 0.35638 Eigenvalues --- 0.35728 0.35800 0.35856 0.36121 0.36166 Eigenvalues --- 0.36848 0.40425 0.41719 0.42383 0.42515 Eigenvalues --- 0.43182 0.43724 0.44928 0.45422 0.46028 Eigenvalues --- 0.46595 0.46720 0.47054 0.47355 0.47430 Eigenvalues --- 0.48040 0.48197 0.48442 0.50147 0.51391 Eigenvalues --- 0.52280 0.53089 0.54495 0.55159 0.59297 Eigenvalues --- 0.62475 0.65124 1.22131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.13575596D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43043698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.512022D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561664 -1.047581 1.718911 3 9 0 -6.947798 -0.992667 -1.521980 4 8 0 -0.807761 0.398526 -1.194515 5 7 0 -2.257174 1.996787 0.867201 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790810 -0.214909 8 7 0 -3.938693 3.410095 0.846404 9 7 0 8.794535 0.586771 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829436 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434779 17 6 0 -3.439295 -0.162856 -1.786855 18 6 0 2.690351 -0.894905 1.029996 19 6 0 -5.271853 -1.035240 0.121280 20 6 0 -4.765945 -0.361747 -2.155277 21 6 0 -3.400444 2.371654 1.469800 22 6 0 2.418389 -1.093082 2.364941 23 6 0 -5.660449 -0.795986 -1.188867 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618148 -0.172209 26 6 0 5.138369 -0.425971 1.262438 27 6 0 4.132248 -0.415478 -0.932902 28 6 0 6.369735 -0.127339 0.707192 29 6 0 5.359251 -0.116854 -1.500656 30 6 0 6.491203 0.029708 -0.683632 31 6 0 7.755721 0.335796 -1.260862 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388570 1.150085 1.200259 34 1 0 -1.755646 0.368900 2.023097 35 1 0 -0.120341 -1.965573 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381673 -0.694406 38 1 0 -1.067926 1.334588 -1.263362 39 1 0 -2.718023 0.172070 -2.524617 40 1 0 -5.975989 -1.370746 0.872267 41 1 0 -5.105993 -0.185769 -3.169054 42 1 0 -3.784167 1.870331 2.347761 43 1 0 3.092612 -1.056657 3.208756 44 1 0 -3.189262 4.403715 -0.904968 45 1 0 5.064152 -0.542790 2.339072 46 1 0 3.254117 -0.529246 -1.559047 47 1 0 7.242935 -0.013671 1.340672 48 1 0 5.451394 0.004625 -2.574813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497564 4.261838 6.304181 0.000000 5 N 4.899499 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945223 7 N 5.805432 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557882 5.835089 4.799753 2.196674 9 N 9.349131 12.933758 15.822812 9.619384 11.441340 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177160 7.841857 2.980708 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342603 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432086 5.731763 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030176 5.800984 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679556 11.131351 5.174381 6.776869 25 C 6.931857 5.058497 6.174876 4.064824 2.089907 26 C 4.687708 8.734148 12.415698 6.486361 7.792306 27 C 4.985254 8.162594 11.110696 5.013455 7.062868 28 C 6.062620 10.025124 13.530509 7.443754 8.886005 29 C 6.297770 9.529669 12.338190 6.196077 8.251313 30 C 6.763654 10.391963 13.503881 7.326111 9.099922 31 C 8.182347 11.784566 14.765719 8.563969 10.370420 32 H 2.792844 2.384663 6.102700 3.303322 4.044355 33 H 3.169613 3.894516 7.417913 2.544701 2.078344 34 H 3.160730 2.315307 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899677 2.520366 5.199144 36 H 4.846318 3.914402 5.431926 3.124687 5.125770 37 H 3.964987 4.650940 7.072076 3.841344 5.918626 38 H 5.097644 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954289 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993187 5.760226 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059642 6.589887 44 H 7.884375 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662800 12.625254 6.917490 7.887818 46 H 4.928049 7.580802 10.212502 4.182404 6.530074 47 H 6.755821 10.860543 14.509655 8.450490 9.722046 48 H 7.127429 10.038846 12.483710 6.421636 8.673996 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295648 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477495 5.836147 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976544 5.407493 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484112 3.630268 4.466478 12.256881 2.548566 18 C 1.377987 6.117525 7.906387 6.863403 4.428454 19 C 6.873154 5.025507 4.697246 14.280865 3.858740 20 C 6.819294 4.602645 4.890933 13.600082 3.841631 21 C 6.177424 2.211266 1.325404 12.734970 3.512926 22 C 2.318892 6.444848 7.937068 7.764894 4.747997 23 C 7.395714 5.194961 4.979748 14.531268 4.325160 24 C 2.452716 6.938483 8.890798 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343821 4.069052 26 C 3.742677 7.995504 9.863141 4.835585 6.807087 27 C 2.837543 6.984246 9.107196 4.835922 5.722690 28 C 4.879112 8.940686 10.899381 3.515399 7.935419 29 C 4.222035 8.044961 10.217623 3.514481 7.023150 30 C 5.079138 8.970448 11.070264 2.592838 8.037838 31 C 6.469269 10.143879 12.274005 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112782 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346029 7.080580 9.273051 2.816442 36 H 4.023679 5.499987 6.754222 11.015107 2.759811 37 H 3.183473 6.417009 7.837761 10.016462 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242483 3.558756 4.831006 11.546996 2.716234 40 H 7.614923 5.836484 5.196892 15.126218 4.719977 41 H 7.550326 5.200331 5.515136 13.995556 4.713482 42 H 6.480817 3.238618 2.156113 13.287103 3.897776 43 H 3.361953 7.264602 8.658627 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604396 4.910120 45 H 4.100916 8.244689 9.945078 5.638848 7.038275 46 H 2.461208 6.384392 8.546410 5.654465 5.008878 47 H 5.844826 9.812656 11.704498 3.497563 8.886345 48 H 4.853919 8.325629 10.558205 3.495619 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502997 17 C 3.561828 3.647654 1.396627 3.591320 4.895401 18 C 3.667875 4.465579 5.896895 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410252 22 C 3.907405 4.485447 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687951 8.310175 6.611822 4.721850 27 C 5.227209 6.046801 7.132301 5.283694 4.131877 28 C 7.355722 7.865977 9.434870 7.672176 5.972264 29 C 6.590918 7.326697 8.411079 6.556641 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313021 31 C 8.920861 9.493142 10.793833 8.952485 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493764 41 H 5.621732 5.718034 3.426279 5.354585 7.007307 42 H 4.941456 2.866094 3.708909 6.203342 5.552555 43 H 4.942701 5.337200 7.144294 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752519 8.532478 6.954342 4.842800 46 H 4.582425 5.548930 6.333399 4.472191 3.733568 47 H 8.292700 8.715864 10.397190 8.668039 6.866040 48 H 7.061069 7.838648 8.701080 6.855001 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925432 4.114317 4.741018 22 C 6.649689 7.239834 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463872 9.287801 9.147640 25 C 4.567564 4.128006 7.414803 5.156952 4.759501 26 C 9.124059 9.107345 2.503343 10.490290 10.477612 27 C 8.196840 7.623733 2.482314 9.483276 8.981922 28 C 10.336199 10.121196 3.772430 11.691628 11.500090 29 C 9.524190 8.803320 3.759333 10.793261 10.149291 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693912 13.172234 12.572934 32 H 2.772184 3.861449 4.307438 4.003971 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952150 4.199187 4.727614 4.237007 5.201399 35 H 4.537549 3.777309 4.084654 5.553791 4.932708 36 H 3.347198 2.967315 5.334159 4.130796 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308339 4.620372 7.162571 3.951300 5.120880 43 H 7.562880 8.271687 2.221480 8.916122 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172895 45 H 9.206975 9.459187 2.733605 10.582726 10.810308 46 H 7.470488 6.707302 2.674824 8.704694 8.043939 47 H 11.248157 11.131653 4.647485 12.615484 12.512235 48 H 9.895994 8.927110 4.628948 11.105777 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218761 8.242292 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261137 27 C 8.383467 3.777860 9.803429 1.404076 8.288670 28 C 10.113503 4.392485 12.197027 2.426404 10.192428 29 C 9.578546 4.954243 11.045009 2.426765 9.313695 30 C 10.390700 5.209824 12.190147 2.806816 10.223976 31 C 11.664530 6.608725 13.464016 4.230154 11.363385 32 H 4.769427 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773153 3.893322 34 H 2.650004 4.435856 5.188561 6.038412 4.135338 35 H 6.311347 4.899525 5.688373 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586820 5.063217 5.681226 3.226182 39 H 4.610774 7.203549 3.373312 7.386088 4.187151 40 H 4.582143 8.530578 2.162912 10.014826 5.867919 41 H 5.564914 9.384277 2.144977 9.807316 5.253716 42 H 1.081380 6.874142 4.810137 8.374905 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440744 44 H 3.132634 8.506047 5.764049 8.849786 1.081015 45 H 8.994387 2.702508 11.292809 2.164357 9.474322 46 H 7.865896 4.051424 8.926236 2.148217 7.687775 47 H 10.908160 5.048811 13.172240 3.409708 11.036674 48 H 10.015826 5.899597 11.226526 3.410439 9.561465 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801550 6.139033 8.069396 7.517382 8.391114 33 H 5.747598 5.238240 6.895624 6.475919 7.220496 34 H 6.981251 6.634792 8.246192 7.954530 8.686308 35 H 6.245104 4.596586 7.173438 5.787746 6.985437 36 H 7.692483 6.284879 8.739827 7.524402 8.674142 37 H 6.527781 5.374377 7.590608 6.620112 7.638412 38 H 6.928011 5.496702 7.831929 6.593299 7.692803 39 H 8.741987 7.057264 9.649953 8.147044 9.392514 40 H 11.161263 10.312498 12.409280 11.648634 12.641715 41 H 11.164353 9.507799 12.112846 10.597624 11.862491 42 H 9.276992 8.868895 10.477781 10.117377 10.870164 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867774 8.765267 10.700651 9.688522 10.625079 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715676 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550981 4.312315 4.500840 4.652592 3.455864 40 H 14.000799 4.537016 6.138519 4.707661 6.436890 41 H 13.012952 5.811265 6.567304 6.204105 5.484946 42 H 12.187944 4.674236 3.655899 2.544524 6.692996 43 H 6.607647 5.156943 4.585019 5.190723 5.964661 44 H 11.681921 6.870207 4.781418 5.187345 7.118491 45 H 4.579955 6.829688 5.821933 6.887718 6.744690 46 H 4.593653 5.575169 4.868583 6.223837 3.671582 47 H 2.674520 8.946509 7.721004 9.032525 8.214596 48 H 2.673212 8.049074 7.047584 8.556571 5.969369 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550296 5.268854 4.181596 43 H 6.855971 5.696007 6.559570 8.254987 9.370024 44 H 7.140238 8.291999 3.748073 4.555453 6.653482 45 H 8.034870 6.819063 7.355573 9.204821 11.167888 46 H 5.409838 4.671608 4.716075 6.090208 9.581977 47 H 9.745260 8.545929 8.813013 10.686236 13.296653 48 H 7.740748 6.969872 6.781611 8.171287 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284413 0.000000 45 H 11.571463 9.171476 2.215260 10.154336 0.000000 46 H 8.520654 8.399915 4.799604 8.141195 4.297877 47 H 13.147748 11.232126 4.669340 11.549325 2.454356 48 H 10.575812 10.630531 6.335601 9.838766 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679637370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000004118 -0.000001987 2 9 -0.000000193 -0.000003006 -0.000001959 3 9 0.000000245 0.000001944 -0.000002389 4 8 0.000000137 0.000001801 0.000000710 5 7 -0.000000248 -0.000001594 0.000003106 6 7 -0.000000015 -0.000000240 -0.000001241 7 7 -0.000000162 0.000000203 0.000004319 8 7 -0.000000298 -0.000001661 0.000005038 9 7 0.000000104 0.000003287 0.000002403 10 6 -0.000000017 0.000000026 -0.000000283 11 6 0.000000000 -0.000000478 -0.000002357 12 6 -0.000000204 -0.000001882 0.000001300 13 6 0.000000067 0.000000555 -0.000000913 14 6 0.000000285 0.000001470 -0.000003784 15 6 0.000000088 -0.000001353 -0.000001887 16 6 0.000000025 -0.000000963 -0.000001740 17 6 0.000000264 0.000002585 -0.000000517 18 6 -0.000000332 -0.000001552 -0.000000926 19 6 0.000000025 -0.000000577 -0.000002181 20 6 0.000000356 0.000003109 -0.000001071 21 6 -0.000000405 -0.000002551 0.000003469 22 6 -0.000000286 -0.000003663 -0.000001117 23 6 0.000000215 0.000001510 -0.000001921 24 6 -0.000000068 -0.000000505 -0.000000154 25 6 -0.000000279 0.000000080 0.000005542 26 6 0.000000132 -0.000001669 0.000000309 27 6 0.000000191 0.000001760 -0.000000137 28 6 -0.000000048 -0.000000704 0.000000534 29 6 0.000000509 0.000002754 0.000000897 30 6 0.000000082 0.000001473 0.000001207 31 6 -0.000000032 0.000002430 0.000001880 32 1 -0.000000024 -0.000001736 -0.000003166 33 1 -0.000000239 -0.000001970 0.000001964 34 1 -0.000000317 -0.000003372 0.000000526 35 1 0.000000360 0.000002725 -0.000002968 36 1 0.000000358 0.000002090 -0.000004168 37 1 0.000000308 0.000001052 -0.000005263 38 1 0.000000074 0.000001915 0.000002159 39 1 0.000000327 0.000003820 0.000000077 40 1 -0.000000054 -0.000001812 -0.000002846 41 1 0.000000445 0.000004694 -0.000000836 42 1 -0.000000451 -0.000004035 0.000002620 43 1 -0.000000375 -0.000004948 -0.000001042 44 1 -0.000000159 0.000001198 0.000006761 45 1 -0.000000339 -0.000003442 0.000000069 46 1 0.000000197 0.000002652 -0.000000203 47 1 -0.000000278 -0.000001716 0.000001167 48 1 0.000000312 0.000004414 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000043 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00330 0.00510 0.00558 Eigenvalues --- 0.00725 0.00988 0.01356 0.01394 0.01521 Eigenvalues --- 0.01648 0.01806 0.01886 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02424 0.02474 0.02821 0.03707 0.03885 Eigenvalues --- 0.04856 0.05004 0.05198 0.05460 0.05628 Eigenvalues --- 0.05671 0.05916 0.06625 0.06715 0.07040 Eigenvalues --- 0.07714 0.08190 0.08397 0.09245 0.12789 Eigenvalues --- 0.14353 0.15303 0.15786 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16043 Eigenvalues --- 0.16059 0.16078 0.16099 0.16382 0.17353 Eigenvalues --- 0.17940 0.19086 0.19375 0.21004 0.22034 Eigenvalues --- 0.22456 0.22847 0.23174 0.23766 0.23837 Eigenvalues --- 0.24198 0.24483 0.24736 0.24886 0.24972 Eigenvalues --- 0.25131 0.25468 0.26047 0.26397 0.27422 Eigenvalues --- 0.27660 0.28922 0.29345 0.30526 0.31568 Eigenvalues --- 0.32222 0.32730 0.33182 0.33920 0.34441 Eigenvalues --- 0.34521 0.34552 0.34618 0.34880 0.35317 Eigenvalues --- 0.35371 0.35381 0.35423 0.35536 0.35637 Eigenvalues --- 0.35729 0.35796 0.35855 0.36123 0.36165 Eigenvalues --- 0.36844 0.40474 0.41777 0.42386 0.42616 Eigenvalues --- 0.43202 0.43536 0.44898 0.45423 0.46033 Eigenvalues --- 0.46599 0.46728 0.47089 0.47373 0.47424 Eigenvalues --- 0.48038 0.48220 0.48432 0.50164 0.51392 Eigenvalues --- 0.52272 0.53089 0.54503 0.55176 0.59277 Eigenvalues --- 0.62490 0.65133 1.22194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.12204897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42126831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 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-0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 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 0.000006 0.000004 NO Predicted change in Energy=-9.399120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992664 -1.521987 4 8 0 -0.807759 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214902 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035238 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172202 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132249 -0.415489 -0.932905 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200263 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752281 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370744 0.872262 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870325 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904960 45 1 0 5.064149 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340671 48 1 0 5.451397 0.004604 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835086 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619382 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030172 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776870 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415696 6.486356 7.792302 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062620 10.025127 13.530507 7.443749 8.886002 29 C 6.297770 9.529673 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993180 5.760224 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589885 44 H 7.884372 6.061354 6.605166 4.668719 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887809 46 H 4.928049 7.580807 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450483 9.722040 48 H 7.127429 10.038850 12.483708 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407495 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466478 12.256877 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512925 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902049 1.933723 39 H 5.242480 3.558759 4.831008 11.546991 2.716234 40 H 7.614925 5.836483 5.196887 15.126219 4.719978 41 H 7.550323 5.200333 5.515137 13.995550 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897774 43 H 3.361954 7.264599 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244678 9.945068 5.638848 7.038270 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853920 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793831 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715860 10.397186 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126869 6.925433 4.114313 4.741018 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779544 1.463873 9.287802 9.147637 25 C 4.567561 4.128007 7.414802 5.156949 4.759502 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196842 7.623732 2.482315 9.483277 8.981921 28 C 10.336198 10.121191 3.772431 11.691627 11.500085 29 C 9.524192 8.803318 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359677 31 C 11.874155 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162572 3.951295 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147962 5.913762 5.172896 45 H 9.206974 9.459182 2.733606 10.582726 10.810303 46 H 7.470492 6.707303 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512229 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242292 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803428 1.404076 8.288679 28 C 10.113501 4.392486 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045008 2.426765 9.313704 30 C 10.390703 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261330 3.777206 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681224 3.226183 39 H 4.610775 7.203545 3.373312 7.386084 4.187154 40 H 4.582139 8.530581 2.162912 10.014828 5.867916 41 H 5.564915 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908155 5.048811 13.172237 3.409708 11.036665 48 H 10.015837 5.899597 11.226526 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238248 6.895621 6.475926 7.220498 34 H 6.981249 6.634797 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928005 5.496707 7.831924 6.593303 7.692802 39 H 8.741981 7.057262 9.649946 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507796 12.112841 10.597621 11.862486 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700646 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707663 6.436889 41 H 13.012946 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585016 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821924 6.887713 6.744693 46 H 4.593653 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555456 6.653478 45 H 8.034873 6.819069 7.355563 9.204814 11.167890 46 H 5.409834 4.671599 4.716085 6.090208 9.581979 47 H 9.745262 8.545933 8.813005 10.686228 13.296654 48 H 7.740745 6.969864 6.781618 8.171286 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284409 0.000000 45 H 11.571458 9.171470 2.215261 10.154323 0.000000 46 H 8.520653 8.399926 4.799604 8.141211 4.297877 47 H 13.147741 11.232123 4.669340 11.549315 2.454356 48 H 10.575810 10.630542 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680355650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3163 2864. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1271 576. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000004131 -0.000002025 2 9 -0.000000176 -0.000003014 -0.000001985 3 9 0.000000219 0.000001939 -0.000002395 4 8 0.000000139 0.000001832 0.000000699 5 7 -0.000000338 -0.000001619 0.000003176 6 7 -0.000000035 -0.000000269 -0.000001228 7 7 -0.000000053 0.000000202 0.000004225 8 7 -0.000000258 -0.000001721 0.000005067 9 7 0.000000060 0.000003266 0.000002416 10 6 -0.000000038 0.000000018 -0.000000276 11 6 0.000000012 -0.000000495 -0.000002337 12 6 -0.000000194 -0.000001901 0.000001279 13 6 0.000000048 0.000000560 -0.000000877 14 6 0.000000272 0.000001478 -0.000003770 15 6 0.000000047 -0.000001317 -0.000001884 16 6 0.000000062 -0.000000944 -0.000001760 17 6 0.000000289 0.000002584 -0.000000491 18 6 -0.000000279 -0.000001527 -0.000000897 19 6 0.000000021 -0.000000579 -0.000002179 20 6 0.000000359 0.000003113 -0.000001089 21 6 -0.000000431 -0.000002497 0.000003430 22 6 -0.000000284 -0.000003652 -0.000001112 23 6 0.000000226 0.000001504 -0.000001890 24 6 -0.000000062 -0.000000511 -0.000000159 25 6 -0.000000338 0.000000069 0.000005606 26 6 0.000000100 -0.000001663 0.000000354 27 6 0.000000166 0.000001737 -0.000000153 28 6 -0.000000062 -0.000000705 0.000000588 29 6 0.000000443 0.000002732 0.000000880 30 6 0.000000003 0.000001452 0.000001219 31 6 0.000000198 0.000002504 0.000001783 32 1 -0.000000019 -0.000001738 -0.000003176 33 1 -0.000000251 -0.000001956 0.000001958 34 1 -0.000000323 -0.000003360 0.000000516 35 1 0.000000358 0.000002722 -0.000002970 36 1 0.000000364 0.000002085 -0.000004173 37 1 0.000000308 0.000001051 -0.000005266 38 1 0.000000087 0.000001921 0.000002161 39 1 0.000000313 0.000003814 0.000000071 40 1 -0.000000052 -0.000001812 -0.000002846 41 1 0.000000437 0.000004695 -0.000000845 42 1 -0.000000443 -0.000004007 0.000002615 43 1 -0.000000359 -0.000004952 -0.000001056 44 1 -0.000000150 0.000001188 0.000006753 45 1 -0.000000361 -0.000003461 0.000000066 46 1 0.000000192 0.000002660 -0.000000185 47 1 -0.000000253 -0.000001721 0.000001193 48 1 0.000000305 0.000004423 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000034 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 Trust test= 0.00D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00217 0.00330 0.00510 0.00556 Eigenvalues --- 0.00725 0.00988 0.01355 0.01395 0.01520 Eigenvalues --- 0.01649 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02322 Eigenvalues --- 0.02424 0.02474 0.02821 0.03709 0.03885 Eigenvalues --- 0.04854 0.05004 0.05196 0.05462 0.05628 Eigenvalues --- 0.05671 0.05917 0.06624 0.06715 0.07042 Eigenvalues --- 0.07717 0.08189 0.08396 0.09246 0.12785 Eigenvalues --- 0.14348 0.15303 0.15778 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16043 Eigenvalues --- 0.16055 0.16080 0.16109 0.16381 0.17352 Eigenvalues --- 0.17937 0.19083 0.19373 0.21017 0.22034 Eigenvalues --- 0.22454 0.22866 0.23178 0.23758 0.23839 Eigenvalues --- 0.24194 0.24482 0.24735 0.24880 0.24971 Eigenvalues --- 0.25131 0.25467 0.26048 0.26400 0.27425 Eigenvalues --- 0.27674 0.28921 0.29357 0.30530 0.31536 Eigenvalues --- 0.32231 0.32739 0.33180 0.33928 0.34440 Eigenvalues --- 0.34522 0.34552 0.34618 0.34880 0.35319 Eigenvalues --- 0.35368 0.35381 0.35428 0.35535 0.35634 Eigenvalues --- 0.35727 0.35790 0.35855 0.36124 0.36158 Eigenvalues --- 0.36852 0.40479 0.41823 0.42384 0.42603 Eigenvalues --- 0.43191 0.43520 0.44899 0.45423 0.46037 Eigenvalues --- 0.46589 0.46727 0.47106 0.47395 0.47423 Eigenvalues --- 0.48037 0.48245 0.48453 0.50183 0.51469 Eigenvalues --- 0.52286 0.53092 0.54510 0.55197 0.59251 Eigenvalues --- 0.62525 0.65094 1.22270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.12155073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42539899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.646654D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947795 -0.992665 -1.521986 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938696 3.410092 0.846406 9 7 0 8.794534 0.586768 -1.735848 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035239 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172204 26 6 0 5.138369 -0.425964 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755720 0.335793 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965572 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343100 -3.381672 -0.694405 38 1 0 -1.067924 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975990 -1.370746 0.872262 41 1 0 -5.105988 -0.185766 -3.169057 42 1 0 -3.784171 1.870327 2.347762 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340670 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619382 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174379 6.776871 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792305 27 C 4.985254 8.162597 11.110694 5.013456 7.062875 28 C 6.062621 10.025127 13.530507 7.443750 8.886004 29 C 6.297770 9.529672 12.338189 6.196078 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384664 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954293 2.578800 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589887 44 H 7.884373 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212501 4.182407 6.530083 47 H 6.755821 10.860545 14.509653 8.450484 9.722043 48 H 7.127429 10.038849 12.483707 6.421638 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994398 2.566520 17 C 5.484110 3.630269 4.466478 12.256877 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280863 3.858739 20 C 6.819292 4.602645 4.890932 13.600077 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327919 1.355651 12.343823 4.069052 26 C 3.742678 7.995501 9.863139 4.835584 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879113 8.940683 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848570 2.036439 4.123123 9.902048 1.933723 39 H 5.242481 3.558758 4.831007 11.546991 2.716234 40 H 7.614924 5.836483 5.196889 15.126218 4.719977 41 H 7.550323 5.200332 5.515136 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244682 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853920 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721851 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411079 6.556640 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313022 31 C 8.920861 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292701 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925434 4.114315 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128006 7.414803 5.156950 4.759501 26 C 9.124060 9.107343 2.503344 10.490291 10.477609 27 C 8.196842 7.623732 2.482315 9.483276 8.981920 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524191 8.803318 3.759334 10.793261 10.149288 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162573 3.951297 5.120879 43 H 7.562883 8.271687 2.221481 8.916125 9.540056 44 H 5.448910 4.657662 8.147962 5.913762 5.172894 45 H 9.206975 9.459184 2.733606 10.582727 10.810305 46 H 7.470490 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131649 4.647485 12.615483 12.512230 48 H 9.895995 8.927108 4.628948 11.105777 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009792 11.079724 1.404609 9.261134 27 C 8.383474 3.777861 9.803428 1.404076 8.288677 28 C 10.113504 4.392486 12.197025 2.426405 10.192425 29 C 9.578553 4.954244 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435857 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681224 3.226183 39 H 4.610774 7.203546 3.373311 7.386085 4.187152 40 H 4.582141 8.530581 2.162913 10.014828 5.867917 41 H 5.564914 9.384276 2.144977 9.807312 5.253716 42 H 1.081380 6.874143 4.810135 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937995 8.440743 44 H 3.132634 8.506045 5.764047 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474315 46 H 7.865906 4.051424 8.926235 2.148217 7.687785 47 H 10.908158 5.048811 13.172237 3.409707 11.036669 48 H 10.015835 5.899598 11.226525 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220499 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374374 7.590609 6.620109 7.638410 38 H 6.928006 5.496705 7.831925 6.593301 7.692802 39 H 8.741983 7.057262 9.649947 8.147041 9.392510 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112841 10.597621 11.862487 42 H 9.276993 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085494 3.404479 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652592 3.455861 40 H 14.000799 4.537018 6.138519 4.707662 6.436888 41 H 13.012946 5.811266 6.567303 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268853 4.181593 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819066 7.355566 9.204816 11.167890 46 H 5.409835 4.671601 4.716081 6.090207 9.581977 47 H 9.745261 8.545931 8.813006 10.686229 13.296655 48 H 7.740746 6.969866 6.781615 8.171285 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571459 9.171474 2.215261 10.154328 0.000000 46 H 8.520652 8.399923 4.799604 8.141206 4.297877 47 H 13.147742 11.232126 4.669340 11.549319 2.454356 48 H 10.575809 10.630539 6.335602 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679896854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000004116 -0.000002002 2 9 -0.000000190 -0.000003006 -0.000001974 3 9 0.000000296 0.000001953 -0.000002379 4 8 0.000000123 0.000001823 0.000000692 5 7 -0.000000235 -0.000001497 0.000002952 6 7 0.000000165 -0.000000207 -0.000001161 7 7 -0.000000247 0.000000151 0.000004443 8 7 -0.000000451 -0.000001550 0.000005070 9 7 0.000000292 0.000003335 0.000002310 10 6 0.000000033 0.000000061 -0.000000252 11 6 0.000000036 -0.000000482 -0.000002355 12 6 -0.000000234 -0.000001812 0.000001316 13 6 0.000000126 0.000000540 -0.000000852 14 6 0.000000290 0.000001462 -0.000003770 15 6 -0.000000090 -0.000001398 -0.000001836 16 6 -0.000000070 -0.000000999 -0.000001676 17 6 0.000000233 0.000002605 -0.000000609 18 6 0.000000016 -0.000001486 -0.000000900 19 6 0.000000024 -0.000000562 -0.000002246 20 6 0.000000283 0.000003088 -0.000001056 21 6 -0.000000279 -0.000002712 0.000003521 22 6 -0.000000233 -0.000003632 -0.000001345 23 6 0.000000227 0.000001500 -0.000001876 24 6 -0.000000026 -0.000000501 -0.000000153 25 6 -0.000000091 0.000000009 0.000005443 26 6 -0.000000364 -0.000001755 0.000000151 27 6 0.000000095 0.000001704 0.000000284 28 6 -0.000000152 -0.000000788 0.000001081 29 6 0.000000026 0.000002692 0.000000647 30 6 0.000000107 0.000001488 0.000001114 31 6 0.000000210 0.000002486 0.000001780 32 1 -0.000000030 -0.000001739 -0.000003165 33 1 -0.000000260 -0.000001988 0.000001961 34 1 -0.000000316 -0.000003386 0.000000526 35 1 0.000000365 0.000002731 -0.000002978 36 1 0.000000343 0.000002086 -0.000004175 37 1 0.000000307 0.000001053 -0.000005264 38 1 0.000000081 0.000001901 0.000002157 39 1 0.000000343 0.000003825 0.000000064 40 1 -0.000000035 -0.000001806 -0.000002854 41 1 0.000000455 0.000004694 -0.000000829 42 1 -0.000000486 -0.000004033 0.000002656 43 1 -0.000000425 -0.000004951 -0.000001102 44 1 -0.000000183 0.000001231 0.000006749 45 1 -0.000000285 -0.000003423 -0.000000018 46 1 0.000000285 0.000002668 -0.000000202 47 1 -0.000000150 -0.000001690 0.000001195 48 1 0.000000373 0.000004431 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000034 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 Trust test= 0.00D+00 RLast= 6.11D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00557 Eigenvalues --- 0.00724 0.00988 0.01356 0.01394 0.01521 Eigenvalues --- 0.01649 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02425 0.02475 0.02821 0.03707 0.03886 Eigenvalues --- 0.04858 0.05004 0.05198 0.05461 0.05628 Eigenvalues --- 0.05671 0.05915 0.06627 0.06716 0.07043 Eigenvalues --- 0.07715 0.08192 0.08399 0.09244 0.12789 Eigenvalues --- 0.14362 0.15305 0.15784 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16043 Eigenvalues --- 0.16057 0.16082 0.16105 0.16381 0.17351 Eigenvalues --- 0.17939 0.19088 0.19376 0.21025 0.22035 Eigenvalues --- 0.22458 0.22865 0.23176 0.23764 0.23839 Eigenvalues --- 0.24193 0.24485 0.24736 0.24878 0.24971 Eigenvalues --- 0.25135 0.25466 0.26047 0.26400 0.27429 Eigenvalues --- 0.27663 0.28923 0.29354 0.30531 0.31536 Eigenvalues --- 0.32236 0.32740 0.33182 0.33936 0.34441 Eigenvalues --- 0.34522 0.34552 0.34618 0.34880 0.35324 Eigenvalues --- 0.35368 0.35382 0.35428 0.35536 0.35634 Eigenvalues --- 0.35724 0.35791 0.35857 0.36126 0.36170 Eigenvalues --- 0.36868 0.40468 0.41786 0.42383 0.42609 Eigenvalues --- 0.43180 0.43699 0.44908 0.45425 0.46034 Eigenvalues --- 0.46567 0.46722 0.47079 0.47384 0.47432 Eigenvalues --- 0.48044 0.48226 0.48464 0.50152 0.51404 Eigenvalues --- 0.52266 0.53092 0.54503 0.55181 0.59296 Eigenvalues --- 0.62504 0.65141 1.22215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.51431392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42081633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.040792D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992666 -1.521986 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214903 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794535 0.586766 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870326 2.347763 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013655 1.340671 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123539 4.945224 7 N 5.805429 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557878 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110695 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529673 12.338190 6.196080 8.251321 30 C 6.763654 10.391966 13.503879 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993182 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917484 7.887810 46 H 4.928049 7.580807 10.212502 4.182411 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722042 48 H 7.127429 10.038850 12.483709 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819292 4.602646 4.890934 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831008 11.546992 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550323 5.200333 5.515138 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925434 4.114315 4.741019 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951297 5.120880 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131649 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392485 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893321 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582140 8.530581 2.162912 10.014828 5.867917 41 H 5.564916 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874142 4.810136 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994380 2.702508 11.292806 2.164357 9.474312 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908156 5.048811 13.172237 3.409707 11.036667 48 H 10.015838 5.899597 11.226526 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475927 7.220499 34 H 6.981250 6.634798 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620107 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507797 12.112842 10.597622 11.862488 42 H 9.276991 8.868903 10.477781 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765276 10.700647 9.688532 10.625083 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567304 6.204106 5.484942 42 H 12.187949 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887713 6.744692 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696007 6.559568 8.254984 9.370027 44 H 7.140239 8.291999 3.748074 4.555456 6.653479 45 H 8.034872 6.819068 7.355565 9.204815 11.167889 46 H 5.409834 4.671598 4.716086 6.090209 9.581979 47 H 9.745261 8.545932 8.813006 10.686229 13.296654 48 H 7.740745 6.969864 6.781619 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215260 10.154325 0.000000 46 H 8.520654 8.399926 4.799604 8.141211 4.297877 47 H 13.147742 11.232124 4.669340 11.549317 2.454356 48 H 10.575811 10.630542 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679630282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3365 450. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000004096 -0.000002185 2 9 -0.000000181 -0.000002997 -0.000002045 3 9 0.000000286 0.000001951 -0.000002382 4 8 0.000000148 0.000001809 0.000000693 5 7 -0.000000229 -0.000001642 0.000003111 6 7 -0.000000171 -0.000000287 -0.000001284 7 7 -0.000000113 0.000000243 0.000004239 8 7 -0.000000245 -0.000001688 0.000005023 9 7 0.000000322 0.000003335 0.000002296 10 6 0.000000072 0.000000011 -0.000000259 11 6 0.000000170 -0.000000485 -0.000002255 12 6 -0.000000186 -0.000001925 0.000001290 13 6 0.000000093 0.000000561 -0.000000802 14 6 0.000000287 0.000001466 -0.000003762 15 6 -0.000000181 -0.000001380 -0.000001790 16 6 -0.000000071 -0.000001006 -0.000001603 17 6 0.000000221 0.000002610 -0.000000639 18 6 0.000000076 -0.000001469 -0.000000766 19 6 0.000000068 -0.000000555 -0.000002237 20 6 0.000000282 0.000003092 -0.000001072 21 6 -0.000000494 -0.000002482 0.000003470 22 6 -0.000000322 -0.000003671 -0.000001157 23 6 0.000000199 0.000001495 -0.000001879 24 6 0.000000018 -0.000000484 -0.000000235 25 6 -0.000000340 0.000000061 0.000005606 26 6 -0.000000154 -0.000001715 0.000000207 27 6 0.000000224 0.000001742 0.000000083 28 6 -0.000000082 -0.000000741 0.000000781 29 6 0.000000291 0.000002722 0.000000825 30 6 0.000000253 0.000001523 0.000001013 31 6 -0.000000297 0.000002376 0.000002016 32 1 -0.000000021 -0.000001723 -0.000003196 33 1 -0.000000259 -0.000001958 0.000001955 34 1 -0.000000330 -0.000003367 0.000000515 35 1 0.000000358 0.000002723 -0.000002981 36 1 0.000000348 0.000002084 -0.000004181 37 1 0.000000300 0.000001064 -0.000005273 38 1 0.000000071 0.000001943 0.000002162 39 1 0.000000352 0.000003825 0.000000066 40 1 -0.000000038 -0.000001808 -0.000002855 41 1 0.000000455 0.000004696 -0.000000835 42 1 -0.000000448 -0.000004023 0.000002622 43 1 -0.000000371 -0.000004949 -0.000001062 44 1 -0.000000150 0.000001178 0.000006770 45 1 -0.000000301 -0.000003441 0.000000037 46 1 0.000000231 0.000002668 -0.000000217 47 1 -0.000000221 -0.000001709 0.000001174 48 1 0.000000338 0.000004424 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000037 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 Trust test= 0.00D+00 RLast= 5.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00214 0.00333 0.00509 0.00558 Eigenvalues --- 0.00725 0.00988 0.01356 0.01396 0.01521 Eigenvalues --- 0.01648 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02425 0.02475 0.02821 0.03704 0.03886 Eigenvalues --- 0.04853 0.05004 0.05196 0.05463 0.05628 Eigenvalues --- 0.05671 0.05916 0.06629 0.06716 0.07039 Eigenvalues --- 0.07719 0.08196 0.08400 0.09246 0.12786 Eigenvalues --- 0.14353 0.15301 0.15786 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16014 0.16043 Eigenvalues --- 0.16058 0.16085 0.16101 0.16385 0.17352 Eigenvalues --- 0.17938 0.19083 0.19378 0.21013 0.22033 Eigenvalues --- 0.22453 0.22860 0.23175 0.23770 0.23839 Eigenvalues --- 0.24193 0.24485 0.24746 0.24887 0.24973 Eigenvalues --- 0.25138 0.25471 0.26046 0.26404 0.27420 Eigenvalues --- 0.27655 0.28913 0.29375 0.30534 0.31562 Eigenvalues --- 0.32239 0.32736 0.33158 0.33940 0.34441 Eigenvalues --- 0.34520 0.34553 0.34618 0.34881 0.35323 Eigenvalues --- 0.35366 0.35383 0.35427 0.35536 0.35633 Eigenvalues --- 0.35725 0.35792 0.35859 0.36126 0.36165 Eigenvalues --- 0.36862 0.40471 0.41733 0.42381 0.42589 Eigenvalues --- 0.43228 0.43628 0.44893 0.45433 0.46034 Eigenvalues --- 0.46596 0.46725 0.47089 0.47418 0.47430 Eigenvalues --- 0.48047 0.48226 0.48474 0.50119 0.51495 Eigenvalues --- 0.52294 0.53098 0.54498 0.55172 0.59271 Eigenvalues --- 0.62513 0.65107 1.22132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.13156064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.576522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455632 2.590383 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947797 -0.992666 -1.521982 4 8 0 -0.807760 0.398525 -1.194514 5 7 0 -2.257175 1.996787 0.867200 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030860 2.790810 -0.214910 8 7 0 -3.938693 3.410096 0.846402 9 7 0 8.794533 0.586773 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428439 0.829436 1.090156 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410690 -0.970277 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939334 -0.824392 0.434779 17 6 0 -3.439294 -0.162857 -1.786855 18 6 0 2.690351 -0.894905 1.029997 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765944 -0.361748 -2.155278 21 6 0 -3.400445 2.371655 1.469799 22 6 0 2.418390 -1.093082 2.364942 23 6 0 -5.660449 -0.795986 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618147 -0.172211 26 6 0 5.138371 -0.425975 1.262437 27 6 0 4.132246 -0.415473 -0.932902 28 6 0 6.369736 -0.127343 0.707190 29 6 0 5.359249 -0.116849 -1.500656 30 6 0 6.491202 0.029709 -0.683633 31 6 0 7.755719 0.335797 -1.260863 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755647 0.368900 2.023097 35 1 0 -0.120342 -1.965574 -1.733710 36 1 0 -1.752280 -2.572957 -1.399082 37 1 0 -0.343100 -3.381674 -0.694403 38 1 0 -1.067925 1.334587 -1.263362 39 1 0 -2.718021 0.172069 -2.524617 40 1 0 -5.975990 -1.370746 0.872266 41 1 0 -5.105991 -0.185769 -3.169055 42 1 0 -3.784168 1.870333 2.347760 43 1 0 3.092613 -1.056656 3.208757 44 1 0 -3.189261 4.403715 -0.904971 45 1 0 5.064154 -0.542799 2.339071 46 1 0 3.254115 -0.529238 -1.559046 47 1 0 7.242936 -0.013678 1.340670 48 1 0 5.451391 0.004633 -2.574812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899500 3.419837 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123538 4.945223 7 N 5.805432 4.562485 6.340300 2.859829 1.361122 8 N 6.986777 4.557883 5.835088 4.799753 2.196674 9 N 9.349130 12.933757 15.822809 9.619381 11.441338 10 C 3.769771 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503007 2.910185 6.372333 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115642 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764663 3.432087 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030175 5.800985 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174380 6.776870 25 C 6.931858 5.058498 6.174875 4.064824 2.089907 26 C 4.687709 8.734151 12.415699 6.486361 7.792309 27 C 4.985254 8.162594 11.110694 5.013452 7.062866 28 C 6.062620 10.025126 13.530509 7.443754 8.886007 29 C 6.297770 9.529669 12.338188 6.196074 8.251310 30 C 6.763654 10.391963 13.503879 7.326109 9.099921 31 C 8.182346 11.784565 14.765716 8.563966 10.370419 32 H 2.792844 2.384662 6.102701 3.303322 4.044355 33 H 3.169613 3.894517 7.417912 2.544701 2.078344 34 H 3.160731 2.315308 6.432718 3.354458 2.058554 35 H 4.442598 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964986 4.650939 7.072076 3.841344 5.918626 38 H 5.097644 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638285 2.993189 5.760226 4.855196 2.130670 43 H 2.443860 6.819028 11.099271 6.059641 6.589888 44 H 7.884375 6.061358 6.605166 4.668717 3.130922 45 H 4.404922 8.662804 12.625256 6.917492 7.887823 46 H 4.928049 7.580801 10.212499 4.182398 6.530068 47 H 6.755821 10.860545 14.509655 8.450490 9.722050 48 H 7.127429 10.038845 12.483706 6.421631 8.673991 6 7 8 9 10 6 N 0.000000 7 N 5.282513 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620550 11.151688 13.295645 0.000000 10 C 3.259664 2.981938 4.402421 10.472066 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609162 1.545997 13 C 4.680552 3.328953 4.134775 11.886604 1.529507 14 C 2.976544 5.407493 6.876427 10.043011 2.541864 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254447 12.994397 2.566520 17 C 5.484111 3.630268 4.466478 12.256878 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697247 14.280863 3.858740 20 C 6.819293 4.602644 4.890933 13.600079 3.841631 21 C 6.177425 2.211266 1.325404 12.734969 3.512927 22 C 2.318892 6.444848 7.937070 7.764893 4.747997 23 C 7.395713 5.194960 4.979748 14.531266 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567640 25 C 6.594109 1.327919 1.355651 12.343818 4.069052 26 C 3.742678 7.995507 9.863144 4.835584 6.807089 27 C 2.837544 6.984242 9.107193 4.835921 5.722689 28 C 4.879112 8.940688 10.899384 3.515398 7.935419 29 C 4.222036 8.044957 10.217619 3.514480 7.023149 30 C 5.079138 8.970446 11.070263 2.592837 8.037838 31 C 6.469269 10.143876 12.274003 1.169500 9.363642 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112783 2.718786 4.223296 9.657506 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499987 6.754222 11.015106 2.759811 37 H 3.183473 6.417009 7.837761 10.016462 3.494632 38 H 3.848570 2.036438 4.123123 9.902047 1.933723 39 H 5.242482 3.558755 4.831006 11.546992 2.716234 40 H 7.614923 5.836484 5.196892 15.126217 4.719977 41 H 7.550325 5.200330 5.515136 13.995552 4.713482 42 H 6.480818 3.238618 2.156113 13.287102 3.897776 43 H 3.361954 7.264603 8.658629 7.724108 5.755687 44 H 7.321810 2.102270 2.148542 12.604392 4.910120 45 H 4.100917 8.244694 9.945084 5.638847 7.038277 46 H 2.461208 6.384385 8.546403 5.654464 5.008875 47 H 5.844826 9.812659 11.704502 3.497562 8.886345 48 H 4.853919 8.325623 10.558199 3.495618 7.400939 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561829 3.647653 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741513 4.805278 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410252 22 C 3.907405 4.485448 6.150403 4.791934 2.435324 23 C 5.077869 5.074037 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160035 6.687954 8.310176 6.611821 4.721850 27 C 5.227209 6.046799 7.132299 5.283695 4.131877 28 C 7.355722 7.865979 9.434870 7.672175 5.972264 29 C 6.590918 7.326696 8.411077 6.556642 5.516105 30 C 7.549432 8.155158 9.488343 7.656319 6.313021 31 C 8.920860 9.493141 10.793831 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594445 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007307 42 H 4.941456 2.866094 3.708910 6.203342 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495828 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752524 8.532480 6.954340 4.842800 46 H 4.582425 5.548926 6.333396 4.472193 3.733568 47 H 8.292700 8.715867 10.397190 8.668038 6.866040 48 H 7.061069 7.838645 8.701077 6.855003 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402408 4.126869 6.925433 4.114317 4.741018 22 C 6.649690 7.239834 1.376705 8.011068 8.519501 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147639 25 C 4.567564 4.128005 7.414803 5.156952 4.759501 26 C 9.124061 9.107346 2.503343 10.490291 10.477612 27 C 8.196839 7.623731 2.482315 9.483275 8.981920 28 C 10.336200 10.121195 3.772431 11.691628 11.500089 29 C 9.524189 8.803317 3.759334 10.793260 10.149288 30 C 10.525037 9.993444 4.270586 11.838558 11.359679 31 C 11.874153 11.218451 5.693911 13.172232 12.572931 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952150 4.199186 4.727616 4.237007 5.201399 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347197 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308340 4.620372 7.162572 3.951300 5.120880 43 H 7.562882 8.271688 2.221480 8.916124 9.540057 44 H 5.448911 4.657661 8.147963 5.913764 5.172894 45 H 9.206977 9.459189 2.733605 10.582729 10.810309 46 H 7.470486 6.707298 2.674824 8.704692 8.043935 47 H 11.248158 11.131653 4.647485 12.615485 12.512234 48 H 9.895991 8.927105 4.628948 11.105774 10.232506 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664247 5.218761 8.242292 0.000000 26 C 8.987831 3.009791 11.079725 1.404608 9.261140 27 C 8.383465 3.777861 9.803427 1.404076 8.288666 28 C 10.113506 4.392486 12.197027 2.426404 10.192430 29 C 9.578543 4.954243 11.045007 2.426765 9.313691 30 C 10.390700 5.209824 12.190145 2.806816 10.223974 31 C 11.664528 6.608724 13.464014 4.230153 11.363382 32 H 4.769427 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773154 3.893322 34 H 2.650004 4.435858 5.188560 6.038414 4.135338 35 H 6.311347 4.899525 5.688372 4.867001 6.504528 36 H 5.949463 5.809682 4.298325 6.363784 6.447315 37 H 6.865269 4.714135 5.933336 5.295420 7.529869 38 H 3.739829 5.586819 5.063217 5.681225 3.226182 39 H 4.610774 7.203548 3.373312 7.386087 4.187150 40 H 4.582143 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384277 2.144977 9.807314 5.253715 42 H 1.081380 6.874144 4.810138 8.374906 3.149133 43 H 7.545667 1.080707 9.799140 2.937994 8.440745 44 H 3.132634 8.506047 5.764048 8.849785 1.081015 45 H 8.994393 2.702508 11.292811 2.164357 9.474328 46 H 7.865891 4.051424 8.926232 2.148217 7.687767 47 H 10.908164 5.048811 13.172240 3.409707 11.036678 48 H 10.015821 5.899597 11.226523 3.410439 9.561458 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747601 5.238238 6.895626 6.475917 7.220496 34 H 6.981255 6.634792 8.246195 7.954530 8.686309 35 H 6.245104 4.596587 7.173437 5.787747 6.985436 36 H 7.692483 6.284880 8.739826 7.524403 8.674142 37 H 6.527780 5.374379 7.590606 6.620114 7.638412 38 H 6.928012 5.496698 7.831929 6.593295 7.692801 39 H 8.741987 7.057261 9.649951 8.147040 9.392512 40 H 11.161265 10.312498 12.409281 11.648633 12.641715 41 H 11.164353 9.507796 12.112845 10.597621 11.862489 42 H 9.276996 8.868893 10.477784 10.117375 10.870164 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867776 8.765262 10.700653 9.688517 10.625077 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546909 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465574 39 H 10.550977 4.312316 4.500840 4.652592 3.455863 40 H 14.000798 4.537017 6.138519 4.707661 6.436889 41 H 13.012948 5.811266 6.567303 6.204104 5.484945 42 H 12.187943 4.674236 3.655898 2.544524 6.692997 43 H 6.607646 5.156944 4.585020 5.190725 5.964661 44 H 11.681918 6.870207 4.781419 5.187345 7.118491 45 H 4.579954 6.829689 5.821938 6.887723 6.744689 46 H 4.593652 5.575170 4.868578 6.223835 3.671584 47 H 2.674519 8.946509 7.721008 9.032529 8.214595 48 H 2.673212 8.049074 7.047580 8.556569 5.969370 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944093 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246827 4.716899 2.499150 4.300388 42 H 6.157127 6.977054 4.550297 5.268854 4.181597 43 H 6.855971 5.696006 6.559570 8.254987 9.370026 44 H 7.140238 8.291999 3.748073 4.555452 6.653482 45 H 8.034869 6.819060 7.355576 9.204822 11.167891 46 H 5.409840 4.671611 4.716068 6.090203 9.581975 47 H 9.745259 8.545927 8.813014 10.686235 13.296655 48 H 7.740749 6.969874 6.781605 8.171282 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423629 7.523210 0.000000 44 H 5.464732 4.165596 9.284413 0.000000 45 H 11.571464 9.171482 2.215260 10.154342 0.000000 46 H 8.520650 8.399911 4.799604 8.141187 4.297877 47 H 13.147747 11.232131 4.669340 11.549329 2.454356 48 H 10.575807 10.630527 6.335601 9.838758 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679777201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000004135 -0.000001891 2 9 -0.000000194 -0.000003000 -0.000001960 3 9 0.000000251 0.000001945 -0.000002389 4 8 0.000000118 0.000001841 0.000000717 5 7 -0.000000281 -0.000001483 0.000002977 6 7 0.000000216 -0.000000195 -0.000001223 7 7 -0.000000226 0.000000122 0.000004462 8 7 -0.000000457 -0.000001599 0.000005091 9 7 0.000000142 0.000003296 0.000002384 10 6 -0.000000044 0.000000068 -0.000000278 11 6 -0.000000040 -0.000000481 -0.000002406 12 6 -0.000000250 -0.000001813 0.000001316 13 6 0.000000069 0.000000533 -0.000000910 14 6 0.000000276 0.000001459 -0.000003792 15 6 0.000000084 -0.000001361 -0.000001843 16 6 0.000000027 -0.000000962 -0.000001760 17 6 0.000000276 0.000002586 -0.000000506 18 6 -0.000000229 -0.000001530 -0.000000949 19 6 0.000000021 -0.000000573 -0.000002202 20 6 0.000000353 0.000003106 -0.000001064 21 6 -0.000000245 -0.000002713 0.000003528 22 6 -0.000000265 -0.000003635 -0.000001299 23 6 0.000000215 0.000001503 -0.000001894 24 6 -0.000000113 -0.000000514 -0.000000139 25 6 -0.000000084 0.000000047 0.000005421 26 6 -0.000000182 -0.000001725 0.000000232 27 6 0.000000084 0.000001712 0.000000132 28 6 -0.000000121 -0.000000754 0.000000971 29 6 0.000000122 0.000002695 0.000000672 30 6 0.000000041 0.000001465 0.000001212 31 6 0.000000397 0.000002532 0.000001688 32 1 -0.000000032 -0.000001742 -0.000003152 33 1 -0.000000248 -0.000001985 0.000001962 34 1 -0.000000304 -0.000003378 0.000000524 35 1 0.000000363 0.000002729 -0.000002968 36 1 0.000000360 0.000002091 -0.000004164 37 1 0.000000313 0.000001043 -0.000005258 38 1 0.000000090 0.000001887 0.000002149 39 1 0.000000323 0.000003818 0.000000080 40 1 -0.000000053 -0.000001812 -0.000002844 41 1 0.000000445 0.000004694 -0.000000839 42 1 -0.000000471 -0.000004035 0.000002631 43 1 -0.000000425 -0.000004956 -0.000001074 44 1 -0.000000184 0.000001238 0.000006740 45 1 -0.000000291 -0.000003426 0.000000015 46 1 0.000000263 0.000002664 -0.000000205 47 1 -0.000000185 -0.000001700 0.000001178 48 1 0.000000365 0.000004431 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006740 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000032 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 Trust test= 0.00D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00329 0.00510 0.00559 Eigenvalues --- 0.00726 0.00988 0.01356 0.01394 0.01521 Eigenvalues --- 0.01649 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02205 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02325 Eigenvalues --- 0.02425 0.02475 0.02820 0.03711 0.03886 Eigenvalues --- 0.04858 0.05004 0.05201 0.05460 0.05628 Eigenvalues --- 0.05671 0.05915 0.06629 0.06717 0.07047 Eigenvalues --- 0.07716 0.08192 0.08400 0.09245 0.12790 Eigenvalues --- 0.14360 0.15305 0.15782 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16015 0.16043 Eigenvalues --- 0.16058 0.16086 0.16099 0.16384 0.17353 Eigenvalues --- 0.17941 0.19088 0.19386 0.21012 0.22034 Eigenvalues --- 0.22458 0.22862 0.23176 0.23772 0.23841 Eigenvalues --- 0.24201 0.24493 0.24733 0.24887 0.24972 Eigenvalues --- 0.25136 0.25471 0.26046 0.26404 0.27440 Eigenvalues --- 0.27659 0.28925 0.29353 0.30534 0.31551 Eigenvalues --- 0.32227 0.32731 0.33192 0.33938 0.34441 Eigenvalues --- 0.34523 0.34552 0.34620 0.34881 0.35321 Eigenvalues --- 0.35366 0.35382 0.35426 0.35536 0.35634 Eigenvalues --- 0.35723 0.35792 0.35856 0.36127 0.36173 Eigenvalues --- 0.36868 0.40477 0.41763 0.42383 0.42624 Eigenvalues --- 0.43194 0.43712 0.44903 0.45432 0.46035 Eigenvalues --- 0.46577 0.46723 0.47086 0.47404 0.47433 Eigenvalues --- 0.48041 0.48227 0.48456 0.50147 0.51410 Eigenvalues --- 0.52271 0.53096 0.54503 0.55188 0.59311 Eigenvalues --- 0.62500 0.65133 1.22160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.78392797D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42032507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.027293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561667 -1.047579 1.718910 3 9 0 -6.947795 -0.992664 -1.521987 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938696 3.410091 0.846409 9 7 0 8.794535 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824390 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035238 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371649 1.469804 22 6 0 2.418389 -1.093080 2.364940 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618147 -0.172201 26 6 0 5.138368 -0.425959 1.262438 27 6 0 4.132250 -0.415490 -0.932905 28 6 0 6.369734 -0.127329 0.707191 29 6 0 5.359253 -0.116867 -1.500659 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752281 -2.572954 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370744 0.872262 41 1 0 -5.105988 -0.185768 -3.169058 42 1 0 -3.784170 1.870324 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189264 4.403717 -0.904959 45 1 0 5.064148 -0.542769 2.339073 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242931 -0.013652 1.340672 48 1 0 5.451398 0.004602 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986772 4.557875 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315827 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342600 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432079 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776870 25 C 6.931854 5.058492 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415696 6.486356 7.792302 27 C 4.985254 8.162599 11.110695 5.013458 7.062877 28 C 6.062620 10.025126 13.530507 7.443750 8.886002 29 C 6.297770 9.529673 12.338189 6.196080 8.251321 30 C 6.763654 10.391966 13.503879 7.326109 9.099925 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899673 2.520366 5.199145 36 H 4.846319 3.914402 5.431924 3.124689 5.125770 37 H 3.964988 4.650943 7.072075 3.841345 5.918626 38 H 5.097642 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954292 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993179 5.760224 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589885 44 H 7.884372 6.061352 6.605166 4.668719 3.130922 45 H 4.404922 8.662801 12.625251 6.917482 7.887808 46 H 4.928049 7.580807 10.212502 4.182411 6.530088 47 H 6.755821 10.860544 14.509652 8.450483 9.722039 48 H 7.127429 10.038851 12.483709 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976544 5.407495 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484110 3.630271 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280864 3.858740 20 C 6.819292 4.602647 4.890934 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512925 22 C 2.318892 6.444845 7.937066 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515398 7.935416 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346031 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242480 3.558760 4.831009 11.546992 2.716234 40 H 7.614925 5.836482 5.196886 15.126219 4.719978 41 H 7.550323 5.200334 5.515138 13.995550 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897774 43 H 3.361954 7.264599 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244677 9.945067 5.638848 7.038270 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325644 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647655 1.396626 3.591318 4.895399 18 C 3.667875 4.465578 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841404 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310172 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621731 5.718036 3.426279 5.354582 7.007305 42 H 4.941453 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548941 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402403 4.126870 6.925433 4.114313 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147637 25 C 4.567561 4.128007 7.414802 5.156949 4.759503 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121191 3.772431 11.691627 11.500085 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199188 4.727614 4.237009 5.201401 35 H 4.537549 3.777306 4.084654 5.553789 4.932704 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597894 4.284787 5.519394 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308334 4.620371 7.162571 3.951295 5.120880 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657664 8.147963 5.913761 5.172896 45 H 9.206973 9.459182 2.733605 10.582726 10.810303 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131647 4.647485 12.615482 12.512229 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987823 3.009791 11.079722 1.404608 9.261131 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113501 4.392486 12.197025 2.426404 10.192423 29 C 9.578555 4.954243 11.045008 2.426765 9.313706 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664533 6.608725 13.464014 4.230153 11.363389 32 H 4.769424 4.220665 4.865481 5.680619 5.927854 33 H 3.261329 3.777206 6.106376 4.773154 3.893321 34 H 2.650004 4.435854 5.188563 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681225 3.226184 39 H 4.610776 7.203545 3.373311 7.386084 4.187155 40 H 4.582138 8.530581 2.162912 10.014828 5.867915 41 H 5.564916 9.384275 2.144977 9.807312 5.253719 42 H 1.081380 6.874140 4.810135 8.374907 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764047 8.849787 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865910 4.051424 8.926236 2.148217 7.687792 47 H 10.908154 5.048811 13.172236 3.409707 11.036665 48 H 10.015839 5.899597 11.226526 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238248 6.895621 6.475926 7.220498 34 H 6.981248 6.634797 8.246190 7.954535 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620107 7.638410 38 H 6.928005 5.496708 7.831924 6.593304 7.692803 39 H 8.741981 7.057262 9.649946 8.147042 9.392510 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164348 9.507796 12.112840 10.597621 11.862487 42 H 9.276990 8.868903 10.477779 10.117385 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765277 10.700646 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707663 6.436889 41 H 13.012947 5.811265 6.567304 6.204107 5.484941 42 H 12.187948 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118493 45 H 4.579954 6.829690 5.821923 6.887711 6.744693 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.720998 9.032521 8.214598 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480939 6.246824 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268855 4.181591 43 H 6.855972 5.696008 6.559567 8.254984 9.370027 44 H 7.140239 8.292000 3.748075 4.555457 6.653477 45 H 8.034873 6.819069 7.355563 9.204814 11.167889 46 H 5.409834 4.671598 4.716087 6.090209 9.581979 47 H 9.745262 8.545933 8.813005 10.686228 13.296654 48 H 7.740745 6.969864 6.781619 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464736 4.165596 9.284409 0.000000 45 H 11.571457 9.171468 2.215261 10.154322 0.000000 46 H 8.520653 8.399927 4.799604 8.141213 4.297877 47 H 13.147741 11.232122 4.669340 11.549315 2.454356 48 H 10.575810 10.630542 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680464896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000004159 -0.000001785 2 9 -0.000000178 -0.000003016 -0.000001990 3 9 0.000000189 0.000001935 -0.000002401 4 8 0.000000123 0.000001888 0.000000700 5 7 -0.000000372 -0.000001393 0.000002929 6 7 0.000000385 -0.000000200 -0.000001090 7 7 -0.000000217 0.000000027 0.000004562 8 7 -0.000000592 -0.000001550 0.000005208 9 7 0.000000235 0.000003306 0.000002336 10 6 -0.000000091 0.000000073 -0.000000270 11 6 -0.000000187 -0.000000511 -0.000002482 12 6 -0.000000323 -0.000001722 0.000001309 13 6 0.000000007 0.000000520 -0.000000923 14 6 0.000000268 0.000001461 -0.000003803 15 6 0.000000119 -0.000001313 -0.000001950 16 6 0.000000115 -0.000000929 -0.000001795 17 6 0.000000334 0.000002576 -0.000000410 18 6 -0.000000392 -0.000001523 -0.000001048 19 6 0.000000035 -0.000000584 -0.000002151 20 6 0.000000372 0.000003117 -0.000001098 21 6 -0.000000073 -0.000002871 0.000003481 22 6 -0.000000157 -0.000003613 -0.000001337 23 6 0.000000238 0.000001510 -0.000001908 24 6 -0.000000072 -0.000000525 -0.000000070 25 6 0.000000030 0.000000023 0.000005316 26 6 -0.000000163 -0.000001691 0.000000168 27 6 0.000000136 0.000001700 0.000000121 28 6 -0.000000106 -0.000000736 0.000000835 29 6 0.000000257 0.000002701 0.000000765 30 6 0.000000141 0.000001485 0.000001146 31 6 0.000000004 0.000002463 0.000001873 32 1 -0.000000034 -0.000001765 -0.000003120 33 1 -0.000000238 -0.000002000 0.000001958 34 1 -0.000000302 -0.000003394 0.000000524 35 1 0.000000368 0.000002738 -0.000002963 36 1 0.000000369 0.000002095 -0.000004159 37 1 0.000000317 0.000001043 -0.000005248 38 1 0.000000120 0.000001862 0.000002156 39 1 0.000000302 0.000003808 0.000000077 40 1 -0.000000058 -0.000001815 -0.000002843 41 1 0.000000432 0.000004694 -0.000000847 42 1 -0.000000489 -0.000003960 0.000002614 43 1 -0.000000425 -0.000004960 -0.000001082 44 1 -0.000000209 0.000001251 0.000006744 45 1 -0.000000306 -0.000003449 0.000000025 46 1 0.000000260 0.000002679 -0.000000197 47 1 -0.000000210 -0.000001711 0.000001167 48 1 0.000000347 0.000004435 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000048 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= -2.64D-11 DEPred=-1.03D-12 R= 2.57D+01 Trust test= 2.57D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00216 0.00329 0.00510 0.00558 Eigenvalues --- 0.00724 0.00989 0.01355 0.01396 0.01521 Eigenvalues --- 0.01650 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02425 0.02475 0.02821 0.03711 0.03888 Eigenvalues --- 0.04863 0.04999 0.05197 0.05459 0.05628 Eigenvalues --- 0.05671 0.05916 0.06623 0.06716 0.07051 Eigenvalues --- 0.07711 0.08184 0.08403 0.09243 0.12789 Eigenvalues --- 0.14375 0.15300 0.15792 0.15973 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16043 Eigenvalues --- 0.16058 0.16086 0.16106 0.16374 0.17351 Eigenvalues --- 0.17934 0.19097 0.19381 0.21045 0.22037 Eigenvalues --- 0.22463 0.22860 0.23178 0.23769 0.23850 Eigenvalues --- 0.24199 0.24492 0.24724 0.24871 0.24970 Eigenvalues --- 0.25135 0.25470 0.26047 0.26405 0.27451 Eigenvalues --- 0.27664 0.28937 0.29354 0.30536 0.31491 Eigenvalues --- 0.32253 0.32753 0.33228 0.33940 0.34439 Eigenvalues --- 0.34526 0.34552 0.34621 0.34880 0.35323 Eigenvalues --- 0.35365 0.35381 0.35425 0.35537 0.35635 Eigenvalues --- 0.35728 0.35790 0.35853 0.36128 0.36174 Eigenvalues --- 0.36871 0.40498 0.41754 0.42387 0.42709 Eigenvalues --- 0.43218 0.43668 0.44945 0.45431 0.46026 Eigenvalues --- 0.46592 0.46727 0.47089 0.47363 0.47449 Eigenvalues --- 0.48030 0.48277 0.48485 0.50183 0.51207 Eigenvalues --- 0.52265 0.53094 0.54512 0.55225 0.59345 Eigenvalues --- 0.62454 0.65174 1.22164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.44585624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42344309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.581703D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590380 2 9 0 -3.561665 -1.047580 1.718910 3 9 0 -6.947797 -0.992669 -1.521983 4 8 0 -0.807761 0.398529 -1.194514 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600884 -1.023176 0.196056 7 7 0 -2.030862 2.790812 -0.214904 8 7 0 -3.938695 3.410094 0.846409 9 7 0 8.794537 0.586764 -1.735844 10 6 0 -1.523915 -0.145689 -0.105720 11 6 0 -0.842179 -1.500839 0.250644 12 6 0 -1.428439 0.829436 1.090157 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970281 15 6 0 0.517466 -1.308912 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894903 1.029994 19 6 0 -5.271853 -1.035241 0.121278 20 6 0 -4.765944 -0.361748 -2.155278 21 6 0 -3.400446 2.371652 1.469804 22 6 0 2.418389 -1.093080 2.364940 23 6 0 -5.660449 -0.795987 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172203 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359254 -0.116865 -1.500657 30 6 0 6.491204 0.029705 -0.683633 31 6 0 7.755722 0.335791 -1.260862 32 1 0 -1.480742 -1.969850 1.007715 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755646 0.368899 2.023098 35 1 0 -0.120341 -1.965569 -1.733714 36 1 0 -1.752280 -2.572953 -1.399087 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067927 1.334591 -1.263360 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975989 -1.370748 0.872265 41 1 0 -5.105992 -0.185770 -3.169056 42 1 0 -3.784168 1.870328 2.347764 43 1 0 3.092612 -1.056654 3.208755 44 1 0 -3.189265 4.403717 -0.904961 45 1 0 5.064149 -0.542774 2.339073 46 1 0 3.254121 -0.529260 -1.559050 47 1 0 7.242932 -0.013658 1.340673 48 1 0 5.451399 0.004607 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261837 6.304181 0.000000 5 N 4.899497 3.419834 6.053675 2.984277 0.000000 6 N 2.573562 5.382527 8.719663 3.123540 4.945224 7 N 5.805429 4.562483 6.340302 2.859829 1.361121 8 N 6.986773 4.557879 5.835091 4.799753 2.196674 9 N 9.349130 12.933759 15.822813 9.619386 11.441345 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837323 3.123597 6.378010 2.386894 3.823055 12 C 3.503004 2.910184 6.372335 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620151 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432083 5.731766 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858939 24 C 3.975540 7.679557 11.131351 5.174382 6.776871 25 C 6.931854 5.058495 6.174878 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486359 7.792304 27 C 4.985254 8.162597 11.110697 5.013460 7.062876 28 C 6.062620 10.025125 13.530509 7.443753 8.886004 29 C 6.297770 9.529672 12.338192 6.196082 8.251321 30 C 6.763654 10.391965 13.503881 7.326112 9.099926 31 C 8.182346 11.784567 14.765719 8.563971 10.370425 32 H 2.792844 2.384664 6.102700 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199145 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097643 4.559321 6.328973 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400991 42 H 5.638280 2.993184 5.760229 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884372 6.061355 6.605169 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917486 7.887811 46 H 4.928049 7.580806 10.212505 4.182412 6.530086 47 H 6.755820 10.860542 14.509653 8.450487 9.722043 48 H 7.127429 10.038850 12.483712 6.421643 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151696 13.295654 0.000000 10 C 3.259666 2.981938 4.402420 10.472069 0.000000 11 C 2.489919 4.477495 5.836147 10.058354 1.558265 12 C 3.661746 2.431685 3.608406 10.609166 1.545997 13 C 4.680554 3.328954 4.134775 11.886608 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254445 12.994400 2.566520 17 C 5.484112 3.630270 4.466481 12.256882 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280866 3.858739 20 C 6.819293 4.602647 4.890936 13.600082 3.841630 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395714 5.194962 4.979750 14.531269 4.325160 24 C 2.452716 6.938485 8.890800 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343827 4.069051 26 C 3.742677 7.995501 9.863138 4.835585 6.807087 27 C 2.837543 6.984255 9.107205 4.835921 5.722694 28 C 4.879112 8.940685 10.899380 3.515398 7.935419 29 C 4.222035 8.044971 10.217633 3.514480 7.023155 30 C 5.079138 8.970453 11.070269 2.592837 8.037840 31 C 6.469269 10.143884 12.274011 1.169500 9.363645 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016459 3.494632 38 H 3.848572 2.036439 4.123124 9.902054 1.933723 39 H 5.242483 3.558759 4.831010 11.546997 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200334 5.515140 13.995556 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897776 43 H 3.361953 7.264600 8.658625 7.724107 5.755686 44 H 7.321812 2.102270 2.148542 12.604404 4.910119 45 H 4.100916 8.244681 9.945069 5.638847 7.038272 46 H 2.461207 6.384407 8.546423 5.654464 5.008885 47 H 5.844825 9.812651 11.704493 3.497562 8.886343 48 H 4.853919 8.325644 10.558219 3.495618 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561827 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380363 2.452265 4.841403 5.842427 20 C 4.741511 4.805280 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132304 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590919 7.326704 8.411082 6.556640 5.516104 30 C 7.549433 8.155161 9.488345 7.656319 6.313021 31 C 8.920861 9.493145 10.793834 8.952483 7.719275 32 H 1.095852 2.800988 2.645732 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642853 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621731 5.718036 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708910 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582426 5.548939 6.333404 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866039 48 H 7.061070 7.838657 8.701084 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126871 6.925432 4.114317 4.741021 22 C 6.649689 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567563 4.128008 7.414803 5.156952 4.759504 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196843 7.623736 2.482315 9.483278 8.981924 28 C 10.336198 10.121195 3.772431 11.691627 11.500088 29 C 9.524193 8.803322 3.759334 10.793263 10.149293 30 C 10.525039 9.993447 4.270586 11.838560 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772185 3.861448 4.307437 4.003972 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551183 38 H 3.973646 2.853030 4.935055 5.020590 4.165143 39 H 3.352992 1.084759 6.559283 3.870454 2.148338 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308339 4.620374 7.162570 3.951300 5.120883 43 H 7.562880 8.271686 2.221480 8.916123 9.540055 44 H 5.448910 4.657664 8.147963 5.913764 5.172897 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470492 6.707307 2.674824 8.704697 8.043942 47 H 11.248156 11.131651 4.647484 12.615483 12.512232 48 H 9.895997 8.927113 4.628948 11.105780 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712759 8.830937 0.000000 24 C 8.029086 2.531774 9.800465 0.000000 25 C 2.088064 7.664245 5.218763 8.242294 0.000000 26 C 8.987825 3.009791 11.079724 1.404608 9.261134 27 C 8.383475 3.777860 9.803431 1.404076 8.288680 28 C 10.113502 4.392485 12.197026 2.426404 10.192426 29 C 9.578554 4.954243 11.045011 2.426765 9.313706 30 C 10.390704 5.209823 12.190147 2.806816 10.223981 31 C 11.664534 6.608724 13.464017 4.230153 11.363391 32 H 4.769426 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893321 34 H 2.650004 4.435854 5.188562 6.038413 4.135338 35 H 6.311347 4.899525 5.688371 4.867001 6.504529 36 H 5.949463 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586819 5.063217 5.681228 3.226183 39 H 4.610776 7.203547 3.373311 7.386088 4.187154 40 H 4.582143 8.530578 2.162913 10.014827 5.867918 41 H 5.564918 9.384275 2.144977 9.807315 5.253720 42 H 1.081380 6.874140 4.810139 8.374906 3.149133 43 H 7.545663 1.080707 9.799138 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849788 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474314 46 H 7.865908 4.051424 8.926238 2.148217 7.687789 47 H 10.908156 5.048810 13.172238 3.409707 11.036669 48 H 10.015837 5.899597 11.226529 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801550 6.139033 8.069396 7.517382 8.391114 33 H 5.747595 5.238247 6.895623 6.475926 7.220499 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928009 5.496709 7.831928 6.593306 7.692806 39 H 8.741985 7.057266 9.649951 8.147047 9.392515 40 H 11.161263 10.312500 12.409280 11.648636 12.641716 41 H 11.164352 9.507800 12.112845 10.597626 11.862491 42 H 9.276990 8.868902 10.477780 10.117384 10.870167 43 H 2.893275 4.318018 4.226226 5.310314 5.280273 44 H 9.867771 8.765277 10.700650 9.688534 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879999 4.030822 2.562224 3.493755 3.465575 39 H 10.550981 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012952 5.811265 6.567304 6.204106 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692996 43 H 6.607645 5.156943 4.585018 5.190721 5.964662 44 H 11.681928 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887712 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946509 7.721001 9.032522 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157127 6.977052 4.550297 5.268856 4.181596 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555456 6.653481 45 H 8.034872 6.819067 7.355568 9.204818 11.167887 46 H 5.409835 4.671600 4.716086 6.090212 9.581979 47 H 9.745261 8.545931 8.813010 10.686233 13.296653 48 H 7.740746 6.969865 6.781621 8.171292 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034075 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464737 4.165596 9.284411 0.000000 45 H 11.571460 9.171469 2.215260 10.154327 0.000000 46 H 8.520657 8.399925 4.799603 8.141211 4.297877 47 H 13.147745 11.232123 4.669339 11.549321 2.454356 48 H 10.575815 10.630541 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679218134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000004083 -0.000002233 2 9 -0.000000184 -0.000003011 -0.000001970 3 9 0.000000323 0.000001958 -0.000002371 4 8 0.000000152 0.000001768 0.000000677 5 7 -0.000000195 -0.000001704 0.000003189 6 7 -0.000000277 -0.000000299 -0.000001205 7 7 -0.000000127 0.000000302 0.000004167 8 7 -0.000000168 -0.000001709 0.000004991 9 7 0.000000070 0.000003285 0.000002413 10 6 0.000000113 -0.000000021 -0.000000244 11 6 0.000000186 -0.000000468 -0.000002229 12 6 -0.000000131 -0.000001971 0.000001289 13 6 0.000000146 0.000000591 -0.000000842 14 6 0.000000310 0.000001479 -0.000003752 15 6 -0.000000194 -0.000001399 -0.000001879 16 6 -0.000000126 -0.000001013 -0.000001615 17 6 0.000000195 0.000002613 -0.000000668 18 6 0.000000049 -0.000001487 -0.000000815 19 6 0.000000024 -0.000000557 -0.000002263 20 6 0.000000252 0.000003077 -0.000001050 21 6 -0.000000568 -0.000002400 0.000003441 22 6 -0.000000304 -0.000003685 -0.000001070 23 6 0.000000221 0.000001505 -0.000001897 24 6 0.000000042 -0.000000483 -0.000000204 25 6 -0.000000418 0.000000100 0.000005637 26 6 -0.000000135 -0.000001719 0.000000246 27 6 0.000000146 0.000001738 0.000000058 28 6 -0.000000141 -0.000000783 0.000000998 29 6 0.000000111 0.000002708 0.000000704 30 6 -0.000000059 0.000001451 0.000001188 31 6 0.000000547 0.000002561 0.000001627 32 1 -0.000000006 -0.000001721 -0.000003199 33 1 -0.000000258 -0.000001952 0.000001960 34 1 -0.000000338 -0.000003369 0.000000523 35 1 0.000000355 0.000002721 -0.000002979 36 1 0.000000340 0.000002083 -0.000004184 37 1 0.000000295 0.000001070 -0.000005279 38 1 0.000000055 0.000001955 0.000002169 39 1 0.000000366 0.000003833 0.000000061 40 1 -0.000000028 -0.000001805 -0.000002857 41 1 0.000000458 0.000004695 -0.000000825 42 1 -0.000000453 -0.000004042 0.000002626 43 1 -0.000000353 -0.000004939 -0.000001055 44 1 -0.000000142 0.000001163 0.000006788 45 1 -0.000000307 -0.000003429 0.000000033 46 1 0.000000226 0.000002658 -0.000000219 47 1 -0.000000166 -0.000001689 0.000001183 48 1 0.000000371 0.000004427 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000047 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 Trust test= 0.00D+00 RLast= 7.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00218 0.00328 0.00510 0.00558 Eigenvalues --- 0.00725 0.00988 0.01356 0.01395 0.01521 Eigenvalues --- 0.01649 0.01806 0.01886 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02425 0.02475 0.02822 0.03705 0.03885 Eigenvalues --- 0.04859 0.05003 0.05204 0.05461 0.05628 Eigenvalues --- 0.05671 0.05915 0.06629 0.06717 0.07045 Eigenvalues --- 0.07717 0.08192 0.08402 0.09246 0.12789 Eigenvalues --- 0.14356 0.15303 0.15800 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16013 0.16017 0.16043 Eigenvalues --- 0.16059 0.16085 0.16104 0.16381 0.17355 Eigenvalues --- 0.17943 0.19090 0.19386 0.21008 0.22037 Eigenvalues --- 0.22456 0.22858 0.23180 0.23769 0.23849 Eigenvalues --- 0.24198 0.24489 0.24741 0.24873 0.24972 Eigenvalues --- 0.25145 0.25470 0.26046 0.26407 0.27438 Eigenvalues --- 0.27661 0.28940 0.29381 0.30536 0.31558 Eigenvalues --- 0.32289 0.32751 0.33176 0.33953 0.34441 Eigenvalues --- 0.34525 0.34553 0.34619 0.34880 0.35327 Eigenvalues --- 0.35367 0.35383 0.35425 0.35537 0.35634 Eigenvalues --- 0.35732 0.35792 0.35859 0.36128 0.36167 Eigenvalues --- 0.36862 0.40498 0.41805 0.42383 0.42625 Eigenvalues --- 0.43207 0.43773 0.44929 0.45432 0.46032 Eigenvalues --- 0.46583 0.46722 0.47083 0.47407 0.47428 Eigenvalues --- 0.48043 0.48249 0.48516 0.50130 0.51377 Eigenvalues --- 0.52272 0.53101 0.54506 0.55188 0.59293 Eigenvalues --- 0.62480 0.65164 1.22224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.33357242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41911539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 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0.00000 1.25048 D48 -3.05532 0.00000 0.00000 0.00000 0.00000 -3.05532 D49 0.07511 0.00000 0.00000 0.00000 0.00000 0.07511 D50 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D51 -1.97931 0.00000 0.00000 0.00000 0.00000 -1.97931 D52 -0.95019 -0.00000 0.00000 0.00000 0.00000 -0.95019 D53 2.18023 -0.00000 0.00000 -0.00000 -0.00000 2.18023 D54 1.11698 -0.00000 0.00000 -0.00000 -0.00000 1.11698 D55 -0.98176 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D56 -3.07463 -0.00000 0.00000 -0.00000 -0.00000 -3.07463 D57 -1.06844 0.00000 0.00000 -0.00000 -0.00000 -1.06844 D58 3.11600 0.00000 0.00000 -0.00000 -0.00000 3.11600 D59 1.02313 0.00000 0.00000 -0.00000 -0.00000 1.02313 D60 -3.13247 -0.00000 0.00000 -0.00000 -0.00000 -3.13247 D61 1.05198 -0.00000 0.00000 -0.00000 -0.00000 1.05198 D62 -1.04090 -0.00000 0.00000 -0.00000 -0.00000 -1.04090 D63 1.78015 0.00000 0.00000 -0.00000 -0.00000 1.78015 D64 -1.35703 0.00000 0.00000 0.00000 0.00000 -1.35703 D65 -2.32873 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.466567D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992665 -1.521987 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938696 3.410092 0.846410 9 7 0 8.794535 0.586766 -1.735847 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842179 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172201 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415490 -0.932905 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116868 -1.500659 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370745 0.872261 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870325 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189264 4.403717 -0.904959 45 1 0 5.064149 -0.542769 2.339073 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242931 -0.013652 1.340671 48 1 0 5.451398 0.004602 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805428 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835088 4.799754 2.196674 9 N 9.349131 12.933761 15.822810 9.619384 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432081 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486356 7.792303 27 C 4.985254 8.162599 11.110695 5.013458 7.062878 28 C 6.062621 10.025127 13.530507 7.443750 8.886003 29 C 6.297770 9.529673 12.338190 6.196080 8.251322 30 C 6.763654 10.391966 13.503879 7.326110 9.099926 31 C 8.182347 11.784569 14.765717 8.563968 10.370425 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589885 44 H 7.884372 6.061354 6.605166 4.668719 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887809 46 H 4.928049 7.580807 10.212503 4.182412 6.530088 47 H 6.755821 10.860544 14.509652 8.450484 9.722041 48 H 7.127429 10.038851 12.483709 6.421641 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151695 13.295654 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466480 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863403 4.428453 19 C 6.873154 5.025506 4.697243 14.280865 3.858740 20 C 6.819292 4.602646 4.890934 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327919 1.355652 12.343826 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222036 8.044971 10.217634 3.514481 7.023154 30 C 5.079138 8.970451 11.070269 2.592838 8.037839 31 C 6.469270 10.143883 12.274011 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848571 2.036440 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831009 11.546992 2.716234 40 H 7.614925 5.836482 5.196888 15.126219 4.719977 41 H 7.550323 5.200333 5.515138 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244678 9.945068 5.638848 7.038270 46 H 2.461208 6.384410 8.546426 5.654465 5.008885 47 H 5.844826 9.812648 11.704491 3.497562 8.886341 48 H 4.853919 8.325645 10.558221 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132303 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672177 5.972264 29 C 6.590918 7.326705 8.411081 6.556639 5.516105 30 C 7.549433 8.155161 9.488344 7.656319 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582426 5.548941 6.333403 4.472185 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838658 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925433 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124060 9.107342 2.503343 10.490290 10.477608 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524193 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620372 7.162572 3.951297 5.120880 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147963 5.913762 5.172896 45 H 9.206974 9.459182 2.733606 10.582726 10.810303 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512229 48 H 9.895997 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242294 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383477 3.777860 9.803429 1.404076 8.288681 28 C 10.113502 4.392486 12.197025 2.426404 10.192424 29 C 9.578556 4.954243 11.045009 2.426765 9.313707 30 C 10.390705 5.209824 12.190145 2.806816 10.223980 31 C 11.664535 6.608725 13.464015 4.230153 11.363390 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529870 38 H 3.739830 5.586817 5.063216 5.681226 3.226184 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582140 8.530581 2.162913 10.014828 5.867916 41 H 5.564916 9.384275 2.144976 9.807312 5.253719 42 H 1.081380 6.874141 4.810136 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474310 46 H 7.865911 4.051424 8.926237 2.148217 7.687792 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015840 5.899597 11.226526 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238249 6.895622 6.475928 7.220500 34 H 6.981250 6.634798 8.246191 7.954536 8.686311 35 H 6.245106 4.596583 7.173438 5.787744 6.985436 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527784 5.374371 7.590609 6.620107 7.638409 38 H 6.928005 5.496708 7.831925 6.593305 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161265 10.312501 12.409281 11.648636 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862487 42 H 9.276991 8.868904 10.477781 10.117386 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765278 10.700647 9.688534 10.625084 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062387 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187949 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681926 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829690 5.821924 6.887712 6.744693 46 H 4.593653 5.575169 4.868597 6.223847 3.671577 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555457 6.653479 45 H 8.034873 6.819069 7.355564 9.204814 11.167889 46 H 5.409834 4.671597 4.716087 6.090209 9.581979 47 H 9.745262 8.545932 8.813006 10.686228 13.296654 48 H 7.740744 6.969863 6.781620 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171470 2.215261 10.154323 0.000000 46 H 8.520654 8.399928 4.799604 8.141214 4.297877 47 H 13.147741 11.232123 4.669340 11.549316 2.454356 48 H 10.575811 10.630543 6.335601 9.838785 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679416415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2812 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 -0.000004126 -0.000002058 2 9 -0.000000175 -0.000003001 -0.000002004 3 9 0.000000271 0.000001947 -0.000002385 4 8 0.000000130 0.000001830 0.000000706 5 7 -0.000000287 -0.000001588 0.000003080 6 7 -0.000000031 -0.000000255 -0.000001295 7 7 -0.000000110 0.000000224 0.000004267 8 7 -0.000000295 -0.000001684 0.000005045 9 7 0.000000227 0.000003310 0.000002340 10 6 0.000000013 0.000000034 -0.000000267 11 6 0.000000113 -0.000000486 -0.000002300 12 6 -0.000000201 -0.000001900 0.000001288 13 6 0.000000094 0.000000550 -0.000000831 14 6 0.000000271 0.000001467 -0.000003768 15 6 -0.000000036 -0.000001344 -0.000001786 16 6 -0.000000028 -0.000000988 -0.000001694 17 6 0.000000240 0.000002601 -0.000000592 18 6 -0.000000043 -0.000001494 -0.000000828 19 6 0.000000035 -0.000000562 -0.000002232 20 6 0.000000318 0.000003101 -0.000001063 21 6 -0.000000436 -0.000002537 0.000003502 22 6 -0.000000331 -0.000003647 -0.000001209 23 6 0.000000206 0.000001495 -0.000001872 24 6 -0.000000031 -0.000000497 -0.000000212 25 6 -0.000000252 0.000000023 0.000005579 26 6 -0.000000134 -0.000001709 0.000000229 27 6 0.000000176 0.000001726 0.000000079 28 6 -0.000000077 -0.000000732 0.000000775 29 6 0.000000288 0.000002719 0.000000792 30 6 0.000000109 0.000001481 0.000001133 31 6 -0.000000032 0.000002444 0.000001893 32 1 -0.000000026 -0.000001729 -0.000003194 33 1 -0.000000264 -0.000001956 0.000001958 34 1 -0.000000325 -0.000003361 0.000000515 35 1 0.000000358 0.000002723 -0.000002976 36 1 0.000000354 0.000002083 -0.000004179 37 1 0.000000306 0.000001051 -0.000005271 38 1 0.000000086 0.000001927 0.000002155 39 1 0.000000332 0.000003817 0.000000074 40 1 -0.000000043 -0.000001810 -0.000002850 41 1 0.000000452 0.000004696 -0.000000840 42 1 -0.000000454 -0.000004028 0.000002640 43 1 -0.000000386 -0.000004955 -0.000001070 44 1 -0.000000156 0.000001200 0.000006746 45 1 -0.000000316 -0.000003444 0.000000038 46 1 0.000000234 0.000002665 -0.000000205 47 1 -0.000000220 -0.000001709 0.000001174 48 1 0.000000343 0.000004426 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000018 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 Trust test= 0.00D+00 RLast= 6.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 Eigenvalues --- 0.00142 0.00217 0.00329 0.00510 0.00560 Eigenvalues --- 0.00726 0.00989 0.01357 0.01397 0.01520 Eigenvalues --- 0.01653 0.01806 0.01887 0.02031 0.02042 Eigenvalues --- 0.02106 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02260 0.02271 0.02323 Eigenvalues --- 0.02425 0.02475 0.02830 0.03711 0.03891 Eigenvalues --- 0.04854 0.05004 0.05200 0.05463 0.05628 Eigenvalues --- 0.05670 0.05911 0.06632 0.06720 0.07048 Eigenvalues --- 0.07715 0.08197 0.08402 0.09249 0.12774 Eigenvalues --- 0.14333 0.15261 0.15798 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16013 0.16016 0.16043 Eigenvalues --- 0.16060 0.16088 0.16109 0.16381 0.17360 Eigenvalues --- 0.17940 0.19094 0.19382 0.21032 0.22039 Eigenvalues --- 0.22454 0.22867 0.23158 0.23771 0.23843 Eigenvalues --- 0.24195 0.24490 0.24731 0.24882 0.24972 Eigenvalues --- 0.25156 0.25473 0.26046 0.26413 0.27466 Eigenvalues --- 0.27648 0.28982 0.29394 0.30541 0.31517 Eigenvalues --- 0.32271 0.32759 0.33177 0.33960 0.34440 Eigenvalues --- 0.34527 0.34553 0.34618 0.34880 0.35335 Eigenvalues --- 0.35367 0.35384 0.35423 0.35538 0.35637 Eigenvalues --- 0.35734 0.35807 0.35865 0.36126 0.36165 Eigenvalues --- 0.36875 0.40474 0.41791 0.42383 0.42603 Eigenvalues --- 0.43209 0.43701 0.44903 0.45433 0.46059 Eigenvalues --- 0.46596 0.46725 0.47092 0.47424 0.47431 Eigenvalues --- 0.48052 0.48263 0.48507 0.50185 0.51424 Eigenvalues --- 0.52242 0.53104 0.54506 0.55183 0.59330 Eigenvalues --- 0.62489 0.65097 1.22217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.28745972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42379149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.790305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214904 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618147 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870327 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189264 4.403716 -0.904962 45 1 0 5.064150 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242933 -0.013658 1.340671 48 1 0 5.451398 0.004608 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945225 7 N 5.805429 4.562483 6.340300 2.859829 1.361122 8 N 6.986773 4.557879 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099926 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993184 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887812 46 H 4.928049 7.580806 10.212503 4.182410 6.530085 47 H 6.755821 10.860544 14.509653 8.450486 9.722043 48 H 7.127429 10.038849 12.483710 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328953 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280864 3.858739 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069051 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984254 9.107205 4.835921 5.722693 28 C 4.879112 8.940685 10.899381 3.515398 7.935418 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831007 11.546994 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995553 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244682 9.945071 5.638848 7.038272 46 H 2.461208 6.384406 8.546422 5.654465 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594443 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925434 4.114315 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287802 9.147638 25 C 4.567562 4.128006 7.414803 5.156950 4.759501 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162572 3.951298 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448909 4.657662 8.147963 5.913762 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261135 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390705 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464015 4.230153 11.363390 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610775 7.203547 3.373311 7.386086 4.187152 40 H 4.582141 8.530580 2.162913 10.014827 5.867917 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849788 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865908 4.051424 8.926237 2.148217 7.687788 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015837 5.899597 11.226527 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238248 6.895623 6.475926 7.220500 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374372 7.590608 6.620108 7.638409 38 H 6.928007 5.496707 7.831927 6.593304 7.692804 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868902 10.477782 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765276 10.700650 9.688532 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681926 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653479 45 H 8.034872 6.819067 7.355566 9.204817 11.167889 46 H 5.409835 4.671599 4.716084 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740745 6.969865 6.781618 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520654 8.399925 4.799604 8.141210 4.297877 47 H 13.147743 11.232125 4.669340 11.549320 2.454356 48 H 10.575812 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679638471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004095 -0.000002137 2 9 -0.000000200 -0.000002993 -0.000002051 3 9 0.000000308 0.000001956 -0.000002379 4 8 0.000000126 0.000001794 0.000000685 5 7 -0.000000118 -0.000001569 0.000002951 6 7 -0.000000057 -0.000000254 -0.000001226 7 7 -0.000000247 0.000000182 0.000004415 8 7 -0.000000364 -0.000001523 0.000004976 9 7 0.000000266 0.000003326 0.000002321 10 6 0.000000071 0.000000048 -0.000000229 11 6 0.000000158 -0.000000481 -0.000002276 12 6 -0.000000201 -0.000001869 0.000001312 13 6 0.000000121 0.000000540 -0.000000805 14 6 0.000000289 0.000001468 -0.000003761 15 6 -0.000000185 -0.000001411 -0.000001811 16 6 -0.000000095 -0.000001020 -0.000001579 17 6 0.000000221 0.000002615 -0.000000658 18 6 0.000000158 -0.000001466 -0.000000739 19 6 0.000000070 -0.000000549 -0.000002254 20 6 0.000000273 0.000003090 -0.000001076 21 6 -0.000000401 -0.000002609 0.000003493 22 6 -0.000000256 -0.000003645 -0.000001305 23 6 0.000000184 0.000001485 -0.000001855 24 6 -0.000000041 -0.000000492 -0.000000250 25 6 -0.000000211 0.000000004 0.000005552 26 6 -0.000000392 -0.000001754 0.000000196 27 6 0.000000144 0.000001704 0.000000269 28 6 -0.000000103 -0.000000763 0.000001073 29 6 0.000000019 0.000002674 0.000000679 30 6 0.000000077 0.000001488 0.000001051 31 6 0.000000238 0.000002495 0.000001779 32 1 -0.000000028 -0.000001726 -0.000003192 33 1 -0.000000274 -0.000001981 0.000001960 34 1 -0.000000322 -0.000003374 0.000000516 35 1 0.000000363 0.000002726 -0.000002985 36 1 0.000000339 0.000002085 -0.000004182 37 1 0.000000303 0.000001057 -0.000005271 38 1 0.000000071 0.000001930 0.000002158 39 1 0.000000361 0.000003831 0.000000058 40 1 -0.000000034 -0.000001805 -0.000002858 41 1 0.000000458 0.000004697 -0.000000837 42 1 -0.000000481 -0.000004058 0.000002677 43 1 -0.000000410 -0.000004952 -0.000001095 44 1 -0.000000170 0.000001206 0.000006762 45 1 -0.000000274 -0.000003424 0.000000005 46 1 0.000000280 0.000002670 -0.000000209 47 1 -0.000000135 -0.000001690 0.000001201 48 1 0.000000382 0.000004433 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000034 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 Trust test= 0.00D+00 RLast= 5.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00140 0.00218 0.00329 0.00510 0.00562 Eigenvalues --- 0.00725 0.00996 0.01351 0.01397 0.01519 Eigenvalues --- 0.01647 0.01807 0.01887 0.02031 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02425 0.02476 0.02821 0.03711 0.03892 Eigenvalues --- 0.04854 0.05006 0.05225 0.05463 0.05629 Eigenvalues --- 0.05670 0.05904 0.06636 0.06708 0.07033 Eigenvalues --- 0.07682 0.08197 0.08409 0.09251 0.12766 Eigenvalues --- 0.14349 0.15266 0.15808 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16044 Eigenvalues --- 0.16062 0.16086 0.16100 0.16382 0.17355 Eigenvalues --- 0.17938 0.19009 0.19392 0.21008 0.22043 Eigenvalues --- 0.22457 0.22868 0.23168 0.23773 0.23838 Eigenvalues --- 0.24203 0.24506 0.24749 0.24896 0.24973 Eigenvalues --- 0.25150 0.25462 0.26049 0.26427 0.27418 Eigenvalues --- 0.27705 0.28942 0.29420 0.30538 0.31626 Eigenvalues --- 0.32257 0.32772 0.33269 0.33975 0.34447 Eigenvalues --- 0.34525 0.34550 0.34612 0.34882 0.35345 Eigenvalues --- 0.35371 0.35388 0.35421 0.35539 0.35641 Eigenvalues --- 0.35738 0.35818 0.35875 0.36131 0.36227 Eigenvalues --- 0.36884 0.40436 0.41760 0.42384 0.42542 Eigenvalues --- 0.43206 0.43807 0.44895 0.45432 0.46069 Eigenvalues --- 0.46585 0.46723 0.47064 0.47435 0.47445 Eigenvalues --- 0.48049 0.48211 0.48523 0.50249 0.51389 Eigenvalues --- 0.52251 0.53110 0.54486 0.55173 0.59352 Eigenvalues --- 0.62504 0.65301 1.22189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.49224598D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40065825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.381966D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590380 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947796 -0.992661 -1.521986 4 8 0 -0.807760 0.398529 -1.194511 5 7 0 -2.257175 1.996785 0.867208 6 7 0 1.600883 -1.023179 0.196055 7 7 0 -2.030859 2.790812 -0.214899 8 7 0 -3.938696 3.410090 0.846412 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500841 0.250644 12 6 0 -1.428438 0.829433 1.090160 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760110 -2.410687 -0.970282 15 6 0 0.517466 -1.308915 0.858054 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162852 -1.786855 18 6 0 2.690351 -0.894905 1.029994 19 6 0 -5.271854 -1.035238 0.121276 20 6 0 -4.765943 -0.361742 -2.155280 21 6 0 -3.400447 2.371648 1.469805 22 6 0 2.418389 -1.093082 2.364939 23 6 0 -5.660448 -0.795982 -1.188872 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172198 26 6 0 5.138365 -0.425948 1.262439 27 6 0 4.132252 -0.415501 -0.932906 28 6 0 6.369731 -0.127318 0.707192 29 6 0 5.359255 -0.116878 -1.500660 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969852 1.007715 33 1 0 -0.388571 1.150082 1.200264 34 1 0 -1.755646 0.368895 2.023100 35 1 0 -0.120342 -1.965569 -1.733714 36 1 0 -1.752281 -2.572953 -1.399088 37 1 0 -0.343100 -3.381672 -0.694411 38 1 0 -1.067925 1.334591 -1.263357 39 1 0 -2.718019 0.172074 -2.524616 40 1 0 -5.975991 -1.370745 0.872261 41 1 0 -5.105989 -0.185762 -3.169057 42 1 0 -3.784171 1.870321 2.347764 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189262 4.403718 -0.904955 45 1 0 5.064143 -0.542748 2.339075 46 1 0 3.254125 -0.529286 -1.559053 47 1 0 7.242927 -0.013631 1.340674 48 1 0 5.451402 0.004583 -2.574819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899495 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719663 3.123538 4.945224 7 N 5.805427 4.562483 6.340301 2.859830 1.361122 8 N 6.986772 4.557877 5.835085 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441343 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315827 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432080 5.731760 4.208777 1.345629 22 C 1.710343 6.015023 10.141188 5.030172 5.800981 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776869 25 C 6.931853 5.058494 6.174874 4.064825 2.089907 26 C 4.687708 8.734149 12.415695 6.486352 7.792295 27 C 4.985254 8.162600 11.110697 5.013462 7.062882 28 C 6.062620 10.025125 13.530505 7.443747 8.885996 29 C 6.297770 9.529674 12.338191 6.196083 8.251326 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160726 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431925 3.124688 5.125770 37 H 3.964989 4.650942 7.072076 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638280 2.993179 5.760222 4.855194 2.130670 43 H 2.443859 6.819029 11.099270 6.059638 6.589884 44 H 7.884370 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662798 12.625248 6.917476 7.887796 46 H 4.928049 7.580810 10.212506 4.182420 6.530099 47 H 6.755821 10.860541 14.509649 8.450479 9.722030 48 H 7.127429 10.038853 12.483712 6.421647 8.674017 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134772 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539523 16 C 5.548921 4.139329 4.254442 12.994399 2.566520 17 C 5.484111 3.630270 4.466477 12.256878 2.548566 18 C 1.377987 6.117523 7.906386 6.863402 4.428453 19 C 6.873154 5.025506 4.697241 14.280864 3.858740 20 C 6.819292 4.602647 4.890931 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512925 22 C 2.318892 6.444844 7.937066 7.764893 4.747995 23 C 7.395713 5.194961 4.979744 14.531266 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995489 9.863128 4.835585 6.807082 27 C 2.837544 6.984262 9.107212 4.835921 5.722696 28 C 4.879112 8.940674 10.899371 3.515399 7.935414 29 C 4.222036 8.044976 10.217639 3.514481 7.023156 30 C 5.079138 8.970449 11.070267 2.592838 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223297 9.657510 2.161856 34 H 4.067216 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183471 6.417010 7.837759 10.016460 3.494632 38 H 3.848571 2.036440 4.123123 9.902050 1.933723 39 H 5.242481 3.558760 4.831007 11.546992 2.716234 40 H 7.614925 5.836483 5.196886 15.126219 4.719978 41 H 7.550323 5.200333 5.515135 13.995551 4.713482 42 H 6.480818 3.238618 2.156113 13.287108 3.897774 43 H 3.361953 7.264598 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244663 9.945053 5.638848 7.038265 46 H 2.461208 6.384423 8.546438 5.654465 5.008890 47 H 5.844826 9.812635 11.704479 3.497562 8.886337 48 H 4.853919 8.325655 10.558231 3.495619 7.400951 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687942 8.310170 6.611825 4.721850 27 C 5.227209 6.046812 7.132305 5.283689 4.131877 28 C 7.355722 7.865970 9.434865 7.672179 5.972264 29 C 6.590918 7.326707 8.411083 6.556637 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708905 6.203338 5.552554 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752502 8.532470 6.954349 4.842800 46 H 4.582426 5.548950 6.333408 4.472181 3.733568 47 H 8.292700 8.715853 10.397183 8.668044 6.866040 48 H 7.061069 7.838664 8.701086 6.854994 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126868 6.925432 4.114312 4.741017 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147637 25 C 4.567561 4.128006 7.414801 5.156949 4.759502 26 C 9.124057 9.107339 2.503343 10.490288 10.477606 27 C 8.196845 7.623736 2.482315 9.483279 8.981924 28 C 10.336197 10.121190 3.772431 11.691626 11.500084 29 C 9.524194 8.803321 3.759334 10.793264 10.149292 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952152 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284788 5.519394 5.551184 38 H 3.973645 2.853028 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308333 4.620369 7.162571 3.951294 5.120877 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147961 5.913762 5.172895 45 H 9.206970 9.459178 2.733605 10.582722 10.810299 46 H 7.470496 6.707310 2.674824 8.704700 8.043944 47 H 11.248153 11.131645 4.647485 12.615480 12.512226 48 H 9.895999 8.927114 4.628948 11.105781 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088064 7.664243 5.218760 8.242292 0.000000 26 C 8.987817 3.009791 11.079721 1.404608 9.261122 27 C 8.383482 3.777860 9.803431 1.404076 8.288687 28 C 10.113495 4.392485 12.197023 2.426404 10.192415 29 C 9.578560 4.954243 11.045010 2.426765 9.313712 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261330 3.777205 6.106376 4.773153 3.893321 34 H 2.650004 4.435854 5.188562 6.038413 4.135338 35 H 6.311345 4.899526 5.688371 4.867001 6.504528 36 H 5.949460 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714138 5.933336 5.295420 7.529869 38 H 3.739829 5.586816 5.063216 5.681225 3.226183 39 H 4.610774 7.203546 3.373312 7.386085 4.187153 40 H 4.582138 8.530580 2.162912 10.014828 5.867915 41 H 5.564914 9.384275 2.144977 9.807312 5.253717 42 H 1.081380 6.874141 4.810133 8.374907 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440740 44 H 3.132634 8.506043 5.764047 8.849785 1.081015 45 H 8.994366 2.702508 11.292803 2.164357 9.474295 46 H 7.865922 4.051424 8.926240 2.148217 7.687806 47 H 10.908145 5.048811 13.172234 3.409708 11.036653 48 H 10.015848 5.899597 11.226529 3.410439 9.561492 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801552 6.139033 8.069398 7.517381 8.391114 33 H 5.747587 5.238254 6.895616 6.475931 7.220498 34 H 6.981244 6.634801 8.246186 7.954538 8.686309 35 H 6.245107 4.596582 7.173440 5.787742 6.985436 36 H 7.692487 6.284875 8.739830 7.524398 8.674141 37 H 6.527788 5.374368 7.590614 6.620104 7.638410 38 H 6.928000 5.496713 7.831920 6.593309 7.692803 39 H 8.741979 7.057266 9.649944 8.147045 9.392510 40 H 11.161263 10.312502 12.409279 11.648637 12.641716 41 H 11.164346 9.507799 12.112839 10.597624 11.862487 42 H 9.276984 8.868908 10.477775 10.117390 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867757 8.765284 10.700637 9.688539 10.625081 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707663 6.436890 41 H 13.012948 5.811266 6.567304 6.204106 5.484943 42 H 12.187948 4.674232 3.655900 2.544524 6.692994 43 H 6.607647 5.156944 4.585016 5.190721 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118492 45 H 4.579955 6.829690 5.821912 6.887703 6.744696 46 H 4.593653 5.575168 4.868607 6.223853 3.671573 47 H 2.674519 8.946511 7.720991 9.032516 8.214600 48 H 2.673212 8.049072 7.047602 8.556583 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268853 4.181589 43 H 6.855972 5.696009 6.559567 8.254984 9.370027 44 H 7.140239 8.291999 3.748074 4.555456 6.653478 45 H 8.034876 6.819077 7.355554 9.204809 11.167886 46 H 5.409830 4.671589 4.716099 6.090216 9.581982 47 H 9.745264 8.545939 8.812998 10.686225 13.296652 48 H 7.740741 6.969857 6.781628 8.171293 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284408 0.000000 45 H 11.571454 9.171458 2.215261 10.154307 0.000000 46 H 8.520659 8.399937 4.799604 8.141228 4.297877 47 H 13.147738 11.232114 4.669340 11.549302 2.454356 48 H 10.575815 10.630551 6.335601 9.838796 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680762580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004139 -0.000001944 2 9 -0.000000170 -0.000003017 -0.000001969 3 9 0.000000239 0.000001942 -0.000002391 4 8 0.000000130 0.000001846 0.000000705 5 7 -0.000000382 -0.000001553 0.000003125 6 7 0.000000045 -0.000000243 -0.000001263 7 7 -0.000000102 0.000000190 0.000004287 8 7 -0.000000282 -0.000001749 0.000005117 9 7 0.000000107 0.000003279 0.000002396 10 6 -0.000000024 0.000000053 -0.000000305 11 6 0.000000024 -0.000000518 -0.000002373 12 6 -0.000000228 -0.000001863 0.000001277 13 6 0.000000040 0.000000545 -0.000000894 14 6 0.000000268 0.000001475 -0.000003786 15 6 0.000000085 -0.000001311 -0.000001851 16 6 0.000000060 -0.000000951 -0.000001756 17 6 0.000000264 0.000002586 -0.000000509 18 6 -0.000000260 -0.000001523 -0.000000916 19 6 0.000000015 -0.000000575 -0.000002203 20 6 0.000000366 0.000003106 -0.000001060 21 6 -0.000000378 -0.000002582 0.000003499 22 6 -0.000000312 -0.000003647 -0.000001173 23 6 0.000000216 0.000001508 -0.000001913 24 6 -0.000000040 -0.000000512 -0.000000141 25 6 -0.000000244 0.000000087 0.000005491 26 6 0.000000018 -0.000001675 0.000000237 27 6 0.000000150 0.000001732 -0.000000041 28 6 -0.000000106 -0.000000743 0.000000729 29 6 0.000000354 0.000002736 0.000000819 30 6 0.000000064 0.000001464 0.000001212 31 6 0.000000139 0.000002488 0.000001813 32 1 -0.000000036 -0.000001754 -0.000003154 33 1 -0.000000238 -0.000001958 0.000001961 34 1 -0.000000325 -0.000003379 0.000000530 35 1 0.000000356 0.000002727 -0.000002961 36 1 0.000000362 0.000002090 -0.000004167 37 1 0.000000309 0.000001049 -0.000005261 38 1 0.000000100 0.000001910 0.000002159 39 1 0.000000317 0.000003808 0.000000089 40 1 -0.000000052 -0.000001815 -0.000002839 41 1 0.000000442 0.000004694 -0.000000835 42 1 -0.000000446 -0.000003989 0.000002592 43 1 -0.000000373 -0.000004954 -0.000001048 44 1 -0.000000163 0.000001210 0.000006746 45 1 -0.000000329 -0.000003454 0.000000054 46 1 0.000000211 0.000002664 -0.000000207 47 1 -0.000000242 -0.000001712 0.000001154 48 1 0.000000338 0.000004426 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 Trust test= 0.00D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 Eigenvalues --- 0.00143 0.00216 0.00329 0.00509 0.00560 Eigenvalues --- 0.00725 0.00998 0.01345 0.01399 0.01521 Eigenvalues --- 0.01646 0.01807 0.01887 0.02031 0.02042 Eigenvalues --- 0.02106 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02204 0.02213 0.02223 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02323 Eigenvalues --- 0.02426 0.02475 0.02813 0.03713 0.03894 Eigenvalues --- 0.04856 0.05001 0.05211 0.05462 0.05628 Eigenvalues --- 0.05670 0.05905 0.06627 0.06725 0.07039 Eigenvalues --- 0.07648 0.08194 0.08404 0.09252 0.12752 Eigenvalues --- 0.14329 0.15259 0.15804 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16013 0.16017 0.16043 Eigenvalues --- 0.16061 0.16078 0.16100 0.16379 0.17344 Eigenvalues --- 0.17934 0.18974 0.19397 0.21023 0.22048 Eigenvalues --- 0.22454 0.22867 0.23157 0.23768 0.23818 Eigenvalues --- 0.24187 0.24504 0.24743 0.24894 0.24972 Eigenvalues --- 0.25140 0.25462 0.26052 0.26434 0.27358 Eigenvalues --- 0.27783 0.28958 0.29454 0.30511 0.31554 Eigenvalues --- 0.32240 0.32865 0.33234 0.33974 0.34431 Eigenvalues --- 0.34518 0.34543 0.34603 0.34879 0.35353 Eigenvalues --- 0.35373 0.35387 0.35433 0.35540 0.35643 Eigenvalues --- 0.35738 0.35842 0.35875 0.36124 0.36260 Eigenvalues --- 0.36885 0.40495 0.41789 0.42385 0.42597 Eigenvalues --- 0.43204 0.43690 0.44917 0.45431 0.46042 Eigenvalues --- 0.46595 0.46731 0.47078 0.47441 0.47443 Eigenvalues --- 0.48032 0.48263 0.48533 0.50255 0.51407 Eigenvalues --- 0.52234 0.53119 0.54472 0.55175 0.59354 Eigenvalues --- 0.62451 0.65169 1.22209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.61690507D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42984130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 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0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.004067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590382 2 9 0 -3.561666 -1.047583 1.718910 3 9 0 -6.947796 -0.992668 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257177 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410094 0.846407 9 7 0 8.794535 0.586765 -1.735847 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824393 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035242 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127335 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029705 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200263 34 1 0 -1.755648 0.368899 2.023099 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067926 1.334591 -1.263359 39 1 0 -2.718021 0.172073 -2.524616 40 1 0 -5.975989 -1.370749 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784171 1.870329 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064151 -0.542779 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242934 -0.013662 1.340671 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945225 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557883 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432086 5.731764 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776872 25 C 6.931855 5.058498 6.174876 4.064824 2.089907 26 C 4.687709 8.734150 12.415698 6.486359 7.792306 27 C 4.985254 8.162597 11.110695 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886006 29 C 6.297770 9.529671 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099926 31 C 8.182347 11.784567 14.765717 8.563969 10.370425 32 H 2.792845 2.384662 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899674 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124688 5.125770 37 H 3.964988 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993188 5.760227 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061358 6.605168 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887815 46 H 4.928049 7.580805 10.212502 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450487 9.722046 48 H 7.127429 10.038848 12.483709 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295653 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134775 11.886606 1.529507 14 C 2.976543 5.407493 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254447 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697247 14.280864 3.858739 20 C 6.819293 4.602645 4.890934 13.600080 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979748 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995503 9.863141 4.835585 6.807087 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940686 10.899382 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558756 4.831006 11.546994 2.716234 40 H 7.614924 5.836485 5.196893 15.126219 4.719977 41 H 7.550324 5.200331 5.515137 13.995553 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244684 9.945074 5.638848 7.038273 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812653 11.704496 3.497562 8.886343 48 H 4.853919 8.325640 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687952 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865978 9.434869 7.672175 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920860 9.493146 10.793833 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493765 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715864 10.397189 8.668039 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126869 6.925434 4.114317 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124060 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308340 4.620372 7.162573 3.951300 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657662 8.147963 5.913765 5.172895 45 H 9.206975 9.459185 2.733605 10.582727 10.810306 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131651 4.647485 12.615484 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242294 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261136 27 C 8.383475 3.777860 9.803429 1.404076 8.288677 28 C 10.113505 4.392485 12.197026 2.426404 10.192427 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390705 5.209824 12.190146 2.806816 10.223980 31 C 11.664535 6.608725 13.464015 4.230153 11.363389 32 H 4.769427 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435857 5.188561 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363783 6.447315 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187151 40 H 4.582143 8.530580 2.162913 10.014827 5.867920 41 H 5.564915 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874143 4.810138 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764049 8.849787 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474317 46 H 7.865906 4.051424 8.926236 2.148217 7.687785 47 H 10.908160 5.048811 13.172238 3.409707 11.036672 48 H 10.015835 5.899597 11.226526 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238248 6.895625 6.475926 7.220501 34 H 6.981253 6.634798 8.246194 7.954536 8.686312 35 H 6.245105 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674140 37 H 6.527781 5.374373 7.590607 6.620108 7.638409 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741984 7.057264 9.649950 8.147044 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276994 8.868902 10.477783 10.117384 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765274 10.700650 9.688530 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707661 6.436888 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187949 4.674236 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681925 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821930 6.887718 6.744691 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721004 9.032527 8.214596 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550297 5.268854 4.181597 43 H 6.855971 5.696007 6.559568 8.254986 9.370027 44 H 7.140239 8.291999 3.748073 4.555453 6.653482 45 H 8.034871 6.819065 7.355568 9.204818 11.167889 46 H 5.409835 4.671600 4.716082 6.090209 9.581977 47 H 9.745260 8.545929 8.813009 10.686232 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571461 9.171475 2.215260 10.154330 0.000000 46 H 8.520654 8.399924 4.799604 8.141206 4.297877 47 H 13.147744 11.232127 4.669340 11.549322 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678917758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2722 46. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000004112 -0.000001922 2 9 -0.000000202 -0.000003005 -0.000001945 3 9 0.000000218 0.000001941 -0.000002391 4 8 0.000000146 0.000001803 0.000000708 5 7 -0.000000313 -0.000001597 0.000003139 6 7 0.000000145 -0.000000212 -0.000001199 7 7 -0.000000141 0.000000150 0.000004343 8 7 -0.000000329 -0.000001676 0.000005081 9 7 0.000000035 0.000003276 0.000002435 10 6 -0.000000044 0.000000046 -0.000000288 11 6 -0.000000076 -0.000000480 -0.000002402 12 6 -0.000000224 -0.000001833 0.000001297 13 6 0.000000047 0.000000553 -0.000000942 14 6 0.000000290 0.000001461 -0.000003791 15 6 0.000000099 -0.000001371 -0.000001900 16 6 0.000000060 -0.000000951 -0.000001746 17 6 0.000000259 0.000002584 -0.000000497 18 6 -0.000000365 -0.000001550 -0.000000974 19 6 0.000000004 -0.000000588 -0.000002161 20 6 0.000000377 0.000003112 -0.000001067 21 6 -0.000000318 -0.000002568 0.000003417 22 6 -0.000000254 -0.000003662 -0.000001178 23 6 0.000000248 0.000001521 -0.000001943 24 6 -0.000000066 -0.000000507 -0.000000087 25 6 -0.000000287 0.000000112 0.000005522 26 6 0.000000038 -0.000001700 0.000000283 27 6 0.000000097 0.000001747 -0.000000043 28 6 -0.000000112 -0.000000754 0.000000779 29 6 0.000000308 0.000002743 0.000000744 30 6 -0.000000060 0.000001440 0.000001314 31 6 0.000000449 0.000002537 0.000001651 32 1 -0.000000027 -0.000001741 -0.000003149 33 1 -0.000000220 -0.000001978 0.000001967 34 1 -0.000000313 -0.000003387 0.000000525 35 1 0.000000366 0.000002731 -0.000002970 36 1 0.000000356 0.000002091 -0.000004163 37 1 0.000000311 0.000001051 -0.000005257 38 1 0.000000077 0.000001908 0.000002164 39 1 0.000000319 0.000003817 0.000000079 40 1 -0.000000056 -0.000001814 -0.000002842 41 1 0.000000441 0.000004691 -0.000000830 42 1 -0.000000450 -0.000004027 0.000002604 43 1 -0.000000398 -0.000004948 -0.000001066 44 1 -0.000000161 0.000001209 0.000006753 45 1 -0.000000332 -0.000003430 0.000000032 46 1 0.000000224 0.000002651 -0.000000199 47 1 -0.000000227 -0.000001701 0.000001172 48 1 0.000000340 0.000004419 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000031 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= 3.68D-11 DEPred=-1.00D-12 R=-3.67D+01 Trust test=-3.67D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00141 0.00217 0.00325 0.00509 0.00560 Eigenvalues --- 0.00727 0.01005 0.01343 0.01397 0.01522 Eigenvalues --- 0.01642 0.01807 0.01887 0.02030 0.02042 Eigenvalues --- 0.02106 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02192 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02323 Eigenvalues --- 0.02426 0.02475 0.02834 0.03712 0.03892 Eigenvalues --- 0.04876 0.05000 0.05211 0.05463 0.05628 Eigenvalues --- 0.05670 0.05900 0.06630 0.06738 0.07039 Eigenvalues --- 0.07657 0.08186 0.08422 0.09251 0.12761 Eigenvalues --- 0.14331 0.15257 0.15809 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16018 0.16044 Eigenvalues --- 0.16061 0.16070 0.16104 0.16385 0.17336 Eigenvalues --- 0.17936 0.18930 0.19444 0.20993 0.22044 Eigenvalues --- 0.22455 0.22860 0.23162 0.23765 0.23823 Eigenvalues --- 0.24205 0.24499 0.24742 0.24884 0.24971 Eigenvalues --- 0.25130 0.25466 0.26060 0.26422 0.27368 Eigenvalues --- 0.27821 0.28975 0.29572 0.30654 0.31605 Eigenvalues --- 0.32251 0.32885 0.33330 0.33962 0.34427 Eigenvalues --- 0.34519 0.34548 0.34614 0.34882 0.35350 Eigenvalues --- 0.35370 0.35382 0.35441 0.35540 0.35636 Eigenvalues --- 0.35723 0.35832 0.35858 0.36143 0.36280 Eigenvalues --- 0.36882 0.40501 0.41841 0.42365 0.42676 Eigenvalues --- 0.43201 0.43662 0.44920 0.45428 0.46020 Eigenvalues --- 0.46611 0.46726 0.47081 0.47428 0.47448 Eigenvalues --- 0.48025 0.48307 0.48554 0.50119 0.51441 Eigenvalues --- 0.52218 0.53123 0.54477 0.55205 0.59420 Eigenvalues --- 0.62436 0.65148 1.22283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.05449160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41169438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 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0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.119314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455627 2.590382 2 9 0 -3.561668 -1.047580 1.718909 3 9 0 -6.947794 -0.992666 -1.521990 4 8 0 -0.807760 0.398530 -1.194510 5 7 0 -2.257178 1.996786 0.867207 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030863 2.790812 -0.214900 8 7 0 -3.938698 3.410091 0.846411 9 7 0 8.794536 0.586762 -1.735849 10 6 0 -1.523915 -0.145689 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894903 1.029995 19 6 0 -5.271854 -1.035240 0.121274 20 6 0 -4.765941 -0.361746 -2.155281 21 6 0 -3.400449 2.371649 1.469806 22 6 0 2.418390 -1.093077 2.364941 23 6 0 -5.660447 -0.795985 -1.188874 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068678 3.618148 -0.172200 26 6 0 5.138369 -0.425959 1.262437 27 6 0 4.132250 -0.415491 -0.932905 28 6 0 6.369735 -0.127330 0.707190 29 6 0 5.359254 -0.116869 -1.500660 30 6 0 6.491204 0.029704 -0.683635 31 6 0 7.755722 0.335789 -1.260866 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965569 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343098 -3.381670 -0.694407 38 1 0 -1.067925 1.334592 -1.263357 39 1 0 -2.718018 0.172072 -2.524617 40 1 0 -5.975991 -1.370746 0.872259 41 1 0 -5.105987 -0.185767 -3.169059 42 1 0 -3.784173 1.870324 2.347764 43 1 0 3.092613 -1.056650 3.208756 44 1 0 -3.189266 4.403717 -0.904957 45 1 0 5.064149 -0.542768 2.339072 46 1 0 3.254121 -0.529267 -1.559051 47 1 0 7.242932 -0.013653 1.340670 48 1 0 5.451399 0.004599 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899495 3.419833 6.053674 2.984278 0.000000 6 N 2.573562 5.382529 8.719662 3.123538 4.945226 7 N 5.805427 4.562482 6.340300 2.859830 1.361122 8 N 6.986771 4.557877 5.835088 4.799754 2.196674 9 N 9.349131 12.933762 15.822809 9.619384 11.441348 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115644 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764657 3.432080 5.731764 4.208779 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800982 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679561 11.131350 5.174380 6.776873 25 C 6.931852 5.058493 6.174875 4.064826 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792305 27 C 4.985254 8.162600 11.110695 5.013458 7.062880 28 C 6.062621 10.025128 13.530507 7.443750 8.886005 29 C 6.297771 9.529674 12.338189 6.196081 8.251325 30 C 6.763655 10.391968 13.503879 7.326110 9.099929 31 C 8.182347 11.784570 14.765716 8.563969 10.370428 32 H 2.792845 2.384666 6.102702 3.303322 4.044354 33 H 3.169607 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899672 2.520366 5.199145 36 H 4.846319 3.914401 5.431923 3.124690 5.125770 37 H 3.964990 4.650942 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954294 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993181 5.760226 4.855195 2.130670 43 H 2.443859 6.819031 11.099271 6.059638 6.589885 44 H 7.884370 6.061353 6.605166 4.668719 3.130922 45 H 4.404922 8.662803 12.625252 6.917482 7.887810 46 H 4.928049 7.580808 10.212502 4.182412 6.530091 47 H 6.755821 10.860546 14.509652 8.450484 9.722043 48 H 7.127430 10.038852 12.483708 6.421642 8.674013 6 7 8 9 10 6 N 0.000000 7 N 5.282517 0.000000 8 N 7.124872 2.269300 0.000000 9 N 7.620551 11.151698 13.295657 0.000000 10 C 3.259665 2.981939 4.402420 10.472069 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661748 2.431686 3.608406 10.609169 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976543 5.407495 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254443 12.994400 2.566520 17 C 5.484110 3.630270 4.466480 12.256878 2.548566 18 C 1.377986 6.117526 7.906388 6.863403 4.428453 19 C 6.873155 5.025505 4.697243 14.280865 3.858740 20 C 6.819292 4.602646 4.890935 13.600078 3.841631 21 C 6.177428 2.211266 1.325404 12.734979 3.512926 22 C 2.318892 6.444845 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938486 8.890803 5.399653 5.567641 25 C 6.594112 1.327919 1.355652 12.343830 4.069052 26 C 3.742678 7.995500 9.863139 4.835585 6.807086 27 C 2.837544 6.984259 9.107209 4.835921 5.722695 28 C 4.879112 8.940685 10.899382 3.515398 7.935418 29 C 4.222036 8.044974 10.217637 3.514481 7.023155 30 C 5.079138 8.970454 11.070272 2.592838 8.037840 31 C 6.469269 10.143886 12.274014 1.169500 9.363645 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112787 2.718785 4.223296 9.657514 2.161856 34 H 4.067218 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754221 11.015105 2.759812 37 H 3.183470 6.417010 7.837760 10.016457 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242480 3.558760 4.831010 11.546992 2.716234 40 H 7.614925 5.836482 5.196888 15.126220 4.719978 41 H 7.550322 5.200333 5.515140 13.995550 4.713481 42 H 6.480820 3.238618 2.156113 13.287111 3.897775 43 H 3.361954 7.264598 8.658625 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604405 4.910120 45 H 4.100917 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384412 8.546429 5.654465 5.008886 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325649 10.558224 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050093 5.295492 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310173 6.611823 4.721850 27 C 5.227209 6.046810 7.132303 5.283690 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326707 8.411081 6.556638 5.516105 30 C 7.549432 8.155163 9.488344 7.656318 6.313021 31 C 8.920861 9.493148 10.793833 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718036 3.426279 5.354582 7.007305 42 H 4.941454 2.866093 3.708908 6.203339 5.552555 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234720 7.034359 45 H 6.337517 6.752514 8.532475 6.954345 4.842800 46 H 4.582425 5.548943 6.333403 4.472184 3.733568 47 H 8.292701 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838661 8.701083 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126871 6.925434 4.114315 4.741020 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567561 4.128008 7.414804 5.156949 4.759503 26 C 9.124060 9.107341 2.503344 10.490291 10.477608 27 C 8.196843 7.623733 2.482315 9.483277 8.981920 28 C 10.336199 10.121191 3.772431 11.691628 11.500085 29 C 9.524193 8.803319 3.759334 10.793263 10.149289 30 C 10.525040 9.993443 4.270586 11.838560 11.359678 31 C 11.874156 11.218451 5.693912 13.172234 12.572930 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718975 34 H 2.952151 4.199188 4.727616 4.237009 5.201401 35 H 4.537547 3.777305 4.084654 5.553788 4.932703 36 H 3.347197 2.967314 5.334159 4.130794 3.813584 37 H 4.554959 4.597894 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620373 7.162573 3.951297 5.120881 43 H 7.562883 8.271685 2.221480 8.916126 9.540055 44 H 5.448909 4.657665 8.147964 5.913762 5.172897 45 H 9.206975 9.459182 2.733606 10.582727 10.810303 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248157 11.131648 4.647485 12.615484 12.512229 48 H 9.895997 8.927110 4.628949 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242295 0.000000 26 C 8.987826 3.009792 11.079723 1.404609 9.261134 27 C 8.383479 3.777861 9.803429 1.404076 8.288684 28 C 10.113504 4.392486 12.197025 2.426404 10.192427 29 C 9.578558 4.954244 11.045008 2.426765 9.313710 30 C 10.390708 5.209824 12.190145 2.806816 10.223983 31 C 11.664538 6.608725 13.464014 4.230153 11.363393 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773157 3.893322 34 H 2.650004 4.435855 5.188563 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949461 5.809682 4.298322 6.363783 6.447316 37 H 6.865267 4.714137 5.933335 5.295418 7.529870 38 H 3.739830 5.586816 5.063216 5.681226 3.226184 39 H 4.610777 7.203545 3.373311 7.386084 4.187155 40 H 4.582140 8.530582 2.162913 10.014829 5.867915 41 H 5.564917 9.384274 2.144976 9.807311 5.253719 42 H 1.081380 6.874141 4.810137 8.374910 3.149133 43 H 7.545663 1.080707 9.799140 2.937994 8.440740 44 H 3.132634 8.506044 5.764048 8.849789 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865913 4.051424 8.926236 2.148217 7.687795 47 H 10.908158 5.048811 13.172237 3.409707 11.036668 48 H 10.015843 5.899598 11.226526 3.410439 9.561486 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238252 6.895624 6.475931 7.220502 34 H 6.981251 6.634800 8.246193 7.954538 8.686313 35 H 6.245106 4.596583 7.173438 5.787743 6.985435 36 H 7.692485 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374370 7.590608 6.620105 7.638408 38 H 6.928006 5.496709 7.831925 6.593306 7.692804 39 H 8.741981 7.057262 9.649946 8.147042 9.392510 40 H 11.161266 10.312501 12.409282 11.648636 12.641717 41 H 11.164348 9.507796 12.112840 10.597621 11.862486 42 H 9.276993 8.868906 10.477783 10.117389 10.870171 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765281 10.700649 9.688537 10.625087 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546916 3.311178 0.000000 34 H 10.062390 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842199 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455859 40 H 14.000801 4.537019 6.138519 4.707663 6.436888 41 H 13.012946 5.811266 6.567304 6.204107 5.484940 42 H 12.187952 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585016 5.190722 5.964662 44 H 11.681929 6.870206 4.781418 5.187346 7.118493 45 H 4.579954 6.829690 5.821925 6.887714 6.744693 46 H 4.593653 5.575168 4.868600 6.223848 3.671576 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047599 8.556581 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480939 6.246823 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268856 4.181593 43 H 6.855972 5.696008 6.559566 8.254983 9.370029 44 H 7.140240 8.292000 3.748075 4.555458 6.653478 45 H 8.034872 6.819068 7.355563 9.204813 11.167891 46 H 5.409833 4.671595 4.716089 6.090208 9.581979 47 H 9.745261 8.545931 8.813006 10.686227 13.296655 48 H 7.740743 6.969861 6.781622 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464737 4.165596 9.284409 0.000000 45 H 11.571457 9.171471 2.215261 10.154324 0.000000 46 H 8.520652 8.399930 4.799604 8.141217 4.297877 47 H 13.147740 11.232126 4.669340 11.549318 2.454356 48 H 10.575809 10.630546 6.335601 9.838788 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678943559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3429 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004125 -0.000002115 2 9 -0.000000175 -0.000003008 -0.000002011 3 9 0.000000267 0.000001946 -0.000002384 4 8 0.000000130 0.000001846 0.000000693 5 7 -0.000000271 -0.000001544 0.000003029 6 7 -0.000000041 -0.000000271 -0.000001209 7 7 -0.000000129 0.000000188 0.000004316 8 7 -0.000000390 -0.000001623 0.000005074 9 7 0.000000317 0.000003328 0.000002296 10 6 0.000000030 0.000000019 -0.000000245 11 6 0.000000073 -0.000000486 -0.000002295 12 6 -0.000000213 -0.000001874 0.000001302 13 6 0.000000098 0.000000555 -0.000000829 14 6 0.000000282 0.000001468 -0.000003763 15 6 -0.000000134 -0.000001353 -0.000001833 16 6 -0.000000034 -0.000000984 -0.000001687 17 6 0.000000257 0.000002598 -0.000000579 18 6 -0.000000025 -0.000001484 -0.000000858 19 6 0.000000039 -0.000000563 -0.000002226 20 6 0.000000289 0.000003096 -0.000001076 21 6 -0.000000371 -0.000002612 0.000003498 22 6 -0.000000271 -0.000003644 -0.000001193 23 6 0.000000226 0.000001500 -0.000001868 24 6 0.000000002 -0.000000495 -0.000000191 25 6 -0.000000180 0.000000005 0.000005533 26 6 -0.000000129 -0.000001698 0.000000228 27 6 0.000000208 0.000001725 0.000000061 28 6 -0.000000073 -0.000000712 0.000000695 29 6 0.000000361 0.000002712 0.000000849 30 6 0.000000223 0.000001510 0.000001049 31 6 -0.000000315 0.000002382 0.000002023 32 1 -0.000000014 -0.000001728 -0.000003188 33 1 -0.000000280 -0.000001969 0.000001953 34 1 -0.000000317 -0.000003362 0.000000513 35 1 0.000000360 0.000002723 -0.000002980 36 1 0.000000357 0.000002084 -0.000004177 37 1 0.000000304 0.000001058 -0.000005270 38 1 0.000000087 0.000001913 0.000002155 39 1 0.000000335 0.000003823 0.000000063 40 1 -0.000000038 -0.000001807 -0.000002855 41 1 0.000000447 0.000004696 -0.000000842 42 1 -0.000000468 -0.000004016 0.000002646 43 1 -0.000000375 -0.000004951 -0.000001070 44 1 -0.000000167 0.000001203 0.000006755 45 1 -0.000000321 -0.000003450 0.000000036 46 1 0.000000233 0.000002673 -0.000000201 47 1 -0.000000231 -0.000001719 0.000001191 48 1 0.000000318 0.000004428 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000033 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00141 0.00217 0.00327 0.00508 0.00558 Eigenvalues --- 0.00729 0.01008 0.01344 0.01398 0.01526 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02192 0.02204 0.02212 0.02223 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02322 Eigenvalues --- 0.02426 0.02475 0.02835 0.03717 0.03896 Eigenvalues --- 0.04882 0.04999 0.05206 0.05467 0.05628 Eigenvalues --- 0.05670 0.05897 0.06624 0.06742 0.07045 Eigenvalues --- 0.07658 0.08189 0.08452 0.09254 0.12766 Eigenvalues --- 0.14342 0.15257 0.15814 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16018 0.16044 Eigenvalues --- 0.16057 0.16063 0.16109 0.16397 0.17334 Eigenvalues --- 0.17931 0.18919 0.19423 0.20993 0.22042 Eigenvalues --- 0.22455 0.22852 0.23165 0.23763 0.23818 Eigenvalues --- 0.24193 0.24496 0.24752 0.24880 0.24972 Eigenvalues --- 0.25125 0.25464 0.26064 0.26430 0.27357 Eigenvalues --- 0.27817 0.28963 0.29585 0.30647 0.31643 Eigenvalues --- 0.32272 0.32913 0.33397 0.33966 0.34429 Eigenvalues --- 0.34521 0.34546 0.34613 0.34882 0.35347 Eigenvalues --- 0.35368 0.35383 0.35458 0.35542 0.35635 Eigenvalues --- 0.35716 0.35853 0.35862 0.36141 0.36295 Eigenvalues --- 0.36885 0.40435 0.41796 0.42381 0.42643 Eigenvalues --- 0.43230 0.43611 0.44920 0.45441 0.45998 Eigenvalues --- 0.46624 0.46726 0.47095 0.47425 0.47455 Eigenvalues --- 0.48018 0.48347 0.48593 0.50009 0.51439 Eigenvalues --- 0.52209 0.53119 0.54435 0.55220 0.59482 Eigenvalues --- 0.62450 0.65103 1.22192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.32123269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40610348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.744507D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561666 -1.047582 1.718909 3 9 0 -6.947795 -0.992667 -1.521986 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257177 1.996787 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214904 8 7 0 -3.938697 3.410093 0.846407 9 7 0 8.794535 0.586765 -1.735847 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371651 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795986 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172204 26 6 0 5.138370 -0.425965 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127335 0.707190 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029705 -0.683634 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784172 1.870328 2.347762 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189264 4.403716 -0.904962 45 1 0 5.064151 -0.542778 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242934 -0.013662 1.340670 48 1 0 5.451397 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945225 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835089 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619384 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342601 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131351 5.174380 6.776872 25 C 6.931854 5.058496 6.174876 4.064825 2.089907 26 C 4.687709 8.734152 12.415698 6.486358 7.792307 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062621 10.025127 13.530508 7.443752 8.886007 29 C 6.297770 9.529672 12.338190 6.196079 8.251321 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784568 14.765716 8.563968 10.370425 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884372 6.061356 6.605167 4.668718 3.130922 45 H 4.404922 8.662803 12.625253 6.917486 7.887815 46 H 4.928049 7.580805 10.212501 4.182408 6.530084 47 H 6.755821 10.860545 14.509653 8.450486 9.722046 48 H 7.127429 10.038849 12.483708 6.421639 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295654 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858739 20 C 6.819292 4.602645 4.890933 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531266 4.325160 24 C 2.452716 6.938486 8.890802 5.399652 5.567641 25 C 6.594111 1.327919 1.355652 12.343826 4.069052 26 C 3.742678 7.995503 9.863141 4.835584 6.807087 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940686 10.899383 3.515398 7.935419 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970452 11.070269 2.592837 8.037840 31 C 6.469269 10.143883 12.274011 1.169500 9.363644 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016458 3.494632 38 H 3.848571 2.036438 4.123124 9.902051 1.933723 39 H 5.242481 3.558757 4.831007 11.546993 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200331 5.515137 13.995551 4.713481 42 H 6.480820 3.238618 2.156113 13.287109 3.897776 43 H 3.361954 7.264601 8.658627 7.724107 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100917 8.244684 9.945075 5.638847 7.038273 46 H 2.461208 6.384403 8.546420 5.654464 5.008883 47 H 5.844826 9.812653 11.704497 3.497562 8.886344 48 H 4.853919 8.325640 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687952 8.310175 6.611822 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865979 9.434869 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920860 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582426 5.548938 6.333401 4.472187 3.733568 47 H 8.292701 8.715865 10.397188 8.668039 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126870 6.925435 4.114316 4.741019 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759502 26 C 9.124061 9.107344 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347196 2.967315 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620372 7.162573 3.951299 5.120880 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657662 8.147963 5.913764 5.172895 45 H 9.206975 9.459185 2.733606 10.582727 10.810306 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242295 0.000000 26 C 8.987829 3.009792 11.079724 1.404609 9.261136 27 C 8.383475 3.777861 9.803429 1.404076 8.288678 28 C 10.113506 4.392486 12.197026 2.426404 10.192428 29 C 9.578554 4.954244 11.045008 2.426765 9.313704 30 C 10.390706 5.209824 12.190145 2.806816 10.223980 31 C 11.664535 6.608724 13.464014 4.230153 11.363390 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773157 3.893321 34 H 2.650004 4.435857 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739830 5.586817 5.063217 5.681226 3.226183 39 H 4.610774 7.203547 3.373311 7.386086 4.187152 40 H 4.582142 8.530581 2.162913 10.014828 5.867918 41 H 5.564915 9.384276 2.144976 9.807313 5.253717 42 H 1.081380 6.874143 4.810137 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764048 8.849788 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474317 46 H 7.865906 4.051424 8.926235 2.148217 7.687786 47 H 10.908161 5.048811 13.172238 3.409707 11.036672 48 H 10.015836 5.899597 11.226525 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238248 6.895626 6.475927 7.220501 34 H 6.981253 6.634799 8.246195 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527781 5.374373 7.590607 6.620108 7.638409 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741984 7.057263 9.649949 8.147043 9.392511 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164351 9.507797 12.112843 10.597622 11.862488 42 H 9.276995 8.868903 10.477784 10.117385 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765274 10.700651 9.688531 10.625084 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204105 5.484943 42 H 12.187950 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821930 6.887718 6.744691 46 H 4.593652 5.575169 4.868593 6.223845 3.671578 47 H 2.674519 8.946510 7.721005 9.032527 8.214596 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268854 4.181596 43 H 6.855972 5.696007 6.559568 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819065 7.355568 9.204817 11.167890 46 H 5.409835 4.671600 4.716082 6.090208 9.581978 47 H 9.745260 8.545929 8.813009 10.686231 13.296655 48 H 7.740745 6.969865 6.781617 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171476 2.215260 10.154330 0.000000 46 H 8.520653 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232128 4.669340 11.549322 2.454356 48 H 10.575810 10.630541 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679035612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000004106 -0.000002045 2 9 -0.000000193 -0.000002997 -0.000001989 3 9 0.000000279 0.000001951 -0.000002384 4 8 0.000000130 0.000001803 0.000000703 5 7 -0.000000223 -0.000001570 0.000003042 6 7 0.000000032 -0.000000227 -0.000001228 7 7 -0.000000210 0.000000185 0.000004374 8 7 -0.000000350 -0.000001609 0.000005039 9 7 0.000000177 0.000003308 0.000002365 10 6 0.000000025 0.000000033 -0.000000265 11 6 0.000000080 -0.000000471 -0.000002328 12 6 -0.000000206 -0.000001867 0.000001307 13 6 0.000000099 0.000000548 -0.000000859 14 6 0.000000287 0.000001467 -0.000003771 15 6 -0.000000053 -0.000001393 -0.000001821 16 6 -0.000000046 -0.000000989 -0.000001681 17 6 0.000000251 0.000002603 -0.000000579 18 6 -0.000000040 -0.000001498 -0.000000868 19 6 0.000000043 -0.000000562 -0.000002228 20 6 0.000000303 0.000003095 -0.000001069 21 6 -0.000000365 -0.000002607 0.000003487 22 6 -0.000000282 -0.000003655 -0.000001247 23 6 0.000000209 0.000001495 -0.000001877 24 6 -0.000000052 -0.000000500 -0.000000191 25 6 -0.000000217 0.000000060 0.000005506 26 6 -0.000000253 -0.000001737 0.000000223 27 6 0.000000106 0.000001714 0.000000169 28 6 -0.000000128 -0.000000772 0.000001029 29 6 0.000000064 0.000002693 0.000000672 30 6 0.000000042 0.000001473 0.000001154 31 6 0.000000393 0.000002528 0.000001696 32 1 -0.000000023 -0.000001732 -0.000003177 33 1 -0.000000251 -0.000001976 0.000001962 34 1 -0.000000320 -0.000003376 0.000000520 35 1 0.000000360 0.000002726 -0.000002975 36 1 0.000000349 0.000002086 -0.000004175 37 1 0.000000306 0.000001053 -0.000005267 38 1 0.000000073 0.000001916 0.000002160 39 1 0.000000342 0.000003824 0.000000067 40 1 -0.000000042 -0.000001808 -0.000002853 41 1 0.000000452 0.000004695 -0.000000835 42 1 -0.000000465 -0.000004037 0.000002634 43 1 -0.000000405 -0.000004950 -0.000001077 44 1 -0.000000170 0.000001209 0.000006759 45 1 -0.000000290 -0.000003429 0.000000012 46 1 0.000000259 0.000002665 -0.000000207 47 1 -0.000000162 -0.000001695 0.000001188 48 1 0.000000371 0.000004431 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000024 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 Trust test= 0.00D+00 RLast= 9.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00139 0.00219 0.00324 0.00508 0.00561 Eigenvalues --- 0.00731 0.01009 0.01342 0.01397 0.01526 Eigenvalues --- 0.01642 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02323 Eigenvalues --- 0.02426 0.02475 0.02834 0.03718 0.03898 Eigenvalues --- 0.04884 0.04999 0.05215 0.05466 0.05628 Eigenvalues --- 0.05670 0.05895 0.06623 0.06747 0.07046 Eigenvalues --- 0.07657 0.08188 0.08478 0.09253 0.12770 Eigenvalues --- 0.14343 0.15252 0.15810 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16044 Eigenvalues --- 0.16056 0.16061 0.16104 0.16400 0.17328 Eigenvalues --- 0.17933 0.18894 0.19419 0.20984 0.22041 Eigenvalues --- 0.22458 0.22847 0.23164 0.23767 0.23821 Eigenvalues --- 0.24186 0.24498 0.24752 0.24881 0.24972 Eigenvalues --- 0.25117 0.25466 0.26067 0.26441 0.27334 Eigenvalues --- 0.27830 0.28980 0.29612 0.30657 0.31632 Eigenvalues --- 0.32270 0.32934 0.33372 0.33963 0.34427 Eigenvalues --- 0.34521 0.34546 0.34614 0.34884 0.35340 Eigenvalues --- 0.35367 0.35383 0.35461 0.35543 0.35629 Eigenvalues --- 0.35705 0.35834 0.35870 0.36145 0.36300 Eigenvalues --- 0.36883 0.40436 0.41795 0.42371 0.42645 Eigenvalues --- 0.43211 0.43734 0.44910 0.45444 0.45968 Eigenvalues --- 0.46618 0.46718 0.47079 0.47422 0.47461 Eigenvalues --- 0.48021 0.48339 0.48607 0.49938 0.51425 Eigenvalues --- 0.52206 0.53127 0.54418 0.55218 0.59497 Eigenvalues --- 0.62437 0.65127 1.22175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.53127740D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38850544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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-0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.840280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561668 -1.047580 1.718909 3 9 0 -6.947795 -0.992666 -1.521988 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030862 2.790812 -0.214901 8 7 0 -3.938697 3.410092 0.846410 9 7 0 8.794535 0.586764 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765941 -0.361746 -2.155281 21 6 0 -3.400448 2.371650 1.469805 22 6 0 2.418390 -1.093078 2.364941 23 6 0 -5.660447 -0.795985 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618148 -0.172201 26 6 0 5.138369 -0.425960 1.262437 27 6 0 4.132250 -0.415490 -0.932905 28 6 0 6.369734 -0.127330 0.707190 29 6 0 5.359253 -0.116868 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755722 0.335790 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263357 39 1 0 -2.718018 0.172072 -2.524617 40 1 0 -5.975991 -1.370746 0.872260 41 1 0 -5.105987 -0.185767 -3.169059 42 1 0 -3.784172 1.870324 2.347764 43 1 0 3.092613 -1.056652 3.208756 44 1 0 -3.189265 4.403717 -0.904958 45 1 0 5.064149 -0.542769 2.339073 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242932 -0.013653 1.340671 48 1 0 5.451398 0.004601 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123538 4.945225 7 N 5.805428 4.562482 6.340300 2.859830 1.361122 8 N 6.986772 4.557877 5.835088 4.799754 2.196674 9 N 9.349131 12.933761 15.822809 9.619384 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115644 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291713 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432081 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030172 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174380 6.776872 25 C 6.931853 5.058493 6.174875 4.064825 2.089907 26 C 4.687709 8.734152 12.415697 6.486356 7.792304 27 C 4.985254 8.162599 11.110695 5.013458 7.062879 28 C 6.062621 10.025128 13.530507 7.443750 8.886005 29 C 6.297770 9.529674 12.338189 6.196080 8.251323 30 C 6.763654 10.391967 13.503879 7.326110 9.099927 31 C 8.182347 11.784569 14.765716 8.563968 10.370426 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899672 2.520366 5.199144 36 H 4.846319 3.914401 5.431923 3.124689 5.125770 37 H 3.964989 4.650942 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760226 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059638 6.589885 44 H 7.884371 6.061354 6.605166 4.668719 3.130922 45 H 4.404922 8.662803 12.625252 6.917483 7.887810 46 H 4.928049 7.580808 10.212502 4.182411 6.530089 47 H 6.755821 10.860545 14.509652 8.450484 9.722042 48 H 7.127429 10.038851 12.483708 6.421641 8.674010 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151696 13.295655 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466480 12.256877 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428453 19 C 6.873155 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890935 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938486 8.890802 5.399653 5.567641 25 C 6.594112 1.327919 1.355652 12.343827 4.069052 26 C 3.742678 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984257 9.107207 4.835921 5.722694 28 C 4.879112 8.940684 10.899381 3.515398 7.935417 29 C 4.222036 8.044973 10.217635 3.514480 7.023154 30 C 5.079138 8.970453 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759812 37 H 3.183470 6.417010 7.837760 10.016458 3.494632 38 H 3.848572 2.036440 4.123124 9.902051 1.933723 39 H 5.242480 3.558759 4.831009 11.546991 2.716234 40 H 7.614925 5.836482 5.196888 15.126219 4.719978 41 H 7.550323 5.200333 5.515139 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604403 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384411 8.546427 5.654465 5.008885 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325646 10.558222 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310173 6.611823 4.721850 27 C 5.227209 6.046809 7.132302 5.283690 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326706 8.411081 6.556638 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920861 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941454 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954345 4.842800 46 H 4.582425 5.548942 6.333403 4.472185 3.733568 47 H 8.292700 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838659 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126870 6.925434 4.114314 4.741020 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567561 4.128008 7.414803 5.156949 4.759503 26 C 9.124060 9.107342 2.503343 10.490291 10.477608 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500085 29 C 9.524193 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693912 13.172234 12.572930 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537548 3.777305 4.084654 5.553788 4.932704 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620372 7.162573 3.951297 5.120881 43 H 7.562883 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147963 5.913762 5.172896 45 H 9.206974 9.459182 2.733606 10.582727 10.810303 46 H 7.470492 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131648 4.647485 12.615483 12.512229 48 H 9.895997 8.927110 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242295 0.000000 26 C 8.987826 3.009792 11.079723 1.404609 9.261133 27 C 8.383478 3.777861 9.803428 1.404076 8.288682 28 C 10.113503 4.392486 12.197025 2.426404 10.192426 29 C 9.578557 4.954244 11.045008 2.426765 9.313708 30 C 10.390706 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608725 13.464014 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773156 3.893322 34 H 2.650004 4.435856 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295418 7.529870 38 H 3.739830 5.586817 5.063216 5.681226 3.226184 39 H 4.610776 7.203545 3.373311 7.386084 4.187154 40 H 4.582140 8.530582 2.162913 10.014828 5.867916 41 H 5.564917 9.384275 2.144976 9.807312 5.253719 42 H 1.081380 6.874142 4.810137 8.374909 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764048 8.849788 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865912 4.051424 8.926236 2.148217 7.687793 47 H 10.908157 5.048811 13.172237 3.409707 11.036668 48 H 10.015841 5.899597 11.226526 3.410439 9.561483 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238251 6.895624 6.475929 7.220501 34 H 6.981251 6.634800 8.246193 7.954537 8.686312 35 H 6.245106 4.596583 7.173438 5.787744 6.985435 36 H 7.692485 6.284876 8.739827 7.524399 8.674141 37 H 6.527783 5.374370 7.590608 6.620106 7.638408 38 H 6.928006 5.496709 7.831925 6.593305 7.692804 39 H 8.741981 7.057262 9.649946 8.147042 9.392510 40 H 11.161265 10.312501 12.409281 11.648636 12.641717 41 H 11.164348 9.507796 12.112840 10.597621 11.862486 42 H 9.276992 8.868905 10.477782 10.117387 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765279 10.700648 9.688535 10.625085 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455859 40 H 14.000801 4.537019 6.138519 4.707663 6.436888 41 H 13.012946 5.811266 6.567304 6.204106 5.484941 42 H 12.187951 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190723 5.964662 44 H 11.681927 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821925 6.887714 6.744693 46 H 4.593653 5.575168 4.868598 6.223847 3.671576 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047597 8.556580 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944092 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559567 8.254984 9.370029 44 H 7.140240 8.292000 3.748075 4.555457 6.653478 45 H 8.034872 6.819068 7.355564 9.204814 11.167890 46 H 5.409833 4.671596 4.716087 6.090208 9.581979 47 H 9.745261 8.545931 8.813006 10.686228 13.296655 48 H 7.740744 6.969862 6.781620 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571457 9.171471 2.215261 10.154324 0.000000 46 H 8.520653 8.399928 4.799604 8.141215 4.297877 47 H 13.147741 11.232125 4.669340 11.549318 2.454356 48 H 10.575809 10.630545 6.335601 9.838786 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679291495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2271 2048. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000004121 -0.000002070 2 9 -0.000000173 -0.000003008 -0.000002009 3 9 0.000000281 0.000001949 -0.000002382 4 8 0.000000134 0.000001843 0.000000698 5 7 -0.000000257 -0.000001551 0.000003019 6 7 -0.000000001 -0.000000259 -0.000001243 7 7 -0.000000141 0.000000191 0.000004325 8 7 -0.000000363 -0.000001638 0.000005070 9 7 0.000000263 0.000003315 0.000002323 10 6 0.000000025 0.000000036 -0.000000263 11 6 0.000000076 -0.000000490 -0.000002316 12 6 -0.000000221 -0.000001878 0.000001299 13 6 0.000000090 0.000000551 -0.000000827 14 6 0.000000277 0.000001466 -0.000003772 15 6 -0.000000094 -0.000001358 -0.000001814 16 6 -0.000000039 -0.000000986 -0.000001680 17 6 0.000000246 0.000002599 -0.000000590 18 6 -0.000000031 -0.000001485 -0.000000832 19 6 0.000000049 -0.000000560 -0.000002230 20 6 0.000000303 0.000003097 -0.000001070 21 6 -0.000000395 -0.000002596 0.000003505 22 6 -0.000000275 -0.000003643 -0.000001231 23 6 0.000000198 0.000001495 -0.000001876 24 6 -0.000000026 -0.000000497 -0.000000198 25 6 -0.000000194 0.000000012 0.000005531 26 6 -0.000000190 -0.000001715 0.000000203 27 6 0.000000181 0.000001723 0.000000121 28 6 -0.000000085 -0.000000740 0.000000850 29 6 0.000000229 0.000002705 0.000000773 30 6 0.000000151 0.000001493 0.000001083 31 6 -0.000000059 0.000002443 0.000001907 32 1 -0.000000029 -0.000001733 -0.000003178 33 1 -0.000000263 -0.000001969 0.000001954 34 1 -0.000000320 -0.000003368 0.000000520 35 1 0.000000361 0.000002726 -0.000002977 36 1 0.000000355 0.000002086 -0.000004175 37 1 0.000000305 0.000001055 -0.000005266 38 1 0.000000087 0.000001916 0.000002156 39 1 0.000000337 0.000003821 0.000000070 40 1 -0.000000041 -0.000001809 -0.000002852 41 1 0.000000451 0.000004696 -0.000000840 42 1 -0.000000463 -0.000004016 0.000002636 43 1 -0.000000391 -0.000004954 -0.000001073 44 1 -0.000000167 0.000001202 0.000006757 45 1 -0.000000299 -0.000003441 0.000000028 46 1 0.000000249 0.000002670 -0.000000210 47 1 -0.000000204 -0.000001707 0.000001176 48 1 0.000000351 0.000004430 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000015 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 Trust test= 0.00D+00 RLast= 8.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00137 0.00220 0.00329 0.00508 0.00565 Eigenvalues --- 0.00731 0.01009 0.01342 0.01397 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02475 0.02835 0.03722 0.03899 Eigenvalues --- 0.04882 0.04999 0.05209 0.05468 0.05628 Eigenvalues --- 0.05671 0.05894 0.06619 0.06752 0.07048 Eigenvalues --- 0.07656 0.08199 0.08681 0.09255 0.12768 Eigenvalues --- 0.14348 0.15251 0.15815 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16012 0.16017 0.16045 Eigenvalues --- 0.16052 0.16062 0.16103 0.16401 0.17324 Eigenvalues --- 0.17928 0.18879 0.19420 0.20992 0.22039 Eigenvalues --- 0.22460 0.22841 0.23163 0.23776 0.23819 Eigenvalues --- 0.24186 0.24498 0.24754 0.24886 0.24972 Eigenvalues --- 0.25113 0.25466 0.26118 0.26444 0.27332 Eigenvalues --- 0.27823 0.28989 0.29625 0.30682 0.31650 Eigenvalues --- 0.32264 0.32928 0.33348 0.33977 0.34426 Eigenvalues --- 0.34521 0.34545 0.34613 0.34886 0.35339 Eigenvalues --- 0.35366 0.35382 0.35460 0.35542 0.35624 Eigenvalues --- 0.35697 0.35826 0.35873 0.36147 0.36299 Eigenvalues --- 0.36882 0.40409 0.41782 0.42377 0.42640 Eigenvalues --- 0.43231 0.43673 0.44920 0.45447 0.45954 Eigenvalues --- 0.46624 0.46722 0.47088 0.47421 0.47467 Eigenvalues --- 0.48013 0.48334 0.48603 0.49883 0.51430 Eigenvalues --- 0.52203 0.53125 0.54402 0.55210 0.59515 Eigenvalues --- 0.62436 0.65058 1.22164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.46385598D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36681553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.438309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846407 9 7 0 8.794535 0.586766 -1.735847 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172204 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870327 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904962 45 1 0 5.064150 -0.542776 2.339072 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451397 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945225 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131351 5.174380 6.776872 25 C 6.931854 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338190 6.196079 8.251320 30 C 6.763654 10.391965 13.503879 7.326110 9.099926 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993185 5.760226 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884372 6.061356 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212502 4.182409 6.530084 47 H 6.755821 10.860544 14.509653 8.450485 9.722044 48 H 7.127429 10.038849 12.483709 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995501 9.863140 4.835585 6.807087 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831007 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325640 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925434 4.114316 4.741018 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553788 4.932705 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951298 5.120880 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261135 27 C 8.383475 3.777860 9.803429 1.404076 8.288678 28 C 10.113504 4.392486 12.197026 2.426404 10.192426 29 C 9.578554 4.954243 11.045009 2.426765 9.313704 30 C 10.390705 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187151 40 H 4.582142 8.530580 2.162913 10.014827 5.867918 41 H 5.564915 9.384276 2.144976 9.807313 5.253716 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865907 4.051424 8.926236 2.148217 7.687787 47 H 10.908159 5.048811 13.172238 3.409707 11.036670 48 H 10.015836 5.899597 11.226526 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238248 6.895624 6.475926 7.220500 34 H 6.981252 6.634798 8.246193 7.954536 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928007 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057263 9.649949 8.147043 9.392512 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276993 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688530 10.625083 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204105 5.484943 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721003 9.032525 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355566 9.204817 11.167890 46 H 5.409835 4.671600 4.716083 6.090208 9.581978 47 H 9.745261 8.545930 8.813008 10.686231 13.296654 48 H 7.740745 6.969865 6.781617 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171474 2.215260 10.154328 0.000000 46 H 8.520653 8.399924 4.799604 8.141208 4.297877 47 H 13.147743 11.232126 4.669340 11.549320 2.454356 48 H 10.575811 10.630541 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679493167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1331 232. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 -0.000004111 -0.000002016 2 9 -0.000000193 -0.000003002 -0.000001979 3 9 0.000000252 0.000001946 -0.000002387 4 8 0.000000127 0.000001806 0.000000706 5 7 -0.000000262 -0.000001555 0.000003062 6 7 0.000000006 -0.000000232 -0.000001258 7 7 -0.000000193 0.000000167 0.000004381 8 7 -0.000000349 -0.000001630 0.000005064 9 7 0.000000210 0.000003314 0.000002351 10 6 0.000000002 0.000000042 -0.000000274 11 6 0.000000039 -0.000000487 -0.000002352 12 6 -0.000000218 -0.000001850 0.000001307 13 6 0.000000072 0.000000546 -0.000000902 14 6 0.000000285 0.000001471 -0.000003778 15 6 0.000000018 -0.000001370 -0.000001840 16 6 0.000000016 -0.000000972 -0.000001705 17 6 0.000000254 0.000002592 -0.000000538 18 6 -0.000000211 -0.000001529 -0.000000889 19 6 0.000000027 -0.000000573 -0.000002198 20 6 0.000000347 0.000003104 -0.000001066 21 6 -0.000000341 -0.000002615 0.000003471 22 6 -0.000000298 -0.000003663 -0.000001163 23 6 0.000000217 0.000001507 -0.000001913 24 6 -0.000000050 -0.000000503 -0.000000165 25 6 -0.000000218 0.000000070 0.000005493 26 6 0.000000038 -0.000001681 0.000000273 27 6 0.000000183 0.000001749 -0.000000062 28 6 -0.000000075 -0.000000715 0.000000559 29 6 0.000000481 0.000002751 0.000000906 30 6 0.000000217 0.000001509 0.000001124 31 6 -0.000000235 0.000002379 0.000001977 32 1 -0.000000024 -0.000001737 -0.000003169 33 1 -0.000000246 -0.000001976 0.000001963 34 1 -0.000000318 -0.000003376 0.000000520 35 1 0.000000360 0.000002726 -0.000002971 36 1 0.000000353 0.000002089 -0.000004171 37 1 0.000000308 0.000001052 -0.000005264 38 1 0.000000080 0.000001910 0.000002158 39 1 0.000000330 0.000003818 0.000000076 40 1 -0.000000051 -0.000001812 -0.000002846 41 1 0.000000447 0.000004693 -0.000000833 42 1 -0.000000461 -0.000004026 0.000002623 43 1 -0.000000381 -0.000004950 -0.000001054 44 1 -0.000000171 0.000001213 0.000006756 45 1 -0.000000332 -0.000003441 0.000000055 46 1 0.000000203 0.000002654 -0.000000205 47 1 -0.000000270 -0.000001715 0.000001177 48 1 0.000000308 0.000004413 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000039 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 Trust test= 0.00D+00 RLast= 7.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00136 0.00223 0.00325 0.00508 0.00563 Eigenvalues --- 0.00732 0.01009 0.01342 0.01396 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03720 0.03898 Eigenvalues --- 0.04883 0.04999 0.05215 0.05466 0.05628 Eigenvalues --- 0.05671 0.05893 0.06615 0.06746 0.07048 Eigenvalues --- 0.07650 0.08200 0.08667 0.09255 0.12767 Eigenvalues --- 0.14345 0.15250 0.15810 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16018 0.16044 Eigenvalues --- 0.16048 0.16060 0.16113 0.16402 0.17323 Eigenvalues --- 0.17929 0.18873 0.19418 0.20975 0.22038 Eigenvalues --- 0.22457 0.22844 0.23162 0.23770 0.23818 Eigenvalues --- 0.24186 0.24499 0.24750 0.24884 0.24971 Eigenvalues --- 0.25109 0.25467 0.26108 0.26448 0.27331 Eigenvalues --- 0.27830 0.28990 0.29616 0.30674 0.31659 Eigenvalues --- 0.32263 0.32917 0.33359 0.33956 0.34428 Eigenvalues --- 0.34523 0.34545 0.34615 0.34886 0.35326 Eigenvalues --- 0.35363 0.35381 0.35458 0.35542 0.35620 Eigenvalues --- 0.35693 0.35820 0.35869 0.36147 0.36290 Eigenvalues --- 0.36879 0.40436 0.41766 0.42378 0.42605 Eigenvalues --- 0.43259 0.43644 0.44901 0.45449 0.45942 Eigenvalues --- 0.46616 0.46727 0.47114 0.47415 0.47477 Eigenvalues --- 0.48005 0.48359 0.48596 0.49870 0.51418 Eigenvalues --- 0.52198 0.53124 0.54407 0.55222 0.59493 Eigenvalues --- 0.62445 0.65095 1.22138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.88640120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36150970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.630565D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561669 -1.047581 1.718909 3 9 0 -6.947794 -0.992665 -1.521991 4 8 0 -0.807759 0.398531 -1.194509 5 7 0 -2.257178 1.996786 0.867208 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030862 2.790812 -0.214899 8 7 0 -3.938699 3.410091 0.846412 9 7 0 8.794535 0.586762 -1.735849 10 6 0 -1.523914 -0.145689 -0.105717 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428441 0.829435 1.090161 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760109 -2.410686 -0.970279 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894903 1.029995 19 6 0 -5.271853 -1.035239 0.121273 20 6 0 -4.765940 -0.361745 -2.155282 21 6 0 -3.400449 2.371649 1.469806 22 6 0 2.418390 -1.093078 2.364941 23 6 0 -5.660446 -0.795984 -1.188875 24 6 0 3.998591 -0.576510 0.455488 25 6 0 -3.068677 3.618148 -0.172199 26 6 0 5.138368 -0.425956 1.262437 27 6 0 4.132251 -0.415494 -0.932906 28 6 0 6.369734 -0.127327 0.707189 29 6 0 5.359254 -0.116873 -1.500660 30 6 0 6.491203 0.029704 -0.683636 31 6 0 7.755721 0.335789 -1.260866 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200266 34 1 0 -1.755648 0.368896 2.023101 35 1 0 -0.120342 -1.965569 -1.733712 36 1 0 -1.752280 -2.572953 -1.399085 37 1 0 -0.343098 -3.381670 -0.694407 38 1 0 -1.067925 1.334592 -1.263356 39 1 0 -2.718017 0.172073 -2.524616 40 1 0 -5.975991 -1.370747 0.872258 41 1 0 -5.105985 -0.185766 -3.169060 42 1 0 -3.784174 1.870323 2.347764 43 1 0 3.092613 -1.056652 3.208756 44 1 0 -3.189265 4.403718 -0.904956 45 1 0 5.064148 -0.542762 2.339073 46 1 0 3.254122 -0.529273 -1.559051 47 1 0 7.242931 -0.013647 1.340670 48 1 0 5.451399 0.004593 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497559 4.261838 6.304181 0.000000 5 N 4.899495 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123538 4.945226 7 N 5.805427 4.562482 6.340300 2.859830 1.361122 8 N 6.986772 4.557876 5.835088 4.799754 2.196674 9 N 9.349130 12.933761 15.822807 9.619383 11.441347 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115644 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291714 9.970758 4.342599 5.732923 19 C 6.533214 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432080 5.731763 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030171 5.800982 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679561 11.131350 5.174379 6.776873 25 C 6.931852 5.058493 6.174875 4.064825 2.089907 26 C 4.687709 8.734153 12.415696 6.486355 7.792303 27 C 4.985254 8.162601 11.110695 5.013459 7.062882 28 C 6.062621 10.025128 13.530506 7.443748 8.886004 29 C 6.297770 9.529675 12.338189 6.196081 8.251327 30 C 6.763654 10.391968 13.503878 7.326109 9.099928 31 C 8.182346 11.784569 14.765714 8.563967 10.370427 32 H 2.792845 2.384666 6.102702 3.303322 4.044353 33 H 3.169607 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960445 6.899671 2.520366 5.199145 36 H 4.846319 3.914400 5.431922 3.124690 5.125770 37 H 3.964989 4.650942 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954294 2.578800 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993180 5.760226 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059637 6.589885 44 H 7.884370 6.061353 6.605166 4.668719 3.130922 45 H 4.404923 8.662803 12.625251 6.917480 7.887807 46 H 4.928049 7.580809 10.212502 4.182414 6.530094 47 H 6.755821 10.860546 14.509651 8.450481 9.722040 48 H 7.127429 10.038852 12.483708 6.421643 8.674015 6 7 8 9 10 6 N 0.000000 7 N 5.282517 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620550 11.151697 13.295656 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609168 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407495 6.876426 10.043008 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466480 12.256876 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873155 5.025506 4.697243 14.280864 3.858740 20 C 6.819291 4.602646 4.890934 13.600076 3.841631 21 C 6.177428 2.211266 1.325404 12.734979 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531264 4.325160 24 C 2.452716 6.938486 8.890803 5.399652 5.567641 25 C 6.594112 1.327919 1.355652 12.343828 4.069052 26 C 3.742678 7.995498 9.863137 4.835584 6.807085 27 C 2.837544 6.984261 9.107211 4.835920 5.722695 28 C 4.879112 8.940682 10.899380 3.515397 7.935417 29 C 4.222036 8.044976 10.217639 3.514479 7.023155 30 C 5.079138 8.970453 11.070271 2.592837 8.037839 31 C 6.469269 10.143885 12.274013 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938223 2.137560 33 H 3.112787 2.718785 4.223296 9.657514 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080579 9.273048 2.816442 36 H 4.023678 5.499989 6.754221 11.015104 2.759812 37 H 3.183470 6.417010 7.837760 10.016456 3.494632 38 H 3.848571 2.036440 4.123124 9.902051 1.933723 39 H 5.242479 3.558760 4.831010 11.546989 2.716234 40 H 7.614925 5.836482 5.196887 15.126219 4.719978 41 H 7.550322 5.200333 5.515139 13.995547 4.713481 42 H 6.480820 3.238618 2.156113 13.287111 3.897775 43 H 3.361954 7.264598 8.658626 7.724107 5.755685 44 H 7.321813 2.102270 2.148542 12.604403 4.910120 45 H 4.100917 8.244675 9.945066 5.638847 7.038269 46 H 2.461208 6.384416 8.546432 5.654464 5.008887 47 H 5.844826 9.812646 11.704491 3.497561 8.886340 48 H 4.853919 8.325652 10.558227 3.495618 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611824 4.721850 27 C 5.227209 6.046812 7.132303 5.283689 4.131877 28 C 7.355722 7.865976 9.434867 7.672176 5.972264 29 C 6.590918 7.326708 8.411081 6.556637 5.516105 30 C 7.549432 8.155163 9.488343 7.656317 6.313021 31 C 8.920860 9.493147 10.793831 8.952481 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909596 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718036 3.426279 5.354582 7.007305 42 H 4.941454 2.866093 3.708908 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532474 6.954346 4.842800 46 H 4.582425 5.548946 6.333404 4.472183 3.733568 47 H 8.292700 8.715860 10.397186 8.668041 6.866040 48 H 7.061069 7.838663 8.701083 6.854995 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126870 6.925435 4.114314 4.741020 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567561 4.128008 7.414803 5.156949 4.759503 26 C 9.124060 9.107340 2.503344 10.490291 10.477607 27 C 8.196844 7.623733 2.482315 9.483278 8.981920 28 C 10.336199 10.121190 3.772431 11.691628 11.500084 29 C 9.524193 8.803319 3.759334 10.793263 10.149288 30 C 10.525039 9.993442 4.270586 11.838559 11.359676 31 C 11.874155 11.218449 5.693911 13.172233 12.572928 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952152 4.199188 4.727617 4.237009 5.201401 35 H 4.537547 3.777304 4.084653 5.553787 4.932702 36 H 3.347196 2.967314 5.334159 4.130793 3.813584 37 H 4.554959 4.597894 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308335 4.620372 7.162574 3.951297 5.120881 43 H 7.562883 8.271686 2.221481 8.916126 9.540055 44 H 5.448909 4.657664 8.147963 5.913761 5.172896 45 H 9.206974 9.459180 2.733606 10.582726 10.810302 46 H 7.470493 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131646 4.647485 12.615483 12.512227 48 H 9.895997 8.927110 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029090 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242295 0.000000 26 C 8.987825 3.009792 11.079722 1.404609 9.261131 27 C 8.383481 3.777861 9.803428 1.404076 8.288686 28 C 10.113503 4.392486 12.197024 2.426404 10.192424 29 C 9.578560 4.954244 11.045008 2.426765 9.313712 30 C 10.390708 5.209824 12.190144 2.806816 10.223982 31 C 11.664537 6.608724 13.464013 4.230152 11.363392 32 H 4.769425 4.220665 4.865482 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773157 3.893322 34 H 2.650004 4.435856 5.188563 6.038416 4.135338 35 H 6.311346 4.899526 5.688368 4.867000 6.504529 36 H 5.949461 5.809682 4.298322 6.363783 6.447316 37 H 6.865267 4.714137 5.933335 5.295418 7.529870 38 H 3.739830 5.586816 5.063216 5.681225 3.226184 39 H 4.610776 7.203545 3.373311 7.386083 4.187155 40 H 4.582139 8.530583 2.162913 10.014829 5.867915 41 H 5.564917 9.384274 2.144976 9.807311 5.253719 42 H 1.081380 6.874142 4.810136 8.374910 3.149133 43 H 7.545664 1.080707 9.799140 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849788 1.081015 45 H 8.994377 2.702509 11.292806 2.164357 9.474308 46 H 7.865917 4.051424 8.926236 2.148217 7.687799 47 H 10.908155 5.048811 13.172235 3.409707 11.036665 48 H 10.015846 5.899597 11.226525 3.410439 9.561489 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238254 6.895623 6.475933 7.220503 34 H 6.981251 6.634802 8.246193 7.954540 8.686313 35 H 6.245106 4.596582 7.173438 5.787743 6.985435 36 H 7.692485 6.284875 8.739827 7.524398 8.674140 37 H 6.527784 5.374368 7.590609 6.620104 7.638407 38 H 6.928004 5.496710 7.831923 6.593307 7.692804 39 H 8.741979 7.057262 9.649944 8.147042 9.392508 40 H 11.161266 10.312501 12.409281 11.648637 12.641717 41 H 11.164347 9.507795 12.112838 10.597620 11.862485 42 H 9.276992 8.868908 10.477782 10.117390 10.870172 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867767 8.765282 10.700647 9.688539 10.625086 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873881 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546916 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219014 3.060415 4.288061 4.715675 0.000000 36 H 9.943941 2.496029 4.741026 4.512853 1.773165 37 H 8.929236 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312316 4.500840 4.652593 3.455858 40 H 14.000800 4.537019 6.138519 4.707663 6.436888 41 H 13.012944 5.811266 6.567304 6.204107 5.484940 42 H 12.187952 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585016 5.190723 5.964662 44 H 11.681928 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821922 6.887713 6.744693 46 H 4.593652 5.575168 4.868604 6.223851 3.671574 47 H 2.674518 8.946510 7.721000 9.032523 8.214597 48 H 2.673211 8.049072 7.047602 8.556583 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480939 6.246823 4.716898 2.499150 4.300388 42 H 6.157123 6.977051 4.550297 5.268855 4.181592 43 H 6.855972 5.696008 6.559566 8.254983 9.370030 44 H 7.140240 8.292000 3.748075 4.555457 6.653478 45 H 8.034873 6.819070 7.355560 9.204811 11.167891 46 H 5.409832 4.671592 4.716092 6.090209 9.581980 47 H 9.745261 8.545932 8.813003 10.686225 13.296655 48 H 7.740742 6.969859 6.781624 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284409 0.000000 45 H 11.571456 9.171469 2.215261 10.154320 0.000000 46 H 8.520653 8.399933 4.799604 8.141221 4.297877 47 H 13.147738 11.232124 4.669340 11.549314 2.454356 48 H 10.575809 10.630549 6.335601 9.838791 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679738956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000004121 -0.000002087 2 9 -0.000000179 -0.000003007 -0.000002024 3 9 0.000000299 0.000001953 -0.000002381 4 8 0.000000128 0.000001837 0.000000686 5 7 -0.000000240 -0.000001567 0.000003010 6 7 0.000000030 -0.000000261 -0.000001186 7 7 -0.000000149 0.000000200 0.000004316 8 7 -0.000000357 -0.000001628 0.000005051 9 7 0.000000232 0.000003309 0.000002335 10 6 0.000000043 0.000000042 -0.000000250 11 6 0.000000104 -0.000000490 -0.000002301 12 6 -0.000000207 -0.000001888 0.000001292 13 6 0.000000110 0.000000550 -0.000000787 14 6 0.000000279 0.000001466 -0.000003764 15 6 -0.000000158 -0.000001366 -0.000001828 16 6 -0.000000078 -0.000000997 -0.000001655 17 6 0.000000247 0.000002610 -0.000000622 18 6 0.000000128 -0.000001456 -0.000000802 19 6 0.000000057 -0.000000552 -0.000002258 20 6 0.000000265 0.000003088 -0.000001078 21 6 -0.000000406 -0.000002581 0.000003506 22 6 -0.000000242 -0.000003627 -0.000001326 23 6 0.000000196 0.000001483 -0.000001836 24 6 -0.000000039 -0.000000501 -0.000000212 25 6 -0.000000198 0.000000009 0.000005546 26 6 -0.000000454 -0.000001765 0.000000181 27 6 0.000000098 0.000001688 0.000000310 28 6 -0.000000151 -0.000000798 0.000001289 29 6 -0.000000169 0.000002648 0.000000571 30 6 0.000000016 0.000001467 0.000001086 31 6 0.000000544 0.000002586 0.000001638 32 1 -0.000000027 -0.000001734 -0.000003182 33 1 -0.000000269 -0.000001966 0.000001954 34 1 -0.000000323 -0.000003368 0.000000518 35 1 0.000000361 0.000002726 -0.000002979 36 1 0.000000350 0.000002083 -0.000004179 37 1 0.000000304 0.000001057 -0.000005269 38 1 0.000000085 0.000001923 0.000002160 39 1 0.000000349 0.000003826 0.000000059 40 1 -0.000000031 -0.000001805 -0.000002857 41 1 0.000000452 0.000004698 -0.000000844 42 1 -0.000000471 -0.000004022 0.000002648 43 1 -0.000000410 -0.000004953 -0.000001100 44 1 -0.000000167 0.000001198 0.000006760 45 1 -0.000000272 -0.000003432 -0.000000010 46 1 0.000000300 0.000002680 -0.000000202 47 1 -0.000000100 -0.000001688 0.000001203 48 1 0.000000398 0.000004445 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000053 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00135 0.00223 0.00328 0.00508 0.00564 Eigenvalues --- 0.00731 0.01009 0.01343 0.01396 0.01527 Eigenvalues --- 0.01644 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03721 0.03900 Eigenvalues --- 0.04880 0.04999 0.05210 0.05468 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06736 0.07050 Eigenvalues --- 0.07657 0.08202 0.08675 0.09256 0.12766 Eigenvalues --- 0.14347 0.15255 0.15815 0.15975 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16045 Eigenvalues --- 0.16047 0.16063 0.16106 0.16403 0.17319 Eigenvalues --- 0.17925 0.18872 0.19414 0.20987 0.22039 Eigenvalues --- 0.22461 0.22836 0.23163 0.23782 0.23819 Eigenvalues --- 0.24183 0.24498 0.24756 0.24885 0.24972 Eigenvalues --- 0.25108 0.25466 0.26105 0.26448 0.27326 Eigenvalues --- 0.27821 0.28994 0.29613 0.30669 0.31664 Eigenvalues --- 0.32261 0.32918 0.33356 0.33966 0.34430 Eigenvalues --- 0.34522 0.34546 0.34616 0.34885 0.35325 Eigenvalues --- 0.35366 0.35383 0.35461 0.35542 0.35618 Eigenvalues --- 0.35689 0.35819 0.35875 0.36153 0.36289 Eigenvalues --- 0.36885 0.40376 0.41761 0.42381 0.42592 Eigenvalues --- 0.43228 0.43922 0.44910 0.45445 0.45920 Eigenvalues --- 0.46615 0.46716 0.47056 0.47420 0.47472 Eigenvalues --- 0.48013 0.48337 0.48619 0.49850 0.51419 Eigenvalues --- 0.52204 0.53127 0.54392 0.55198 0.59489 Eigenvalues --- 0.62443 0.65021 1.22113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.60550689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35317449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 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D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.113336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975989 -1.370748 0.872263 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562485 6.340300 2.859829 1.361122 8 N 6.986774 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486359 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529671 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747997 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807087 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995553 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897776 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147639 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043940 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435857 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203548 3.373311 7.386087 4.187151 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849787 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475925 7.220499 34 H 6.981251 6.634797 8.246193 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112844 10.597623 11.862489 42 H 9.276992 8.868901 10.477782 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268854 4.181595 43 H 6.855972 5.696007 6.559569 8.254986 9.370026 44 H 7.140239 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716083 6.090209 9.581978 47 H 9.745261 8.545930 8.813008 10.686232 13.296654 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215260 10.154328 0.000000 46 H 8.520655 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232125 4.669340 11.549320 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679373353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3365 450. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000004107 -0.000002040 2 9 -0.000000193 -0.000002993 -0.000002010 3 9 0.000000311 0.000001956 -0.000002379 4 8 0.000000137 0.000001798 0.000000702 5 7 -0.000000164 -0.000001548 0.000002977 6 7 0.000000073 -0.000000219 -0.000001213 7 7 -0.000000248 0.000000204 0.000004389 8 7 -0.000000364 -0.000001582 0.000005024 9 7 0.000000285 0.000003336 0.000002314 10 6 0.000000061 0.000000042 -0.000000260 11 6 0.000000098 -0.000000478 -0.000002326 12 6 -0.000000214 -0.000001870 0.000001311 13 6 0.000000124 0.000000540 -0.000000825 14 6 0.000000293 0.000001466 -0.000003771 15 6 -0.000000110 -0.000001401 -0.000001809 16 6 -0.000000102 -0.000001018 -0.000001623 17 6 0.000000227 0.000002613 -0.000000637 18 6 0.000000068 -0.000001476 -0.000000865 19 6 0.000000061 -0.000000550 -0.000002260 20 6 0.000000267 0.000003087 -0.000001060 21 6 -0.000000399 -0.000002619 0.000003525 22 6 -0.000000266 -0.000003645 -0.000001323 23 6 0.000000197 0.000001492 -0.000001866 24 6 -0.000000025 -0.000000492 -0.000000219 25 6 -0.000000174 0.000000023 0.000005499 26 6 -0.000000423 -0.000001764 0.000000103 27 6 0.000000139 0.000001706 0.000000361 28 6 -0.000000134 -0.000000793 0.000001203 29 6 -0.000000073 0.000002676 0.000000596 30 6 0.000000082 0.000001487 0.000001084 31 6 0.000000256 0.000002491 0.000001769 32 1 -0.000000031 -0.000001733 -0.000003173 33 1 -0.000000255 -0.000001977 0.000001961 34 1 -0.000000324 -0.000003385 0.000000531 35 1 0.000000363 0.000002728 -0.000002979 36 1 0.000000341 0.000002089 -0.000004176 37 1 0.000000305 0.000001056 -0.000005266 38 1 0.000000071 0.000001923 0.000002157 39 1 0.000000355 0.000003827 0.000000065 40 1 -0.000000036 -0.000001806 -0.000002857 41 1 0.000000462 0.000004696 -0.000000831 42 1 -0.000000470 -0.000004046 0.000002648 43 1 -0.000000426 -0.000004954 -0.000001081 44 1 -0.000000172 0.000001212 0.000006760 45 1 -0.000000248 -0.000003416 -0.000000009 46 1 0.000000297 0.000002672 -0.000000223 47 1 -0.000000132 -0.000001685 0.000001162 48 1 0.000000412 0.000004437 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000036 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 2.73D-12 DEPred=-1.11D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00327 0.00508 0.00565 Eigenvalues --- 0.00731 0.01009 0.01344 0.01396 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02326 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04881 0.04999 0.05215 0.05466 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06733 0.07047 Eigenvalues --- 0.07659 0.08204 0.08671 0.09255 0.12771 Eigenvalues --- 0.14349 0.15254 0.15812 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16045 Eigenvalues --- 0.16048 0.16069 0.16097 0.16405 0.17321 Eigenvalues --- 0.17927 0.18874 0.19412 0.20987 0.22037 Eigenvalues --- 0.22463 0.22812 0.23160 0.23796 0.23816 Eigenvalues --- 0.24178 0.24503 0.24758 0.24886 0.24973 Eigenvalues --- 0.25106 0.25471 0.26104 0.26452 0.27321 Eigenvalues --- 0.27815 0.28998 0.29607 0.30666 0.31674 Eigenvalues --- 0.32254 0.32921 0.33348 0.33963 0.34429 Eigenvalues --- 0.34520 0.34546 0.34615 0.34884 0.35318 Eigenvalues --- 0.35369 0.35383 0.35462 0.35542 0.35620 Eigenvalues --- 0.35688 0.35817 0.35880 0.36155 0.36292 Eigenvalues --- 0.36886 0.40363 0.41726 0.42383 0.42542 Eigenvalues --- 0.43232 0.43964 0.44923 0.45445 0.45938 Eigenvalues --- 0.46635 0.46723 0.47050 0.47423 0.47465 Eigenvalues --- 0.48020 0.48310 0.48616 0.49831 0.51395 Eigenvalues --- 0.52203 0.53129 0.54383 0.55187 0.59503 Eigenvalues --- 0.62426 0.65051 1.22068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.82813806D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35523617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.006993D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707192 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784169 1.870327 2.347763 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189262 4.403717 -0.904961 45 1 0 5.064148 -0.542771 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340673 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835088 4.799753 2.196674 9 N 9.349131 12.933760 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486357 7.792302 27 C 4.985254 8.162598 11.110696 5.013458 7.062875 28 C 6.062620 10.025125 13.530507 7.443751 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765718 8.563968 10.370422 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993183 5.760225 4.855195 2.130671 43 H 2.443859 6.819028 11.099270 6.059640 6.589885 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917484 7.887808 46 H 4.928049 7.580806 10.212504 4.182411 6.530086 47 H 6.755821 10.860543 14.509652 8.450485 9.722040 48 H 7.127429 10.038850 12.483710 6.421641 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835922 5.722693 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222035 8.044969 10.217631 3.514481 7.023153 30 C 5.079138 8.970449 11.070266 2.592838 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831008 11.546994 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264600 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244678 9.945067 5.638848 7.038270 46 H 2.461207 6.384407 8.546423 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497563 8.886341 48 H 4.853919 8.325642 10.558217 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283691 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925433 4.114315 4.741019 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623734 2.482314 9.483277 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759333 10.793262 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412961 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951297 5.120880 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657663 8.147963 5.913763 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043941 47 H 11.248156 11.131649 4.647484 12.615482 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803430 1.404076 8.288679 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714137 5.933336 5.295420 7.529869 38 H 3.739829 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582141 8.530580 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807314 5.253717 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865908 4.051424 8.926237 2.148217 7.687789 47 H 10.908154 5.048811 13.172237 3.409708 11.036665 48 H 10.015837 5.899597 11.226527 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238247 6.895621 6.475925 7.220498 34 H 6.981248 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590610 6.620108 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741983 7.057264 9.649948 8.147044 9.392512 40 H 11.161263 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276989 8.868901 10.477779 10.117383 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765276 10.700646 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118492 45 H 4.579955 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575168 4.868594 6.223845 3.671577 47 H 2.674520 8.946510 7.720999 9.032521 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819069 7.355565 9.204815 11.167888 46 H 5.409834 4.671599 4.716086 6.090210 9.581979 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740745 6.969864 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171468 2.215260 10.154323 0.000000 46 H 8.520656 8.399925 4.799603 8.141211 4.297877 47 H 13.147743 11.232121 4.669340 11.549316 2.454356 48 H 10.575813 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679863528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1381 242. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000004120 -0.000002058 2 9 -0.000000178 -0.000003005 -0.000002013 3 9 0.000000252 0.000001945 -0.000002388 4 8 0.000000133 0.000001844 0.000000704 5 7 -0.000000284 -0.000001559 0.000003058 6 7 -0.000000054 -0.000000269 -0.000001272 7 7 -0.000000132 0.000000172 0.000004337 8 7 -0.000000343 -0.000001667 0.000005077 9 7 0.000000198 0.000003300 0.000002355 10 6 -0.000000004 0.000000033 -0.000000267 11 6 0.000000063 -0.000000491 -0.000002324 12 6 -0.000000221 -0.000001879 0.000001297 13 6 0.000000055 0.000000550 -0.000000863 14 6 0.000000273 0.000001467 -0.000003779 15 6 -0.000000044 -0.000001347 -0.000001833 16 6 0.000000020 -0.000000969 -0.000001701 17 6 0.000000262 0.000002591 -0.000000540 18 6 -0.000000131 -0.000001505 -0.000000825 19 6 0.000000045 -0.000000567 -0.000002207 20 6 0.000000338 0.000003105 -0.000001076 21 6 -0.000000375 -0.000002586 0.000003483 22 6 -0.000000298 -0.000003654 -0.000001167 23 6 0.000000199 0.000001499 -0.000001894 24 6 -0.000000033 -0.000000498 -0.000000194 25 6 -0.000000226 0.000000051 0.000005525 26 6 -0.000000049 -0.000001689 0.000000238 27 6 0.000000200 0.000001736 0.000000010 28 6 -0.000000067 -0.000000719 0.000000705 29 6 0.000000366 0.000002723 0.000000838 30 6 0.000000146 0.000001489 0.000001118 31 6 -0.000000102 0.000002432 0.000001925 32 1 -0.000000024 -0.000001735 -0.000003176 33 1 -0.000000258 -0.000001967 0.000001957 34 1 -0.000000317 -0.000003363 0.000000512 35 1 0.000000359 0.000002724 -0.000002972 36 1 0.000000362 0.000002088 -0.000004172 37 1 0.000000306 0.000001053 -0.000005266 38 1 0.000000091 0.000001914 0.000002154 39 1 0.000000328 0.000003817 0.000000078 40 1 -0.000000050 -0.000001812 -0.000002846 41 1 0.000000446 0.000004696 -0.000000843 42 1 -0.000000454 -0.000004011 0.000002617 43 1 -0.000000380 -0.000004953 -0.000001054 44 1 -0.000000167 0.000001204 0.000006754 45 1 -0.000000311 -0.000003447 0.000000056 46 1 0.000000219 0.000002667 -0.000000217 47 1 -0.000000239 -0.000001714 0.000001162 48 1 0.000000338 0.000004426 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000027 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 Trust test= 0.00D+00 RLast= 6.63D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00224 0.00328 0.00508 0.00565 Eigenvalues --- 0.00731 0.01009 0.01345 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03720 0.03900 Eigenvalues --- 0.04880 0.04999 0.05212 0.05467 0.05628 Eigenvalues --- 0.05671 0.05891 0.06609 0.06729 0.07050 Eigenvalues --- 0.07661 0.08203 0.08670 0.09257 0.12767 Eigenvalues --- 0.14343 0.15256 0.15811 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16043 Eigenvalues --- 0.16046 0.16067 0.16099 0.16404 0.17318 Eigenvalues --- 0.17923 0.18873 0.19411 0.20979 0.22037 Eigenvalues --- 0.22460 0.22811 0.23160 0.23795 0.23815 Eigenvalues --- 0.24174 0.24502 0.24758 0.24888 0.24974 Eigenvalues --- 0.25104 0.25473 0.26106 0.26451 0.27318 Eigenvalues --- 0.27817 0.29000 0.29608 0.30667 0.31680 Eigenvalues --- 0.32244 0.32919 0.33344 0.33958 0.34429 Eigenvalues --- 0.34520 0.34546 0.34616 0.34883 0.35311 Eigenvalues --- 0.35368 0.35382 0.35460 0.35542 0.35620 Eigenvalues --- 0.35686 0.35815 0.35879 0.36155 0.36290 Eigenvalues --- 0.36877 0.40374 0.41732 0.42383 0.42581 Eigenvalues --- 0.43250 0.43773 0.44910 0.45447 0.45949 Eigenvalues --- 0.46647 0.46740 0.47103 0.47412 0.47469 Eigenvalues --- 0.48003 0.48317 0.48617 0.49830 0.51391 Eigenvalues --- 0.52205 0.53130 0.54383 0.55187 0.59495 Eigenvalues --- 0.62439 0.64996 1.22069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.21139611D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36639731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.843233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794534 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400446 2.371652 1.469801 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618147 -0.172206 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127334 0.707191 29 6 0 5.359252 -0.116862 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965572 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169055 42 1 0 -3.784170 1.870328 2.347761 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064150 -0.542778 2.339073 46 1 0 3.254120 -0.529257 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562485 6.340300 2.859829 1.361122 8 N 6.986774 4.557882 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619383 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432085 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931855 5.058497 6.174875 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792304 27 C 4.985254 8.162596 11.110696 5.013457 7.062873 28 C 6.062620 10.025125 13.530508 7.443752 8.886003 29 C 6.297770 9.529671 12.338190 6.196079 8.251317 30 C 6.763654 10.391964 13.503880 7.326110 9.099923 31 C 8.182347 11.784566 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417912 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760224 4.855195 2.130671 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887812 46 H 4.928049 7.580805 10.212503 4.182408 6.530082 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151691 13.295650 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484112 3.630269 4.466477 12.256879 2.548566 18 C 1.377987 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984251 9.107201 4.835921 5.722692 28 C 4.879112 8.940683 10.899380 3.515398 7.935418 29 C 4.222036 8.044966 10.217628 3.514480 7.023152 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126218 4.719977 41 H 7.550325 5.200331 5.515135 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384401 8.546419 5.654464 5.008882 47 H 5.844826 9.812650 11.704493 3.497562 8.886343 48 H 4.853919 8.325637 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326701 8.411080 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548936 6.333402 4.472188 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741017 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524191 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201399 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620370 7.162572 3.951298 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147962 5.913764 5.172894 45 H 9.206974 9.459185 2.733605 10.582726 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261133 27 C 8.383473 3.777860 9.803429 1.404076 8.288675 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578551 4.954243 11.045009 2.426765 9.313701 30 C 10.390702 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608724 13.464015 4.230153 11.363386 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203547 3.373312 7.386087 4.187151 40 H 4.582142 8.530579 2.162912 10.014827 5.867919 41 H 5.564913 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865904 4.051424 8.926237 2.148217 7.687784 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015833 5.899597 11.226527 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238245 6.895622 6.475924 7.220498 34 H 6.981251 6.634796 8.246192 7.954534 8.686309 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739828 7.524401 8.674141 37 H 6.527783 5.374374 7.590609 6.620109 7.638411 38 H 6.928007 5.496705 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312499 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112844 10.597623 11.862490 42 H 9.276992 8.868900 10.477781 10.117382 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765272 10.700648 9.688527 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484945 42 H 12.187946 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593652 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254986 9.370026 44 H 7.140238 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355567 9.204818 11.167888 46 H 5.409836 4.671602 4.716082 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740746 6.969867 6.781616 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215260 10.154328 0.000000 46 H 8.520655 8.399922 4.799604 8.141205 4.297877 47 H 13.147744 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630538 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679979170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004111 -0.000002031 2 9 -0.000000195 -0.000003001 -0.000001989 3 9 0.000000262 0.000001948 -0.000002386 4 8 0.000000130 0.000001805 0.000000700 5 7 -0.000000265 -0.000001560 0.000003069 6 7 0.000000037 -0.000000229 -0.000001239 7 7 -0.000000168 0.000000169 0.000004358 8 7 -0.000000338 -0.000001639 0.000005060 9 7 0.000000137 0.000003295 0.000002384 10 6 0.000000004 0.000000037 -0.000000269 11 6 0.000000047 -0.000000482 -0.000002344 12 6 -0.000000213 -0.000001861 0.000001306 13 6 0.000000079 0.000000548 -0.000000881 14 6 0.000000284 0.000001471 -0.000003773 15 6 -0.000000024 -0.000001378 -0.000001829 16 6 0.000000000 -0.000000977 -0.000001697 17 6 0.000000262 0.000002595 -0.000000545 18 6 -0.000000112 -0.000001512 -0.000000866 19 6 0.000000033 -0.000000569 -0.000002210 20 6 0.000000327 0.000003102 -0.000001074 21 6 -0.000000358 -0.000002592 0.000003465 22 6 -0.000000280 -0.000003652 -0.000001226 23 6 0.000000212 0.000001501 -0.000001890 24 6 -0.000000054 -0.000000504 -0.000000178 25 6 -0.000000242 0.000000068 0.000005515 26 6 -0.000000152 -0.000001717 0.000000248 27 6 0.000000119 0.000001722 0.000000092 28 6 -0.000000114 -0.000000756 0.000000904 29 6 0.000000177 0.000002707 0.000000727 30 6 0.000000021 0.000001464 0.000001184 31 6 0.000000346 0.000002520 0.000001718 32 1 -0.000000024 -0.000001736 -0.000003173 33 1 -0.000000250 -0.000001974 0.000001962 34 1 -0.000000318 -0.000003373 0.000000519 35 1 0.000000361 0.000002726 -0.000002974 36 1 0.000000352 0.000002088 -0.000004173 37 1 0.000000307 0.000001052 -0.000005265 38 1 0.000000077 0.000001915 0.000002160 39 1 0.000000333 0.000003822 0.000000067 40 1 -0.000000047 -0.000001810 -0.000002851 41 1 0.000000448 0.000004695 -0.000000837 42 1 -0.000000460 -0.000004029 0.000002627 43 1 -0.000000397 -0.000004951 -0.000001071 44 1 -0.000000166 0.000001208 0.000006756 45 1 -0.000000309 -0.000003435 0.000000027 46 1 0.000000241 0.000002662 -0.000000204 47 1 -0.000000189 -0.000001701 0.000001185 48 1 0.000000356 0.000004429 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000013 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 Trust test= 0.00D+00 RLast= 6.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00224 0.00326 0.00508 0.00564 Eigenvalues --- 0.00732 0.01009 0.01346 0.01396 0.01527 Eigenvalues --- 0.01644 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02325 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04882 0.04999 0.05219 0.05466 0.05628 Eigenvalues --- 0.05671 0.05892 0.06615 0.06734 0.07047 Eigenvalues --- 0.07662 0.08205 0.08671 0.09256 0.12768 Eigenvalues --- 0.14342 0.15256 0.15812 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16045 Eigenvalues --- 0.16047 0.16067 0.16099 0.16406 0.17318 Eigenvalues --- 0.17925 0.18878 0.19413 0.20984 0.22037 Eigenvalues --- 0.22460 0.22817 0.23160 0.23794 0.23817 Eigenvalues --- 0.24176 0.24504 0.24757 0.24888 0.24973 Eigenvalues --- 0.25103 0.25472 0.26107 0.26451 0.27320 Eigenvalues --- 0.27818 0.29001 0.29604 0.30665 0.31685 Eigenvalues --- 0.32241 0.32916 0.33349 0.33962 0.34427 Eigenvalues --- 0.34521 0.34546 0.34616 0.34883 0.35311 Eigenvalues --- 0.35368 0.35382 0.35461 0.35542 0.35618 Eigenvalues --- 0.35685 0.35814 0.35879 0.36157 0.36295 Eigenvalues --- 0.36877 0.40382 0.41758 0.42383 0.42562 Eigenvalues --- 0.43243 0.43848 0.44912 0.45445 0.45944 Eigenvalues --- 0.46644 0.46730 0.47085 0.47414 0.47471 Eigenvalues --- 0.48007 0.48313 0.48609 0.49834 0.51400 Eigenvalues --- 0.52206 0.53129 0.54387 0.55185 0.59488 Eigenvalues --- 0.62433 0.65011 1.22101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.06079099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36088888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 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2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.610211D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992664 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794534 0.586769 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870326 2.347762 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189262 4.403717 -0.904962 45 1 0 5.064148 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242931 -0.013654 1.340672 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486357 7.792302 27 C 4.985254 8.162598 11.110696 5.013457 7.062875 28 C 6.062620 10.025125 13.530507 7.443751 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338707 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760224 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884373 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887809 46 H 4.928049 7.580806 10.212503 4.182410 6.530085 47 H 6.755821 10.860543 14.509652 8.450485 9.722040 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256879 2.548566 18 C 1.377987 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515399 7.935417 29 C 4.222036 8.044968 10.217630 3.514481 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242481 3.558758 4.831007 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200332 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244678 9.945068 5.638848 7.038271 46 H 2.461208 6.384406 8.546422 5.654465 5.008883 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951297 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657663 8.147962 5.913763 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470491 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615482 12.512230 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261131 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113501 4.392485 12.197025 2.426404 10.192423 29 C 9.578552 4.954243 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714137 5.933336 5.295420 7.529869 38 H 3.739829 5.586818 5.063216 5.681225 3.226183 39 H 4.610774 7.203547 3.373312 7.386086 4.187153 40 H 4.582140 8.530580 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474311 46 H 7.865908 4.051424 8.926237 2.148217 7.687788 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015836 5.899597 11.226527 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238247 6.895621 6.475925 7.220498 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590610 6.620108 7.638411 38 H 6.928006 5.496707 7.831925 6.593303 7.692803 39 H 8.741983 7.057264 9.649948 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112842 10.597623 11.862488 42 H 9.276990 8.868901 10.477779 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700646 9.688530 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012949 5.811266 6.567304 6.204106 5.484943 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819068 7.355565 9.204815 11.167888 46 H 5.409835 4.671599 4.716085 6.090210 9.581979 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740745 6.969865 6.781618 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171470 2.215261 10.154324 0.000000 46 H 8.520655 8.399925 4.799604 8.141210 4.297877 47 H 13.147742 11.232122 4.669340 11.549316 2.454356 48 H 10.575812 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680012971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 878. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004128 -0.000001968 2 9 -0.000000175 -0.000003017 -0.000001953 3 9 0.000000233 0.000001941 -0.000002389 4 8 0.000000137 0.000001846 0.000000715 5 7 -0.000000340 -0.000001570 0.000003111 6 7 0.000000033 -0.000000244 -0.000001249 7 7 -0.000000090 0.000000138 0.000004326 8 7 -0.000000332 -0.000001689 0.000005099 9 7 0.000000076 0.000003271 0.000002414 10 6 -0.000000035 0.000000038 -0.000000290 11 6 -0.000000022 -0.000000491 -0.000002371 12 6 -0.000000236 -0.000001844 0.000001288 13 6 0.000000046 0.000000556 -0.000000919 14 6 0.000000277 0.000001467 -0.000003785 15 6 0.000000076 -0.000001332 -0.000001876 16 6 0.000000065 -0.000000941 -0.000001773 17 6 0.000000271 0.000002581 -0.000000492 18 6 -0.000000354 -0.000001544 -0.000000916 19 6 0.000000009 -0.000000586 -0.000002170 20 6 0.000000376 0.000003113 -0.000001066 21 6 -0.000000331 -0.000002589 0.000003447 22 6 -0.000000279 -0.000003656 -0.000001128 23 6 0.000000220 0.000001513 -0.000001938 24 6 -0.000000071 -0.000000512 -0.000000126 25 6 -0.000000278 0.000000090 0.000005526 26 6 0.000000156 -0.000001664 0.000000323 27 6 0.000000173 0.000001757 -0.000000172 28 6 -0.000000043 -0.000000703 0.000000463 29 6 0.000000575 0.000002767 0.000000931 30 6 0.000000061 0.000001462 0.000001231 31 6 -0.000000019 0.000002451 0.000001872 32 1 -0.000000027 -0.000001743 -0.000003157 33 1 -0.000000239 -0.000001971 0.000001959 34 1 -0.000000314 -0.000003372 0.000000522 35 1 0.000000360 0.000002726 -0.000002967 36 1 0.000000365 0.000002089 -0.000004166 37 1 0.000000309 0.000001051 -0.000005260 38 1 0.000000092 0.000001901 0.000002156 39 1 0.000000309 0.000003812 0.000000085 40 1 -0.000000056 -0.000001815 -0.000002841 41 1 0.000000440 0.000004693 -0.000000836 42 1 -0.000000451 -0.000004003 0.000002606 43 1 -0.000000371 -0.000004951 -0.000001049 44 1 -0.000000160 0.000001206 0.000006749 45 1 -0.000000354 -0.000003456 0.000000070 46 1 0.000000187 0.000002657 -0.000000198 47 1 -0.000000283 -0.000001723 0.000001175 48 1 0.000000298 0.000004418 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000047 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 Trust test= 0.00D+00 RLast= 5.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00223 0.00327 0.00507 0.00563 Eigenvalues --- 0.00733 0.01009 0.01346 0.01398 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02325 Eigenvalues --- 0.02426 0.02474 0.02838 0.03714 0.03900 Eigenvalues --- 0.04881 0.04998 0.05214 0.05466 0.05628 Eigenvalues --- 0.05671 0.05892 0.06610 0.06734 0.07047 Eigenvalues --- 0.07661 0.08201 0.08668 0.09256 0.12762 Eigenvalues --- 0.14335 0.15255 0.15808 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16043 Eigenvalues --- 0.16047 0.16063 0.16112 0.16405 0.17315 Eigenvalues --- 0.17923 0.18878 0.19415 0.20981 0.22037 Eigenvalues --- 0.22458 0.22828 0.23162 0.23787 0.23816 Eigenvalues --- 0.24175 0.24503 0.24750 0.24885 0.24972 Eigenvalues --- 0.25103 0.25470 0.26108 0.26450 0.27320 Eigenvalues --- 0.27834 0.29007 0.29607 0.30666 0.31681 Eigenvalues --- 0.32243 0.32913 0.33361 0.33962 0.34426 Eigenvalues --- 0.34523 0.34545 0.34616 0.34883 0.35310 Eigenvalues --- 0.35365 0.35380 0.35460 0.35542 0.35616 Eigenvalues --- 0.35685 0.35814 0.35873 0.36154 0.36292 Eigenvalues --- 0.36874 0.40398 0.41797 0.42381 0.42590 Eigenvalues --- 0.43260 0.43799 0.44901 0.45447 0.45946 Eigenvalues --- 0.46647 0.46739 0.47130 0.47410 0.47476 Eigenvalues --- 0.47996 0.48348 0.48611 0.49842 0.51419 Eigenvalues --- 0.52197 0.53127 0.54395 0.55198 0.59468 Eigenvalues --- 0.62445 0.64982 1.22158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.29915412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37439393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 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-3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.324969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455627 2.590384 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947795 -0.992670 -1.521986 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257177 1.996788 0.867202 6 7 0 1.600883 -1.023176 0.196059 7 7 0 -2.030862 2.790811 -0.214908 8 7 0 -3.938695 3.410096 0.846403 9 7 0 8.794534 0.586767 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250648 12 6 0 -1.428441 0.829437 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970275 15 6 0 0.517466 -1.308911 0.858057 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162857 -1.786855 18 6 0 2.690351 -0.894903 1.029997 19 6 0 -5.271853 -1.035242 0.121277 20 6 0 -4.765942 -0.361749 -2.155280 21 6 0 -3.400447 2.371654 1.469800 22 6 0 2.418390 -1.093078 2.364942 23 6 0 -5.660447 -0.795988 -1.188872 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068675 3.618148 -0.172209 26 6 0 5.138372 -0.425977 1.262436 27 6 0 4.132246 -0.415472 -0.932902 28 6 0 6.369738 -0.127346 0.707189 29 6 0 5.359249 -0.116850 -1.500657 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335793 -1.260865 32 1 0 -1.480742 -1.969848 1.007720 33 1 0 -0.388573 1.150086 1.200262 34 1 0 -1.755649 0.368901 2.023098 35 1 0 -0.120342 -1.965573 -1.733709 36 1 0 -1.752280 -2.572956 -1.399081 37 1 0 -0.343099 -3.381672 -0.694401 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975990 -1.370749 0.872262 41 1 0 -5.105989 -0.185771 -3.169057 42 1 0 -3.784171 1.870332 2.347761 43 1 0 3.092613 -1.056651 3.208757 44 1 0 -3.189263 4.403716 -0.904968 45 1 0 5.064156 -0.542801 2.339070 46 1 0 3.254114 -0.529236 -1.559046 47 1 0 7.242938 -0.013683 1.340668 48 1 0 5.451391 0.004633 -2.574813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805431 4.562485 6.340300 2.859829 1.361122 8 N 6.986776 4.557884 5.835091 4.799754 2.196674 9 N 9.349130 12.933759 15.822808 9.619382 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372018 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342601 5.732924 19 C 6.533213 2.340368 2.347532 4.869817 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764662 3.432087 5.731766 4.208779 1.345629 22 C 1.710343 6.015024 10.141189 5.030174 5.800985 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174380 6.776872 25 C 6.931856 5.058498 6.174877 4.064825 2.089907 26 C 4.687709 8.734153 12.415699 6.486362 7.792313 27 C 4.985254 8.162596 11.110693 5.013451 7.062868 28 C 6.062621 10.025129 13.530509 7.443754 8.886012 29 C 6.297771 9.529670 12.338187 6.196075 8.251313 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899673 2.520366 5.199144 36 H 4.846318 3.914399 5.431923 3.124689 5.125770 37 H 3.964987 4.650939 7.072075 3.841345 5.918626 38 H 5.097643 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954293 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993189 5.760229 4.855196 2.130670 43 H 2.443860 6.819030 11.099271 6.059640 6.589888 44 H 7.884374 6.061358 6.605168 4.668718 3.130922 45 H 4.404922 8.662807 12.625257 6.917492 7.887828 46 H 4.928049 7.580801 10.212497 4.182398 6.530069 47 H 6.755821 10.860548 14.509656 8.450491 9.722055 48 H 7.127429 10.038846 12.483704 6.421632 8.673994 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134776 11.886605 1.529507 14 C 2.976543 5.407493 6.876428 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254448 12.994398 2.566520 17 C 5.484111 3.630268 4.466480 12.256877 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697248 14.280863 3.858740 20 C 6.819292 4.602645 4.890935 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512927 22 C 2.318892 6.444848 7.937070 7.764893 4.747997 23 C 7.395713 5.194961 4.979750 14.531265 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995510 9.863148 4.835584 6.807090 27 C 2.837544 6.984244 9.107195 4.835921 5.722689 28 C 4.879112 8.940692 10.899388 3.515398 7.935421 29 C 4.222036 8.044960 10.217623 3.514480 7.023150 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945839 5.917040 10.938224 2.137560 33 H 3.112785 2.718786 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080580 9.273049 2.816442 36 H 4.023679 5.499988 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123124 9.902049 1.933723 39 H 5.242481 3.558756 4.831008 11.546991 2.716234 40 H 7.614924 5.836485 5.196894 15.126218 4.719977 41 H 7.550323 5.200331 5.515138 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897777 43 H 3.361954 7.264602 8.658628 7.724108 5.755687 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244698 9.945088 5.638847 7.038279 46 H 2.461208 6.384386 8.546405 5.654464 5.008875 47 H 5.844826 9.812663 11.704507 3.497561 8.886347 48 H 4.853919 8.325626 10.558201 3.495618 7.400940 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406136 5.982989 5.410253 22 C 3.907405 4.485449 6.150404 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687957 8.310177 6.611820 4.721850 27 C 5.227209 6.046802 7.132299 5.283694 4.131877 28 C 7.355722 7.865983 9.434871 7.672174 5.972264 29 C 6.590918 7.326699 8.411077 6.556642 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941457 2.866094 3.708911 6.203342 5.552556 43 H 4.942701 5.337202 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337518 6.752528 8.532482 6.954339 4.842800 46 H 4.582425 5.548927 6.333395 4.472192 3.733568 47 H 8.292701 8.715871 10.397192 8.668037 6.866040 48 H 7.061069 7.838648 8.701076 6.855002 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402409 4.126871 6.925435 4.114318 4.741020 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463873 9.287802 9.147638 25 C 4.567564 4.128006 7.414804 5.156953 4.759502 26 C 9.124062 9.107346 2.503343 10.490293 10.477612 27 C 8.196840 7.623729 2.482315 9.483274 8.981918 28 C 10.336201 10.121195 3.772431 11.691630 11.500089 29 C 9.524189 8.803316 3.759334 10.793260 10.149286 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700101 5.457682 5.718974 34 H 2.952150 4.199187 4.727618 4.237007 5.201399 35 H 4.537547 3.777307 4.084653 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554957 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308341 4.620373 7.162574 3.951302 5.120882 43 H 7.562883 8.271687 2.221480 8.916125 9.540057 44 H 5.448912 4.657663 8.147963 5.913765 5.172896 45 H 9.206979 9.459189 2.733606 10.582731 10.810310 46 H 7.470486 6.707297 2.674824 8.704691 8.043933 47 H 11.248160 11.131653 4.647485 12.615486 12.512234 48 H 9.895991 8.927104 4.628948 11.105773 10.232504 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712759 8.830939 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664247 5.218762 8.242294 0.000000 26 C 8.987835 3.009792 11.079726 1.404609 9.261144 27 C 8.383467 3.777861 9.803426 1.404076 8.288668 28 C 10.113510 4.392486 12.197027 2.426404 10.192434 29 C 9.578546 4.954244 11.045006 2.426765 9.313694 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769427 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777209 6.106376 4.773157 3.893322 34 H 2.650004 4.435859 5.188561 6.038417 4.135338 35 H 6.311347 4.899525 5.688370 4.867000 6.504529 36 H 5.949463 5.809681 4.298323 6.363784 6.447316 37 H 6.865269 4.714135 5.933335 5.295418 7.529870 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610775 7.203547 3.373311 7.386086 4.187151 40 H 4.582145 8.530581 2.162913 10.014828 5.867920 41 H 5.564916 9.384276 2.144977 9.807313 5.253717 42 H 1.081380 6.874144 4.810140 8.374909 3.149133 43 H 7.545667 1.080707 9.799141 2.937994 8.440744 44 H 3.132634 8.506047 5.764050 8.849787 1.081015 45 H 8.994398 2.702508 11.292812 2.164357 9.474332 46 H 7.865892 4.051424 8.926231 2.148217 7.687768 47 H 10.908169 5.048811 13.172241 3.409707 11.036683 48 H 10.015824 5.899597 11.226521 3.410439 9.561460 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747605 5.238241 6.895630 6.475921 7.220501 34 H 6.981259 6.634794 8.246199 7.954532 8.686312 35 H 6.245103 4.596586 7.173436 5.787746 6.985436 36 H 7.692482 6.284879 8.739825 7.524402 8.674141 37 H 6.527777 5.374378 7.590604 6.620113 7.638409 38 H 6.928013 5.496699 7.831931 6.593296 7.692802 39 H 8.741986 7.057259 9.649951 8.147039 9.392511 40 H 11.161267 10.312498 12.409282 11.648633 12.641716 41 H 11.164353 9.507794 12.112844 10.597619 11.862487 42 H 9.277001 8.868896 10.477789 10.117378 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867780 8.765264 10.700657 9.688520 10.625081 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012947 5.811267 6.567304 6.204105 5.484943 42 H 12.187948 4.674236 3.655898 2.544524 6.692997 43 H 6.607646 5.156944 4.585019 5.190726 5.964661 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829688 5.821942 6.887727 6.744688 46 H 4.593652 5.575170 4.868581 6.223837 3.671583 47 H 2.674519 8.946509 7.721013 9.032533 8.214594 48 H 2.673212 8.049074 7.047584 8.556571 5.969370 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157127 6.977054 4.550297 5.268855 4.181599 43 H 6.855971 5.696006 6.559569 8.254986 9.370028 44 H 7.140239 8.291999 3.748074 4.555454 6.653483 45 H 8.034868 6.819058 7.355577 9.204822 11.167893 46 H 5.409840 4.671611 4.716068 6.090200 9.581974 47 H 9.745258 8.545924 8.813015 10.686234 13.296657 48 H 7.740749 6.969873 6.781606 8.171280 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464734 4.165596 9.284412 0.000000 45 H 11.571464 9.171487 2.215260 10.154346 0.000000 46 H 8.520647 8.399912 4.799604 8.141188 4.297877 47 H 13.147746 11.232136 4.669340 11.549334 2.454356 48 H 10.575805 10.630530 6.335601 9.838760 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678513251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3324 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004109 -0.000002112 2 9 -0.000000198 -0.000002989 -0.000002013 3 9 0.000000283 0.000001951 -0.000002383 4 8 0.000000135 0.000001813 0.000000691 5 7 -0.000000217 -0.000001555 0.000003018 6 7 0.000000053 -0.000000241 -0.000001189 7 7 -0.000000199 0.000000206 0.000004349 8 7 -0.000000384 -0.000001601 0.000005022 9 7 0.000000309 0.000003345 0.000002299 10 6 0.000000034 0.000000009 -0.000000239 11 6 0.000000077 -0.000000452 -0.000002314 12 6 -0.000000196 -0.000001889 0.000001309 13 6 0.000000125 0.000000557 -0.000000824 14 6 0.000000295 0.000001467 -0.000003758 15 6 -0.000000158 -0.000001412 -0.000001802 16 6 -0.000000083 -0.000001008 -0.000001644 17 6 0.000000252 0.000002609 -0.000000605 18 6 0.000000109 -0.000001467 -0.000000853 19 6 0.000000045 -0.000000554 -0.000002251 20 6 0.000000259 0.000003087 -0.000001077 21 6 -0.000000367 -0.000002599 0.000003511 22 6 -0.000000255 -0.000003645 -0.000001298 23 6 0.000000230 0.000001495 -0.000001840 24 6 -0.000000017 -0.000000489 -0.000000209 25 6 -0.000000184 0.000000028 0.000005527 26 6 -0.000000390 -0.000001760 0.000000168 27 6 0.000000113 0.000001700 0.000000309 28 6 -0.000000150 -0.000000777 0.000001134 29 6 -0.000000035 0.000002669 0.000000622 30 6 0.000000109 0.000001496 0.000001085 31 6 0.000000246 0.000002483 0.000001773 32 1 -0.000000019 -0.000001725 -0.000003187 33 1 -0.000000268 -0.000001972 0.000001957 34 1 -0.000000318 -0.000003375 0.000000518 35 1 0.000000362 0.000002725 -0.000002983 36 1 0.000000343 0.000002084 -0.000004179 37 1 0.000000306 0.000001054 -0.000005270 38 1 0.000000069 0.000001918 0.000002163 39 1 0.000000351 0.000003830 0.000000050 40 1 -0.000000032 -0.000001804 -0.000002862 41 1 0.000000455 0.000004697 -0.000000838 42 1 -0.000000471 -0.000004051 0.000002649 43 1 -0.000000416 -0.000004949 -0.000001094 44 1 -0.000000170 0.000001206 0.000006760 45 1 -0.000000276 -0.000003418 -0.000000014 46 1 0.000000288 0.000002669 -0.000000205 47 1 -0.000000142 -0.000001692 0.000001202 48 1 0.000000376 0.000004434 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000037 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -1.73D-11 DEPred=-1.32D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00325 0.00507 0.00565 Eigenvalues --- 0.00734 0.01009 0.01347 0.01396 0.01527 Eigenvalues --- 0.01643 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02325 Eigenvalues --- 0.02426 0.02474 0.02838 0.03722 0.03899 Eigenvalues --- 0.04880 0.04999 0.05219 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06617 0.06735 0.07052 Eigenvalues --- 0.07664 0.08202 0.08672 0.09257 0.12770 Eigenvalues --- 0.14349 0.15251 0.15808 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16044 Eigenvalues --- 0.16046 0.16064 0.16107 0.16407 0.17316 Eigenvalues --- 0.17925 0.18877 0.19414 0.20988 0.22035 Eigenvalues --- 0.22460 0.22823 0.23163 0.23794 0.23816 Eigenvalues --- 0.24174 0.24503 0.24756 0.24884 0.24973 Eigenvalues --- 0.25106 0.25472 0.26106 0.26452 0.27319 Eigenvalues --- 0.27818 0.29002 0.29607 0.30666 0.31673 Eigenvalues --- 0.32253 0.32909 0.33355 0.33962 0.34426 Eigenvalues --- 0.34522 0.34545 0.34615 0.34882 0.35307 Eigenvalues --- 0.35367 0.35382 0.35463 0.35542 0.35613 Eigenvalues --- 0.35683 0.35812 0.35877 0.36158 0.36294 Eigenvalues --- 0.36884 0.40369 0.41757 0.42382 0.42573 Eigenvalues --- 0.43246 0.43976 0.44906 0.45446 0.45946 Eigenvalues --- 0.46631 0.46725 0.47091 0.47419 0.47471 Eigenvalues --- 0.48008 0.48323 0.48625 0.49806 0.51416 Eigenvalues --- 0.52201 0.53130 0.54382 0.55187 0.59476 Eigenvalues --- 0.62425 0.64990 1.22096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.60662736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36242219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.328235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590381 2 9 0 -3.561667 -1.047578 1.718910 3 9 0 -6.947796 -0.992662 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257174 1.996786 0.867205 6 7 0 1.600883 -1.023179 0.196056 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410091 0.846409 9 7 0 8.794534 0.586770 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500841 0.250645 12 6 0 -1.428438 0.829434 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308915 0.858054 16 6 0 -3.939335 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035237 0.121278 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400445 2.371650 1.469804 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660448 -0.795983 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618147 -0.172203 26 6 0 5.138367 -0.425959 1.262438 27 6 0 4.132250 -0.415490 -0.932904 28 6 0 6.369733 -0.127328 0.707192 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491202 0.029708 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023099 35 1 0 -0.120342 -1.965572 -1.733713 36 1 0 -1.752281 -2.572955 -1.399086 37 1 0 -0.343101 -3.381673 -0.694408 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975991 -1.370742 0.872264 41 1 0 -5.105990 -0.185767 -3.169057 42 1 0 -3.784169 1.870325 2.347763 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189263 4.403716 -0.904960 45 1 0 5.064147 -0.542767 2.339073 46 1 0 3.254121 -0.529267 -1.559050 47 1 0 7.242930 -0.013649 1.340673 48 1 0 5.451398 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719663 3.123538 4.945223 7 N 5.805430 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557875 5.835085 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315827 16 C 5.210509 1.356998 3.592781 3.735890 3.312957 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342600 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432079 5.731761 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776869 25 C 6.931855 5.058492 6.174873 4.064825 2.089907 26 C 4.687709 8.734149 12.415696 6.486356 7.792300 27 C 4.985254 8.162598 11.110696 5.013458 7.062875 28 C 6.062620 10.025125 13.530507 7.443749 8.886000 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099923 31 C 8.182347 11.784567 14.765717 8.563967 10.370421 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442598 4.960447 6.899675 2.520366 5.199144 36 H 4.846318 3.914403 5.431925 3.124688 5.125770 37 H 3.964988 4.650943 7.072076 3.841345 5.918626 38 H 5.097643 4.559320 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878972 40 H 6.954292 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993179 5.760224 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589885 44 H 7.884373 6.061352 6.605164 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917482 7.887806 46 H 4.928049 7.580807 10.212504 4.182412 6.530087 47 H 6.755821 10.860542 14.509651 8.450483 9.722037 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134772 11.886605 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878727 2.539524 16 C 5.548921 4.139328 4.254441 12.994398 2.566520 17 C 5.484111 3.630270 4.466478 12.256878 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025505 4.697241 14.280864 3.858740 20 C 6.819292 4.602646 4.890932 13.600079 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512925 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979744 14.531266 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995496 9.863134 4.835585 6.807084 27 C 2.837544 6.984255 9.107204 4.835921 5.722693 28 C 4.879112 8.940679 10.899376 3.515398 7.935416 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970448 11.070265 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201937 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016461 3.494632 38 H 3.848571 2.036440 4.123124 9.902049 1.933723 39 H 5.242481 3.558760 4.831008 11.546992 2.716234 40 H 7.614925 5.836482 5.196885 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995552 4.713481 42 H 6.480817 3.238618 2.156113 13.287104 3.897774 43 H 3.361954 7.264600 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244675 9.945064 5.638848 7.038269 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812644 11.704487 3.497562 8.886340 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295494 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160034 6.687946 8.310172 6.611824 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865972 9.434867 7.672178 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488343 7.656320 6.313022 31 C 8.920861 9.493142 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708906 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752510 8.532474 6.954346 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715857 10.397186 8.668042 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126869 6.925432 4.114312 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147638 25 C 4.567560 4.128007 7.414802 5.156948 4.759502 26 C 9.124058 9.107341 2.503343 10.490289 10.477608 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993443 4.270586 11.838559 11.359679 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334160 4.130796 3.813585 37 H 4.554960 4.597895 4.284788 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308334 4.620371 7.162570 3.951295 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657663 8.147962 5.913760 5.172895 45 H 9.206972 9.459181 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043941 47 H 11.248155 11.131648 4.647485 12.615482 12.512229 48 H 9.895997 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218759 8.242292 0.000000 26 C 8.987821 3.009791 11.079722 1.404608 9.261129 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113498 4.392485 12.197025 2.426404 10.192421 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390702 5.209824 12.190145 2.806816 10.223977 31 C 11.664531 6.608725 13.464015 4.230153 11.363386 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038411 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363785 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187154 40 H 4.582138 8.530580 2.162912 10.014827 5.867914 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874140 4.810134 8.374905 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849786 1.081015 45 H 8.994375 2.702508 11.292805 2.164357 9.474308 46 H 7.865909 4.051424 8.926238 2.148217 7.687791 47 H 10.908151 5.048811 13.172236 3.409707 11.036663 48 H 10.015837 5.899597 11.226527 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238247 6.895619 6.475924 7.220496 34 H 6.981246 6.634796 8.246188 7.954533 8.686307 35 H 6.245106 4.596584 7.173439 5.787745 6.985437 36 H 7.692486 6.284877 8.739829 7.524400 8.674142 37 H 6.527786 5.374373 7.590611 6.620108 7.638411 38 H 6.928004 5.496708 7.831923 6.593304 7.692802 39 H 8.741982 7.057264 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164349 9.507798 12.112841 10.597623 11.862488 42 H 9.276987 8.868901 10.477777 10.117383 10.870165 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867765 8.765276 10.700644 9.688532 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012948 5.811265 6.567304 6.204106 5.484943 42 H 12.187945 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190720 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821921 6.887709 6.744694 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720996 9.032519 8.214598 48 H 2.673212 8.049073 7.047593 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182860 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268854 4.181590 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748075 4.555457 6.653476 45 H 8.034873 6.819071 7.355562 9.204814 11.167888 46 H 5.409834 4.671598 4.716087 6.090210 9.581980 47 H 9.745262 8.545935 8.813004 10.686228 13.296653 48 H 7.740745 6.969865 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571457 9.171466 2.215261 10.154321 0.000000 46 H 8.520655 8.399926 4.799604 8.141213 4.297877 47 H 13.147741 11.232119 4.669340 11.549313 2.454356 48 H 10.575812 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680926496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3490 2964. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004126 -0.000002097 2 9 -0.000000171 -0.000003009 -0.000002044 3 9 0.000000321 0.000001957 -0.000002379 4 8 0.000000137 0.000001818 0.000000678 5 7 -0.000000239 -0.000001562 0.000003065 6 7 -0.000000003 -0.000000256 -0.000001194 7 7 -0.000000154 0.000000249 0.000004259 8 7 -0.000000330 -0.000001648 0.000005089 9 7 0.000000425 0.000003346 0.000002251 10 6 0.000000076 0.000000038 -0.000000258 11 6 0.000000151 -0.000000512 -0.000002278 12 6 -0.000000186 -0.000001918 0.000001304 13 6 0.000000120 0.000000541 -0.000000757 14 6 0.000000272 0.000001471 -0.000003765 15 6 -0.000000187 -0.000001357 -0.000001801 16 6 -0.000000116 -0.000001011 -0.000001626 17 6 0.000000231 0.000002611 -0.000000659 18 6 0.000000199 -0.000001440 -0.000000852 19 6 0.000000084 -0.000000540 -0.000002272 20 6 0.000000250 0.000003087 -0.000001073 21 6 -0.000000492 -0.000002574 0.000003501 22 6 -0.000000258 -0.000003625 -0.000001327 23 6 0.000000181 0.000001477 -0.000001835 24 6 0.000000026 -0.000000492 -0.000000211 25 6 -0.000000179 -0.000000004 0.000005530 26 6 -0.000000477 -0.000001745 0.000000083 27 6 0.000000161 0.000001680 0.000000362 28 6 -0.000000146 -0.000000772 0.000001169 29 6 -0.000000030 0.000002654 0.000000644 30 6 0.000000244 0.000001514 0.000000980 31 6 -0.000000114 0.000002446 0.000001934 32 1 -0.000000028 -0.000001728 -0.000003188 33 1 -0.000000269 -0.000001969 0.000001952 34 1 -0.000000328 -0.000003360 0.000000526 35 1 0.000000360 0.000002725 -0.000002980 36 1 0.000000353 0.000002084 -0.000004180 37 1 0.000000301 0.000001060 -0.000005271 38 1 0.000000076 0.000001934 0.000002155 39 1 0.000000360 0.000003831 0.000000061 40 1 -0.000000030 -0.000001805 -0.000002857 41 1 0.000000459 0.000004699 -0.000000845 42 1 -0.000000455 -0.000004007 0.000002635 43 1 -0.000000400 -0.000004958 -0.000001077 44 1 -0.000000167 0.000001199 0.000006761 45 1 -0.000000256 -0.000003439 -0.000000009 46 1 0.000000299 0.000002689 -0.000000222 47 1 -0.000000137 -0.000001700 0.000001175 48 1 0.000000390 0.000004445 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000041 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= 1.96D-11 DEPred=-1.33D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00223 0.00329 0.00507 0.00566 Eigenvalues --- 0.00732 0.01009 0.01347 0.01397 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02323 Eigenvalues --- 0.02426 0.02474 0.02839 0.03720 0.03901 Eigenvalues --- 0.04883 0.04999 0.05213 0.05469 0.05628 Eigenvalues --- 0.05671 0.05889 0.06613 0.06738 0.07048 Eigenvalues --- 0.07666 0.08207 0.08672 0.09258 0.12764 Eigenvalues --- 0.14349 0.15252 0.15808 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16044 Eigenvalues --- 0.16047 0.16070 0.16101 0.16407 0.17317 Eigenvalues --- 0.17923 0.18878 0.19414 0.20988 0.22035 Eigenvalues --- 0.22463 0.22808 0.23157 0.23801 0.23811 Eigenvalues --- 0.24173 0.24502 0.24765 0.24885 0.24975 Eigenvalues --- 0.25103 0.25475 0.26104 0.26455 0.27318 Eigenvalues --- 0.27804 0.28988 0.29607 0.30669 0.31668 Eigenvalues --- 0.32243 0.32915 0.33325 0.33973 0.34428 Eigenvalues --- 0.34519 0.34545 0.34614 0.34883 0.35310 Eigenvalues --- 0.35368 0.35383 0.35463 0.35541 0.35618 Eigenvalues --- 0.35684 0.35815 0.35883 0.36158 0.36287 Eigenvalues --- 0.36893 0.40332 0.41671 0.42382 0.42555 Eigenvalues --- 0.43251 0.44011 0.44933 0.45452 0.45948 Eigenvalues --- 0.46649 0.46731 0.47081 0.47424 0.47468 Eigenvalues --- 0.48017 0.48315 0.48633 0.49810 0.51462 Eigenvalues --- 0.52218 0.53137 0.54365 0.55180 0.59508 Eigenvalues --- 0.62431 0.64943 1.22004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.64292839D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36551686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21004 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 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-0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.325923D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455635 2.590380 2 9 0 -3.561664 -1.047581 1.718911 3 9 0 -6.947798 -0.992664 -1.521978 4 8 0 -0.807761 0.398526 -1.194516 5 7 0 -2.257173 1.996787 0.867201 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030858 2.790810 -0.214908 8 7 0 -3.938692 3.410094 0.846404 9 7 0 8.794534 0.586773 -1.735842 10 6 0 -1.523914 -0.145692 -0.105721 11 6 0 -0.842179 -1.500841 0.250644 12 6 0 -1.428437 0.829435 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970281 15 6 0 0.517465 -1.308915 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439296 -0.162855 -1.786854 18 6 0 2.690350 -0.894906 1.029995 19 6 0 -5.271853 -1.035239 0.121281 20 6 0 -4.765946 -0.361745 -2.155276 21 6 0 -3.400443 2.371653 1.469800 22 6 0 2.418389 -1.093084 2.364940 23 6 0 -5.660450 -0.795984 -1.188866 24 6 0 3.998590 -0.576511 0.455490 25 6 0 -3.068672 3.618147 -0.172208 26 6 0 5.138367 -0.425964 1.262439 27 6 0 4.132249 -0.415484 -0.932903 28 6 0 6.369733 -0.127332 0.707193 29 6 0 5.359252 -0.116860 -1.500656 30 6 0 6.491202 0.029709 -0.683631 31 6 0 7.755720 0.335797 -1.260860 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388569 1.150084 1.200258 34 1 0 -1.755644 0.368899 2.023097 35 1 0 -0.120341 -1.965573 -1.733714 36 1 0 -1.752281 -2.572955 -1.399087 37 1 0 -0.343101 -3.381674 -0.694408 38 1 0 -1.067926 1.334588 -1.263362 39 1 0 -2.718024 0.172071 -2.524617 40 1 0 -5.975989 -1.370745 0.872268 41 1 0 -5.105995 -0.185766 -3.169053 42 1 0 -3.784166 1.870330 2.347761 43 1 0 3.092612 -1.056660 3.208755 44 1 0 -3.189260 4.403715 -0.904967 45 1 0 5.064148 -0.542778 2.339074 46 1 0 3.254120 -0.529257 -1.559049 47 1 0 7.242931 -0.013658 1.340674 48 1 0 5.451397 0.004614 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429633 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497564 4.261838 6.304181 0.000000 5 N 4.899499 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123539 4.945222 7 N 5.805432 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557882 5.835086 4.799753 2.196674 9 N 9.349130 12.933757 15.822813 9.619384 11.441338 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372333 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115644 6.372021 2.818553 5.004336 15 C 1.755668 4.177160 7.841857 2.980708 4.315827 16 C 5.210506 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291708 9.970759 4.342602 5.732920 19 C 6.533209 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432085 5.731762 4.208778 1.345629 22 C 1.710343 6.015019 10.141187 5.030176 5.800983 23 C 7.481183 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679555 11.131351 5.174381 6.776867 25 C 6.931857 5.058497 6.174875 4.064824 2.089907 26 C 4.687708 8.734146 12.415697 6.486359 7.792301 27 C 4.985254 8.162595 11.110697 5.013457 7.062870 28 C 6.062620 10.025122 13.530508 7.443752 8.886000 29 C 6.297770 9.529669 12.338192 6.196079 8.251314 30 C 6.763654 10.391962 13.503881 7.326110 9.099920 31 C 8.182346 11.784564 14.765719 8.563968 10.370418 32 H 2.792844 2.384662 6.102700 3.303322 4.044355 33 H 3.169613 3.894517 7.417912 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899678 2.520366 5.199144 36 H 4.846318 3.914402 5.431927 3.124686 5.125770 37 H 3.964987 4.650940 7.072077 3.841344 5.918626 38 H 5.097645 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954288 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993186 5.760224 4.855195 2.130670 43 H 2.443860 6.819024 11.099269 6.059642 6.589886 44 H 7.884375 6.061357 6.605166 4.668717 3.130922 45 H 4.404921 8.662797 12.625251 6.917486 7.887809 46 H 4.928049 7.580804 10.212505 4.182409 6.530079 47 H 6.755820 10.860540 14.509653 8.450487 9.722039 48 H 7.127429 10.038847 12.483712 6.421639 8.673999 6 7 8 9 10 6 N 0.000000 7 N 5.282513 0.000000 8 N 7.124868 2.269301 0.000000 9 N 7.620550 11.151688 13.295645 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661744 2.431686 3.608406 10.609161 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407493 6.876427 10.043012 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539523 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484112 3.630269 4.466477 12.256881 2.548566 18 C 1.377987 6.117524 7.906385 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819294 4.602645 4.890931 13.600083 3.841631 21 C 6.177424 2.211266 1.325404 12.734968 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938482 8.890797 5.399652 5.567640 25 C 6.594108 1.327918 1.355652 12.343818 4.069052 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984249 9.107199 4.835921 5.722692 28 C 4.879112 8.940680 10.899376 3.515399 7.935417 29 C 4.222036 8.044963 10.217625 3.514481 7.023151 30 C 5.079138 8.970446 11.070262 2.592837 8.037838 31 C 6.469269 10.143876 12.274003 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112781 2.718785 4.223296 9.657504 2.161856 34 H 4.067214 3.309088 3.924177 11.201935 2.202354 35 H 2.752223 5.346029 7.080579 9.273052 2.816442 36 H 4.023680 5.499988 6.754221 11.015107 2.759811 37 H 3.183474 6.417009 7.837760 10.016463 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242484 3.558756 4.831005 11.546997 2.716234 40 H 7.614923 5.836484 5.196891 15.126218 4.719977 41 H 7.550326 5.200331 5.515134 13.995557 4.713482 42 H 6.480816 3.238618 2.156113 13.287100 3.897775 43 H 3.361953 7.264602 8.658627 7.724107 5.755686 44 H 7.321809 2.102270 2.148542 12.604393 4.910120 45 H 4.100916 8.244680 9.945068 5.638848 7.038271 46 H 2.461208 6.384400 8.546416 5.654465 5.008882 47 H 5.844826 9.812647 11.704489 3.497562 8.886341 48 H 4.853919 8.325634 10.558210 3.495619 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501470 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820733 4.502997 17 C 3.561828 3.647654 1.396627 3.591321 4.895401 18 C 3.667875 4.465577 5.896894 4.266659 2.218648 19 C 4.455955 4.380362 2.452265 4.841405 5.842426 20 C 4.741513 4.805279 2.441113 4.652860 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641995 7.050093 5.295494 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687946 8.310173 6.611823 4.721850 27 C 5.227209 6.046802 7.132302 5.283693 4.131877 28 C 7.355721 7.865972 9.434868 7.672177 5.972264 29 C 6.590918 7.326698 8.411080 6.556641 5.516104 30 C 7.549432 8.155156 9.488344 7.656320 6.313021 31 C 8.920861 9.493140 10.793832 8.952485 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501936 1.090991 2.748682 36 H 2.167793 4.228174 2.671510 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594445 4.909599 40 H 5.172944 5.056530 3.427959 5.628665 6.493764 41 H 5.621732 5.718034 3.426280 5.354586 7.007307 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337516 6.752512 8.532475 6.954344 4.842800 46 H 4.582426 5.548934 6.333402 4.472189 3.733568 47 H 8.292700 8.715858 10.397187 8.668041 6.866040 48 H 7.061069 7.838651 8.701082 6.855000 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656723 6.785506 0.000000 19 C 1.385044 2.785732 8.015119 0.000000 20 C 2.757846 1.391148 8.125674 2.427395 0.000000 21 C 3.402406 4.126868 6.925431 4.114315 4.741017 22 C 6.649688 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463872 9.287801 9.147640 25 C 4.567563 4.128005 7.414801 5.156951 4.759500 26 C 9.124057 9.107344 2.503342 10.490288 10.477611 27 C 8.196841 7.623735 2.482314 9.483277 8.981924 28 C 10.336197 10.121195 3.772430 11.691626 11.500089 29 C 9.524191 8.803321 3.759333 10.793262 10.149293 30 C 10.525037 9.993446 4.270586 11.838559 11.359682 31 C 11.874154 11.218454 5.693911 13.172233 12.572935 32 H 2.772184 3.861448 4.307438 4.003971 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199187 4.727613 4.237007 5.201399 35 H 4.537550 3.777310 4.084654 5.553791 4.932709 36 H 3.347199 2.967316 5.334160 4.130797 3.813588 37 H 4.554959 4.597897 4.284788 5.519393 5.551186 38 H 3.973646 2.853029 4.935055 5.020590 4.165142 39 H 3.352993 1.084759 6.559285 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082752 3.412961 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308337 4.620370 7.162569 3.951298 5.120878 43 H 7.562879 8.271687 2.221480 8.916122 9.540056 44 H 5.448911 4.657661 8.147962 5.913764 5.172894 45 H 9.206972 9.459185 2.733605 10.582724 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131651 4.647484 12.615481 12.512233 48 H 9.895995 8.927113 4.628948 11.105778 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029083 2.531774 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242290 0.000000 26 C 8.987822 3.009790 11.079723 1.404608 9.261131 27 C 8.383470 3.777860 9.803430 1.404076 8.288673 28 C 10.113498 4.392485 12.197026 2.426404 10.192422 29 C 9.578547 4.954243 11.045011 2.426765 9.313698 30 C 10.390698 5.209823 12.190147 2.806816 10.223974 31 C 11.664527 6.608724 13.464016 4.230153 11.363382 32 H 4.769426 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773151 3.893322 34 H 2.650004 4.435854 5.188561 6.038410 4.135338 35 H 6.311346 4.899525 5.688374 4.867001 6.504528 36 H 5.949462 5.809682 4.298326 6.363785 6.447315 37 H 6.865268 4.714136 5.933336 5.295421 7.529869 38 H 3.739829 5.586820 5.063216 5.681226 3.226182 39 H 4.610773 7.203549 3.373312 7.386089 4.187150 40 H 4.582141 8.530577 2.162912 10.014826 5.867918 41 H 5.564913 9.384277 2.144977 9.807316 5.253715 42 H 1.081380 6.874140 4.810135 8.374903 3.149133 43 H 7.545664 1.080707 9.799138 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849784 1.081015 45 H 8.994378 2.702507 11.292806 2.164357 9.474312 46 H 7.865902 4.051424 8.926238 2.148217 7.687782 47 H 10.908153 5.048810 13.172238 3.409707 11.036665 48 H 10.015830 5.899597 11.226529 3.410439 9.561470 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238241 6.895618 6.475920 7.220494 34 H 6.981246 6.634793 8.246187 7.954530 8.686305 35 H 6.245106 4.596586 7.173439 5.787746 6.985437 36 H 7.692485 6.284879 8.739828 7.524402 8.674142 37 H 6.527784 5.374376 7.590611 6.620112 7.638413 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741986 7.057266 9.649952 8.147046 9.392515 40 H 11.161261 10.312499 12.409278 11.648635 12.641715 41 H 11.164352 9.507801 12.112846 10.597627 11.862492 42 H 9.276987 8.868897 10.477776 10.117378 10.870162 43 H 2.893275 4.318018 4.226226 5.310314 5.280273 44 H 9.867767 8.765270 10.700645 9.688525 10.625077 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399632 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546907 3.311179 0.000000 34 H 10.062382 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715676 0.000000 36 H 9.943944 2.496030 4.741025 4.512855 1.773165 37 H 8.929242 2.486905 4.912092 4.842201 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550981 4.312315 4.500840 4.652592 3.455865 40 H 14.000799 4.537016 6.138519 4.707661 6.436891 41 H 13.012953 5.811265 6.567303 6.204105 5.484947 42 H 12.187942 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156943 4.585018 5.190721 5.964661 44 H 11.681918 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829688 5.821924 6.887711 6.744692 46 H 4.593652 5.575169 4.868587 6.223840 3.671580 47 H 2.674519 8.946510 7.720998 9.032519 8.214598 48 H 2.673212 8.049073 7.047586 8.556572 5.969368 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120039 4.649626 2.380133 0.000000 40 H 4.944095 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246827 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268852 4.181594 43 H 6.855971 5.696007 6.559571 8.254987 9.370023 44 H 7.140238 8.291999 3.748073 4.555452 6.653481 45 H 8.034872 6.819067 7.355568 9.204819 11.167885 46 H 5.409837 4.671604 4.716082 6.090212 9.581979 47 H 9.745262 8.545933 8.813008 10.686234 13.296651 48 H 7.740747 6.969869 6.781615 8.171291 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464732 4.165596 9.284412 0.000000 45 H 11.571461 9.171468 2.215260 10.154326 0.000000 46 H 8.520658 8.399920 4.799603 8.141203 4.297877 47 H 13.147746 11.232119 4.669339 11.549316 2.454356 48 H 10.575816 10.630534 6.335601 9.838772 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680842595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000004102 -0.000001985 2 9 -0.000000197 -0.000002999 -0.000001982 3 9 0.000000221 0.000001942 -0.000002396 4 8 0.000000130 0.000001832 0.000000717 5 7 -0.000000276 -0.000001561 0.000003063 6 7 0.000000006 -0.000000231 -0.000001303 7 7 -0.000000212 0.000000128 0.000004432 8 7 -0.000000358 -0.000001633 0.000005060 9 7 -0.000000039 0.000003258 0.000002464 10 6 -0.000000046 0.000000049 -0.000000274 11 6 0.000000017 -0.000000483 -0.000002381 12 6 -0.000000236 -0.000001825 0.000001298 13 6 0.000000033 0.000000540 -0.000000941 14 6 0.000000280 0.000001469 -0.000003787 15 6 0.000000072 -0.000001368 -0.000001844 16 6 0.000000074 -0.000000958 -0.000001726 17 6 0.000000277 0.000002588 -0.000000484 18 6 -0.000000298 -0.000001549 -0.000000823 19 6 0.000000022 -0.000000581 -0.000002176 20 6 0.000000377 0.000003111 -0.000001075 21 6 -0.000000266 -0.000002638 0.000003457 22 6 -0.000000317 -0.000003673 -0.000001139 23 6 0.000000217 0.000001512 -0.000001930 24 6 -0.000000092 -0.000000511 -0.000000172 25 6 -0.000000220 0.000000102 0.000005466 26 6 0.000000021 -0.000001696 0.000000300 27 6 0.000000134 0.000001751 -0.000000056 28 6 -0.000000088 -0.000000759 0.000000839 29 6 0.000000246 0.000002735 0.000000750 30 6 -0.000000104 0.000001435 0.000001271 31 6 0.000000605 0.000002572 0.000001603 32 1 -0.000000027 -0.000001747 -0.000003157 33 1 -0.000000241 -0.000001975 0.000001965 34 1 -0.000000314 -0.000003381 0.000000515 35 1 0.000000361 0.000002728 -0.000002967 36 1 0.000000356 0.000002091 -0.000004168 37 1 0.000000310 0.000001047 -0.000005262 38 1 0.000000094 0.000001903 0.000002151 39 1 0.000000317 0.000003810 0.000000086 40 1 -0.000000059 -0.000001815 -0.000002840 41 1 0.000000443 0.000004693 -0.000000832 42 1 -0.000000469 -0.000004028 0.000002623 43 1 -0.000000400 -0.000004951 -0.000001066 44 1 -0.000000175 0.000001225 0.000006749 45 1 -0.000000314 -0.000003433 0.000000058 46 1 0.000000211 0.000002650 -0.000000214 47 1 -0.000000208 -0.000001695 0.000001158 48 1 0.000000365 0.000004421 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000036 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00325 0.00508 0.00565 Eigenvalues --- 0.00733 0.01009 0.01346 0.01396 0.01527 Eigenvalues --- 0.01643 0.01807 0.01888 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02325 Eigenvalues --- 0.02426 0.02474 0.02838 0.03718 0.03900 Eigenvalues --- 0.04882 0.04999 0.05221 0.05466 0.05628 Eigenvalues --- 0.05671 0.05890 0.06615 0.06736 0.07053 Eigenvalues --- 0.07664 0.08200 0.08670 0.09257 0.12766 Eigenvalues --- 0.14343 0.15254 0.15808 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16047 Eigenvalues --- 0.16047 0.16069 0.16101 0.16405 0.17318 Eigenvalues --- 0.17925 0.18879 0.19413 0.20983 0.22036 Eigenvalues --- 0.22461 0.22813 0.23160 0.23795 0.23816 Eigenvalues --- 0.24177 0.24504 0.24756 0.24892 0.24973 Eigenvalues --- 0.25103 0.25471 0.26108 0.26451 0.27317 Eigenvalues --- 0.27817 0.29001 0.29606 0.30664 0.31681 Eigenvalues --- 0.32240 0.32915 0.33362 0.33958 0.34428 Eigenvalues --- 0.34522 0.34546 0.34617 0.34883 0.35310 Eigenvalues --- 0.35369 0.35383 0.35461 0.35542 0.35618 Eigenvalues --- 0.35684 0.35814 0.35877 0.36157 0.36300 Eigenvalues --- 0.36896 0.40366 0.41819 0.42387 0.42551 Eigenvalues --- 0.43249 0.43998 0.44922 0.45452 0.45968 Eigenvalues --- 0.46650 0.46737 0.47095 0.47420 0.47467 Eigenvalues --- 0.48012 0.48311 0.48625 0.49826 0.51421 Eigenvalues --- 0.52214 0.53133 0.54382 0.55188 0.59499 Eigenvalues --- 0.62432 0.65021 1.22156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.03634919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36491676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.232781D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992664 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410092 0.846408 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371650 1.469803 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872263 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403717 -0.904961 45 1 0 5.064148 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013652 1.340672 48 1 0 5.451398 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349131 12.933760 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734150 12.415696 6.486356 7.792301 27 C 4.985254 8.162598 11.110696 5.013457 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846318 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993181 5.760224 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059639 6.589885 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917483 7.887808 46 H 4.928049 7.580807 10.212503 4.182411 6.530087 47 H 6.755821 10.860543 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377987 6.117525 7.906387 6.863403 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984255 9.107204 4.835922 5.722693 28 C 4.879112 8.940681 10.899378 3.515399 7.935416 29 C 4.222036 8.044969 10.217632 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592838 8.037838 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719978 41 H 7.550323 5.200332 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945067 5.638848 7.038270 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325643 10.558218 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147638 25 C 4.567561 4.128007 7.414802 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490289 10.477608 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951296 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131648 4.647485 12.615482 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113500 4.392486 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390703 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373312 7.386085 4.187153 40 H 4.582139 8.530580 2.162912 10.014827 5.867916 41 H 5.564915 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937995 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908154 5.048811 13.172237 3.409708 11.036665 48 H 10.015837 5.899597 11.226527 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238247 6.895621 6.475925 7.220498 34 H 6.981248 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928005 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862488 42 H 9.276989 8.868902 10.477779 10.117384 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765276 10.700646 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012948 5.811265 6.567304 6.204106 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821923 6.887712 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720999 9.032521 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254984 9.370027 44 H 7.140239 8.291999 3.748075 4.555456 6.653478 45 H 8.034873 6.819069 7.355564 9.204815 11.167889 46 H 5.409834 4.671598 4.716086 6.090209 9.581979 47 H 9.745262 8.545933 8.813006 10.686229 13.296653 48 H 7.740745 6.969864 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171469 2.215261 10.154323 0.000000 46 H 8.520654 8.399926 4.799604 8.141212 4.297877 47 H 13.147742 11.232122 4.669341 11.549315 2.454356 48 H 10.575811 10.630541 6.335602 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680199661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3357 2800. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000004126 -0.000002038 2 9 -0.000000178 -0.000003014 -0.000001992 3 9 0.000000264 0.000001946 -0.000002382 4 8 0.000000131 0.000001833 0.000000689 5 7 -0.000000295 -0.000001547 0.000003038 6 7 0.000000022 -0.000000258 -0.000001230 7 7 -0.000000115 0.000000175 0.000004327 8 7 -0.000000361 -0.000001648 0.000005083 9 7 0.000000206 0.000003300 0.000002351 10 6 0.000000006 0.000000046 -0.000000264 11 6 0.000000031 -0.000000495 -0.000002335 12 6 -0.000000231 -0.000001860 0.000001298 13 6 0.000000077 0.000000555 -0.000000861 14 6 0.000000280 0.000001464 -0.000003775 15 6 -0.000000045 -0.000001347 -0.000001843 16 6 0.000000002 -0.000000970 -0.000001704 17 6 0.000000252 0.000002592 -0.000000559 18 6 -0.000000122 -0.000001505 -0.000000847 19 6 0.000000026 -0.000000571 -0.000002211 20 6 0.000000328 0.000003102 -0.000001071 21 6 -0.000000367 -0.000002600 0.000003485 22 6 -0.000000273 -0.000003641 -0.000001218 23 6 0.000000213 0.000001502 -0.000001892 24 6 -0.000000028 -0.000000500 -0.000000173 25 6 -0.000000215 0.000000027 0.000005532 26 6 -0.000000082 -0.000001698 0.000000242 27 6 0.000000181 0.000001732 0.000000025 28 6 -0.000000077 -0.000000728 0.000000729 29 6 0.000000331 0.000002720 0.000000824 30 6 0.000000101 0.000001477 0.000001141 31 6 -0.000000033 0.000002451 0.000001889 32 1 -0.000000027 -0.000001735 -0.000003174 33 1 -0.000000256 -0.000001971 0.000001955 34 1 -0.000000317 -0.000003369 0.000000517 35 1 0.000000362 0.000002727 -0.000002974 36 1 0.000000356 0.000002086 -0.000004173 37 1 0.000000306 0.000001056 -0.000005264 38 1 0.000000087 0.000001910 0.000002166 39 1 0.000000330 0.000003820 0.000000069 40 1 -0.000000044 -0.000001810 -0.000002851 41 1 0.000000444 0.000004695 -0.000000841 42 1 -0.000000463 -0.000004008 0.000002630 43 1 -0.000000380 -0.000004951 -0.000001072 44 1 -0.000000165 0.000001200 0.000006756 45 1 -0.000000328 -0.000003446 0.000000040 46 1 0.000000231 0.000002666 -0.000000196 47 1 -0.000000229 -0.000001712 0.000001181 48 1 0.000000331 0.000004426 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000019 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 Trust test= 0.00D+00 RLast= 9.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00137 0.00224 0.00328 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01527 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02212 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02839 0.03721 0.03901 Eigenvalues --- 0.04882 0.04999 0.05218 0.05466 0.05628 Eigenvalues --- 0.05671 0.05890 0.06612 0.06736 0.07054 Eigenvalues --- 0.07664 0.08201 0.08671 0.09257 0.12764 Eigenvalues --- 0.14343 0.15254 0.15812 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16068 0.16106 0.16405 0.17317 Eigenvalues --- 0.17922 0.18880 0.19412 0.20984 0.22036 Eigenvalues --- 0.22461 0.22814 0.23160 0.23792 0.23814 Eigenvalues --- 0.24174 0.24503 0.24758 0.24890 0.24974 Eigenvalues --- 0.25103 0.25470 0.26108 0.26451 0.27320 Eigenvalues --- 0.27816 0.29000 0.29602 0.30665 0.31657 Eigenvalues --- 0.32244 0.32912 0.33357 0.33960 0.34428 Eigenvalues --- 0.34522 0.34546 0.34616 0.34883 0.35310 Eigenvalues --- 0.35367 0.35382 0.35461 0.35541 0.35617 Eigenvalues --- 0.35684 0.35814 0.35877 0.36157 0.36294 Eigenvalues --- 0.36894 0.40362 0.41807 0.42388 0.42568 Eigenvalues --- 0.43250 0.43984 0.44916 0.45454 0.45957 Eigenvalues --- 0.46639 0.46733 0.47105 0.47420 0.47467 Eigenvalues --- 0.48008 0.48324 0.48623 0.49825 0.51421 Eigenvalues --- 0.52211 0.53132 0.54381 0.55188 0.59497 Eigenvalues --- 0.62436 0.64959 1.22144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.32430669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36785895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.947953D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807760 0.398527 -1.194514 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794535 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618147 -0.172206 26 6 0 5.138368 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359252 -0.116862 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200260 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965572 -1.733712 36 1 0 -1.752280 -2.572955 -1.399086 37 1 0 -0.343100 -3.381673 -0.694407 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784169 1.870328 2.347761 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064149 -0.542777 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242932 -0.013659 1.340672 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619384 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162596 11.110696 5.013457 7.062873 28 C 6.062620 10.025125 13.530508 7.443752 8.886003 29 C 6.297770 9.529671 12.338191 6.196079 8.251317 30 C 6.763654 10.391964 13.503880 7.326110 9.099923 31 C 8.182347 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443859 6.819027 11.099270 6.059641 6.589886 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662800 12.625252 6.917486 7.887811 46 H 4.928049 7.580805 10.212503 4.182409 6.530082 47 H 6.755821 10.860542 14.509653 8.450486 9.722042 48 H 7.127429 10.038848 12.483710 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484112 3.630269 4.466477 12.256880 2.548566 18 C 1.377987 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858739 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984251 9.107201 4.835921 5.722692 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044966 10.217628 3.514480 7.023152 30 C 5.079138 8.970448 11.070265 2.592837 8.037839 31 C 6.469269 10.143879 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550325 5.200331 5.515135 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654465 5.008882 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325638 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411080 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548936 6.333402 4.472188 3.733568 47 H 8.292700 8.715861 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741018 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772431 11.691627 11.500088 29 C 9.524191 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620370 7.162571 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448911 4.657662 8.147962 5.913763 5.172894 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578551 4.954243 11.045009 2.426765 9.313701 30 C 10.390702 5.209824 12.190146 2.806816 10.223977 31 C 11.664531 6.608725 13.464015 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893321 34 H 2.650004 4.435856 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203548 3.373312 7.386087 4.187151 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474314 46 H 7.865905 4.051424 8.926237 2.148217 7.687784 47 H 10.908156 5.048811 13.172238 3.409707 11.036668 48 H 10.015833 5.899597 11.226527 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238245 6.895622 6.475923 7.220497 34 H 6.981249 6.634796 8.246191 7.954533 8.686309 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739828 7.524401 8.674142 37 H 6.527783 5.374374 7.590609 6.620110 7.638411 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161263 10.312499 12.409279 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276991 8.868900 10.477780 10.117381 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765272 10.700647 9.688528 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484945 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649626 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559569 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555453 6.653481 45 H 8.034872 6.819067 7.355567 9.204818 11.167888 46 H 5.409836 4.671602 4.716082 6.090210 9.581978 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969867 6.781616 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171471 2.215260 10.154327 0.000000 46 H 8.520655 8.399922 4.799604 8.141206 4.297877 47 H 13.147744 11.232123 4.669340 11.549318 2.454356 48 H 10.575813 10.630538 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680118743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2453 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000004084 -0.000002145 2 9 -0.000000205 -0.000002989 -0.000002040 3 9 0.000000253 0.000001947 -0.000002394 4 8 0.000000116 0.000001826 0.000000701 5 7 -0.000000262 -0.000001516 0.000003006 6 7 -0.000000008 -0.000000227 -0.000001316 7 7 -0.000000224 0.000000147 0.000004429 8 7 -0.000000413 -0.000001589 0.000005078 9 7 0.000000329 0.000003344 0.000002294 10 6 0.000000008 0.000000027 -0.000000246 11 6 0.000000096 -0.000000468 -0.000002319 12 6 -0.000000214 -0.000001850 0.000001317 13 6 0.000000068 0.000000529 -0.000000849 14 6 0.000000285 0.000001468 -0.000003766 15 6 -0.000000205 -0.000001431 -0.000001725 16 6 -0.000000014 -0.000000986 -0.000001677 17 6 0.000000301 0.000002603 -0.000000528 18 6 0.000000102 -0.000001485 -0.000000705 19 6 0.000000073 -0.000000560 -0.000002211 20 6 0.000000290 0.000003100 -0.000001100 21 6 -0.000000283 -0.000002681 0.000003497 22 6 -0.000000319 -0.000003665 -0.000001249 23 6 0.000000211 0.000001490 -0.000001851 24 6 -0.000000010 -0.000000490 -0.000000232 25 6 -0.000000148 0.000000051 0.000005450 26 6 -0.000000242 -0.000001732 0.000000206 27 6 0.000000177 0.000001727 0.000000161 28 6 -0.000000110 -0.000000755 0.000000888 29 6 0.000000188 0.000002707 0.000000766 30 6 0.000000212 0.000001518 0.000001034 31 6 -0.000000118 0.000002403 0.000001935 32 1 -0.000000007 -0.000001729 -0.000003188 33 1 -0.000000269 -0.000001977 0.000001962 34 1 -0.000000313 -0.000003369 0.000000504 35 1 0.000000362 0.000002725 -0.000002981 36 1 0.000000353 0.000002087 -0.000004176 37 1 0.000000306 0.000001053 -0.000005270 38 1 0.000000088 0.000001909 0.000002148 39 1 0.000000338 0.000003824 0.000000059 40 1 -0.000000044 -0.000001807 -0.000002859 41 1 0.000000447 0.000004696 -0.000000845 42 1 -0.000000473 -0.000004021 0.000002628 43 1 -0.000000412 -0.000004950 -0.000001105 44 1 -0.000000180 0.000001223 0.000006753 45 1 -0.000000296 -0.000003430 0.000000013 46 1 0.000000247 0.000002664 -0.000000211 47 1 -0.000000193 -0.000001701 0.000001191 48 1 0.000000348 0.000004424 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000024 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 Trust test= 0.00D+00 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.21688173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.465244D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846409 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400445 2.371651 1.469804 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138368 -0.425960 1.262439 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369733 -0.127329 0.707192 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784168 1.870326 2.347763 43 1 0 3.092612 -1.056657 3.208756 44 1 0 -3.189263 4.403717 -0.904961 45 1 0 5.064148 -0.542769 2.339074 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242931 -0.013652 1.340673 48 1 0 5.451398 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835088 4.799754 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931855 5.058494 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486357 7.792301 27 C 4.985254 8.162597 11.110697 5.013459 7.062876 28 C 6.062620 10.025125 13.530508 7.443751 8.886001 29 C 6.297770 9.529672 12.338191 6.196081 8.251320 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182346 11.784566 14.765717 8.563968 10.370422 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960447 6.899675 2.520366 5.199144 36 H 4.846318 3.914403 5.431925 3.124687 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993182 5.760226 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059641 6.589886 44 H 7.884373 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625251 6.917484 7.887808 46 H 4.928049 7.580806 10.212504 4.182412 6.530087 47 H 6.755821 10.860542 14.509652 8.450485 9.722039 48 H 7.127429 10.038849 12.483711 6.421642 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944993 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280864 3.858739 20 C 6.819293 4.602646 4.890934 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722694 28 C 4.879112 8.940682 10.899377 3.515398 7.935417 29 C 4.222035 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070266 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558759 4.831009 11.546994 2.716234 40 H 7.614924 5.836483 5.196888 15.126218 4.719977 41 H 7.550324 5.200332 5.515138 13.995553 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945066 5.638848 7.038270 46 H 2.461208 6.384409 8.546425 5.654464 5.008885 47 H 5.844826 9.812647 11.704489 3.497562 8.886341 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313022 31 C 8.920860 9.493143 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493765 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548940 6.333404 4.472185 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126870 6.925432 4.114315 4.741019 22 C 6.649690 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861448 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620372 7.162570 3.951297 5.120880 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131649 4.647484 12.615482 12.512230 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803430 1.404076 8.288680 28 C 10.113499 4.392485 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045010 2.426765 9.313705 30 C 10.390702 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714137 5.933335 5.295420 7.529869 38 H 3.739830 5.586819 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386087 4.187154 40 H 4.582140 8.530579 2.162912 10.014827 5.867916 41 H 5.564916 9.384276 2.144977 9.807314 5.253718 42 H 1.081380 6.874140 4.810136 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764048 8.849787 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926238 2.148217 7.687791 47 H 10.908153 5.048811 13.172237 3.409707 11.036665 48 H 10.015837 5.899597 11.226528 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747593 5.238247 6.895620 6.475925 7.220497 34 H 6.981247 6.634796 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524399 8.674141 37 H 6.527784 5.374372 7.590610 6.620107 7.638410 38 H 6.928006 5.496709 7.831926 6.593305 7.692804 39 H 8.741983 7.057265 9.649949 8.147045 9.392512 40 H 11.161263 10.312500 12.409279 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597624 11.862489 42 H 9.276988 8.868901 10.477778 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765277 10.700646 9.688533 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821923 6.887710 6.744693 46 H 4.593652 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268855 4.181593 43 H 6.855971 5.696007 6.559569 8.254985 9.370025 44 H 7.140239 8.291999 3.748075 4.555456 6.653479 45 H 8.034873 6.819069 7.355565 9.204816 11.167887 46 H 5.409834 4.671598 4.716088 6.090211 9.581979 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740744 6.969864 6.781620 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171467 2.215261 10.154323 0.000000 46 H 8.520656 8.399926 4.799604 8.141213 4.297877 47 H 13.147743 11.232120 4.669340 11.549316 2.454356 48 H 10.575813 10.630541 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680246366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3366 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3159 621. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000004137 -0.000001956 2 9 -0.000000170 -0.000003018 -0.000001965 3 9 0.000000294 0.000001952 -0.000002377 4 8 0.000000147 0.000001824 0.000000693 5 7 -0.000000262 -0.000001603 0.000003076 6 7 0.000000059 -0.000000248 -0.000001198 7 7 -0.000000122 0.000000212 0.000004278 8 7 -0.000000295 -0.000001680 0.000005059 9 7 0.000000093 0.000003276 0.000002404 10 6 0.000000029 0.000000055 -0.000000282 11 6 0.000000043 -0.000000498 -0.000002343 12 6 -0.000000217 -0.000001879 0.000001285 13 6 0.000000094 0.000000564 -0.000000857 14 6 0.000000281 0.000001463 -0.000003785 15 6 0.000000070 -0.000001325 -0.000001880 16 6 -0.000000041 -0.000000979 -0.000001684 17 6 0.000000213 0.000002598 -0.000000612 18 6 -0.000000183 -0.000001504 -0.000000943 19 6 0.000000022 -0.000000566 -0.000002230 20 6 0.000000327 0.000003096 -0.000001051 21 6 -0.000000441 -0.000002536 0.000003480 22 6 -0.000000262 -0.000003641 -0.000001247 23 6 0.000000201 0.000001502 -0.000001913 24 6 -0.000000071 -0.000000510 -0.000000157 25 6 -0.000000264 0.000000051 0.000005556 26 6 -0.000000183 -0.000001717 0.000000232 27 6 0.000000099 0.000001710 0.000000099 28 6 -0.000000117 -0.000000763 0.000001003 29 6 0.000000100 0.000002689 0.000000686 30 6 -0.000000033 0.000001445 0.000001210 31 6 0.000000513 0.000002578 0.000001643 32 1 -0.000000044 -0.000001743 -0.000003157 33 1 -0.000000238 -0.000001970 0.000001955 34 1 -0.000000325 -0.000003381 0.000000537 35 1 0.000000361 0.000002730 -0.000002967 36 1 0.000000352 0.000002087 -0.000004172 37 1 0.000000305 0.000001056 -0.000005261 38 1 0.000000079 0.000001920 0.000002170 39 1 0.000000337 0.000003820 0.000000078 40 1 -0.000000043 -0.000001810 -0.000002847 41 1 0.000000451 0.000004694 -0.000000831 42 1 -0.000000458 -0.000004021 0.000002628 43 1 -0.000000382 -0.000004953 -0.000001051 44 1 -0.000000159 0.000001191 0.000006762 45 1 -0.000000302 -0.000003440 0.000000029 46 1 0.000000257 0.000002671 -0.000000199 47 1 -0.000000170 -0.000001700 0.000001176 48 1 0.000000372 0.000004438 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000027 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 Trust test= 0.00D+00 RLast= 8.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.11914030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65432 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 -0.00000 0.00000 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0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.970042D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807760 0.398527 -1.194514 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794535 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400445 2.371652 1.469801 22 6 0 2.418389 -1.093082 2.364941 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618148 -0.172206 26 6 0 5.138368 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932903 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359252 -0.116861 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335795 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200260 34 1 0 -1.755646 0.368899 2.023098 35 1 0 -0.120341 -1.965572 -1.733712 36 1 0 -1.752280 -2.572955 -1.399086 37 1 0 -0.343100 -3.381673 -0.694407 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784169 1.870328 2.347761 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064149 -0.542778 2.339073 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242932 -0.013659 1.340672 48 1 0 5.451397 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619384 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162596 11.110696 5.013457 7.062872 28 C 6.062620 10.025124 13.530508 7.443752 8.886003 29 C 6.297770 9.529670 12.338190 6.196079 8.251317 30 C 6.763654 10.391964 13.503880 7.326110 9.099923 31 C 8.182347 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899676 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917486 7.887812 46 H 4.928049 7.580804 10.212503 4.182408 6.530081 47 H 6.755821 10.860542 14.509653 8.450486 9.722042 48 H 7.127429 10.038848 12.483710 6.421639 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377987 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343822 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984251 9.107201 4.835921 5.722692 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222035 8.044965 10.217628 3.514481 7.023152 30 C 5.079138 8.970448 11.070265 2.592838 8.037838 31 C 6.469269 10.143879 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242483 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719977 41 H 7.550325 5.200332 5.515136 13.995554 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384401 8.546418 5.654465 5.008882 47 H 5.844826 9.812650 11.704492 3.497562 8.886342 48 H 4.853919 8.325637 10.558212 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046804 7.132302 5.283692 4.131877 28 C 7.355721 7.865975 9.434868 7.672176 5.972264 29 C 6.590918 7.326700 8.411080 6.556640 5.516104 30 C 7.549432 8.155158 9.488343 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548936 6.333402 4.472188 3.733568 47 H 8.292700 8.715861 10.397188 8.668040 6.866040 48 H 7.061069 7.838653 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925432 4.114315 4.741018 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414802 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490289 10.477610 27 C 8.196842 7.623734 2.482315 9.483276 8.981922 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524191 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237007 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448911 4.657662 8.147962 5.913764 5.172895 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131651 4.647485 12.615483 12.512232 48 H 9.895995 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383472 3.777860 9.803429 1.404076 8.288675 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578550 4.954243 11.045009 2.426765 9.313700 30 C 10.390701 5.209824 12.190146 2.806816 10.223976 31 C 11.664531 6.608725 13.464016 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773153 3.893322 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899525 5.688372 4.867000 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203548 3.373312 7.386087 4.187151 40 H 4.582141 8.530579 2.162912 10.014826 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874141 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849785 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474314 46 H 7.865904 4.051424 8.926237 2.148217 7.687784 47 H 10.908156 5.048811 13.172238 3.409708 11.036668 48 H 10.015832 5.899597 11.226527 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238244 6.895621 6.475922 7.220497 34 H 6.981249 6.634795 8.246190 7.954532 8.686308 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374374 7.590609 6.620110 7.638411 38 H 6.928007 5.496705 7.831926 6.593302 7.692803 39 H 8.741985 7.057264 9.649950 8.147044 9.392513 40 H 11.161263 10.312499 12.409279 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276990 8.868899 10.477779 10.117381 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765272 10.700647 9.688527 10.625080 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062385 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567303 6.204105 5.484945 42 H 12.187945 4.674235 3.655899 2.544524 6.692995 43 H 6.607647 5.156943 4.585018 5.190722 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593653 5.575169 4.868590 6.223842 3.671579 47 H 2.674519 8.946510 7.721001 9.032522 8.214597 48 H 2.673212 8.049073 7.047589 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819067 7.355567 9.204818 11.167888 46 H 5.409836 4.671602 4.716082 6.090210 9.581978 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969867 6.781615 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171471 2.215260 10.154328 0.000000 46 H 8.520655 8.399921 4.799604 8.141205 4.297877 47 H 13.147745 11.232123 4.669340 11.549318 2.454356 48 H 10.575813 10.630537 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680111551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3371 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2271 2048. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000004117 -0.000002028 2 9 -0.000000189 -0.000002999 -0.000001985 3 9 0.000000267 0.000001947 -0.000002384 4 8 0.000000131 0.000001801 0.000000705 5 7 -0.000000246 -0.000001574 0.000003066 6 7 0.000000024 -0.000000238 -0.000001193 7 7 -0.000000161 0.000000183 0.000004344 8 7 -0.000000333 -0.000001633 0.000005045 9 7 0.000000205 0.000003312 0.000002353 10 6 0.000000017 0.000000028 -0.000000267 11 6 0.000000032 -0.000000486 -0.000002340 12 6 -0.000000215 -0.000001862 0.000001302 13 6 0.000000093 0.000000550 -0.000000876 14 6 0.000000286 0.000001472 -0.000003773 15 6 -0.000000028 -0.000001369 -0.000001873 16 6 -0.000000015 -0.000000986 -0.000001695 17 6 0.000000249 0.000002596 -0.000000563 18 6 -0.000000153 -0.000001514 -0.000000919 19 6 0.000000032 -0.000000568 -0.000002215 20 6 0.000000322 0.000003100 -0.000001062 21 6 -0.000000377 -0.000002574 0.000003471 22 6 -0.000000252 -0.000003648 -0.000001193 23 6 0.000000214 0.000001506 -0.000001899 24 6 -0.000000036 -0.000000500 -0.000000171 25 6 -0.000000255 0.000000051 0.000005542 26 6 -0.000000087 -0.000001704 0.000000226 27 6 0.000000176 0.000001737 0.000000065 28 6 -0.000000076 -0.000000733 0.000000737 29 6 0.000000327 0.000002730 0.000000809 30 6 0.000000114 0.000001486 0.000001143 31 6 -0.000000032 0.000002430 0.000001887 32 1 -0.000000024 -0.000001734 -0.000003175 33 1 -0.000000252 -0.000001969 0.000001963 34 1 -0.000000321 -0.000003374 0.000000520 35 1 0.000000362 0.000002726 -0.000002975 36 1 0.000000351 0.000002088 -0.000004173 37 1 0.000000307 0.000001053 -0.000005265 38 1 0.000000077 0.000001922 0.000002154 39 1 0.000000336 0.000003820 0.000000072 40 1 -0.000000046 -0.000001810 -0.000002851 41 1 0.000000450 0.000004695 -0.000000835 42 1 -0.000000458 -0.000004032 0.000002631 43 1 -0.000000391 -0.000004952 -0.000001061 44 1 -0.000000162 0.000001205 0.000006755 45 1 -0.000000311 -0.000003436 0.000000037 46 1 0.000000233 0.000002660 -0.000000208 47 1 -0.000000228 -0.000001707 0.000001173 48 1 0.000000340 0.000004421 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000019 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 Trust test= 0.00D+00 RLast= 8.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.01162350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.430273D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784169 1.870326 2.347762 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189263 4.403717 -0.904962 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242931 -0.013655 1.340672 48 1 0 5.451398 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486357 7.792302 27 C 4.985254 8.162597 11.110696 5.013458 7.062875 28 C 6.062620 10.025125 13.530508 7.443751 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993183 5.760225 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884373 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917484 7.887809 46 H 4.928049 7.580806 10.212503 4.182411 6.530085 47 H 6.755821 10.860543 14.509652 8.450485 9.722040 48 H 7.127429 10.038849 12.483710 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995499 9.863136 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899378 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242482 3.558758 4.831008 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995553 4.713481 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244679 9.945068 5.638848 7.038271 46 H 2.461208 6.384406 8.546423 5.654465 5.008884 47 H 5.844826 9.812648 11.704491 3.497562 8.886342 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649690 7.239833 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490289 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951297 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657663 8.147963 5.913763 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615482 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113501 4.392485 12.197025 2.426404 10.192424 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582140 8.530580 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474311 46 H 7.865908 4.051424 8.926237 2.148217 7.687789 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015836 5.899597 11.226527 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238246 6.895621 6.475925 7.220498 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374373 7.590610 6.620108 7.638410 38 H 6.928006 5.496707 7.831925 6.593304 7.692803 39 H 8.741983 7.057264 9.649948 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276990 8.868901 10.477779 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765275 10.700647 9.688531 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012949 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575169 4.868594 6.223844 3.671578 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555456 6.653479 45 H 8.034872 6.819068 7.355565 9.204816 11.167888 46 H 5.409835 4.671599 4.716085 6.090210 9.581979 47 H 9.745261 8.545933 8.813007 10.686230 13.296653 48 H 7.740745 6.969865 6.781618 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171469 2.215261 10.154325 0.000000 46 H 8.520655 8.399925 4.799604 8.141210 4.297877 47 H 13.147743 11.232122 4.669340 11.549316 2.454356 48 H 10.575812 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680144387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2632 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004145 -0.000001887 2 9 -0.000000168 -0.000003027 -0.000001913 3 9 0.000000251 0.000001944 -0.000002382 4 8 0.000000143 0.000001836 0.000000714 5 7 -0.000000248 -0.000001578 0.000003033 6 7 0.000000089 -0.000000240 -0.000001156 7 7 -0.000000131 0.000000146 0.000004350 8 7 -0.000000331 -0.000001634 0.000005043 9 7 -0.000000083 0.000003235 0.000002488 10 6 -0.000000009 0.000000059 -0.000000295 11 6 -0.000000033 -0.000000503 -0.000002375 12 6 -0.000000242 -0.000001822 0.000001287 13 6 0.000000075 0.000000565 -0.000000929 14 6 0.000000283 0.000001464 -0.000003789 15 6 0.000000189 -0.000001302 -0.000001958 16 6 0.000000033 -0.000000946 -0.000001763 17 6 0.000000215 0.000002583 -0.000000549 18 6 -0.000000460 -0.000001548 -0.000001074 19 6 -0.000000017 -0.000000588 -0.000002182 20 6 0.000000386 0.000003107 -0.000001037 21 6 -0.000000369 -0.000002581 0.000003468 22 6 -0.000000243 -0.000003649 -0.000001137 23 6 0.000000232 0.000001522 -0.000001969 24 6 -0.000000086 -0.000000522 -0.000000058 25 6 -0.000000271 0.000000051 0.000005559 26 6 0.000000103 -0.000001673 0.000000320 27 6 0.000000073 0.000001731 -0.000000123 28 6 -0.000000097 -0.000000737 0.000000718 29 6 0.000000373 0.000002742 0.000000766 30 6 -0.000000125 0.000001413 0.000001368 31 6 0.000000615 0.000002602 0.000001576 32 1 -0.000000039 -0.000001749 -0.000003146 33 1 -0.000000236 -0.000001977 0.000001961 34 1 -0.000000321 -0.000003387 0.000000538 35 1 0.000000361 0.000002729 -0.000002964 36 1 0.000000356 0.000002090 -0.000004167 37 1 0.000000308 0.000001053 -0.000005258 38 1 0.000000084 0.000001903 0.000002163 39 1 0.000000314 0.000003811 0.000000092 40 1 -0.000000053 -0.000001815 -0.000002836 41 1 0.000000446 0.000004691 -0.000000823 42 1 -0.000000465 -0.000004026 0.000002640 43 1 -0.000000367 -0.000004952 -0.000001029 44 1 -0.000000160 0.000001202 0.000006754 45 1 -0.000000347 -0.000003453 0.000000054 46 1 0.000000204 0.000002660 -0.000000197 47 1 -0.000000234 -0.000001713 0.000001171 48 1 0.000000332 0.000004430 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000042 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 5.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.48366522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 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-0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.094019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590384 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947795 -0.992669 -1.521986 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257176 1.996788 0.867202 6 7 0 1.600883 -1.023177 0.196059 7 7 0 -2.030860 2.790811 -0.214908 8 7 0 -3.938695 3.410095 0.846402 9 7 0 8.794533 0.586769 -1.735848 10 6 0 -1.523915 -0.145691 -0.105718 11 6 0 -0.842178 -1.500839 0.250649 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970275 15 6 0 0.517466 -1.308912 0.858058 16 6 0 -3.939335 -0.824392 0.434778 17 6 0 -3.439292 -0.162857 -1.786855 18 6 0 2.690351 -0.894904 1.029997 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765942 -0.361748 -2.155280 21 6 0 -3.400447 2.371654 1.469799 22 6 0 2.418390 -1.093079 2.364942 23 6 0 -5.660447 -0.795987 -1.188872 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618148 -0.172209 26 6 0 5.138372 -0.425976 1.262436 27 6 0 4.132246 -0.415473 -0.932903 28 6 0 6.369737 -0.127345 0.707189 29 6 0 5.359249 -0.116850 -1.500657 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755720 0.335794 -1.260865 32 1 0 -1.480742 -1.969849 1.007721 33 1 0 -0.388573 1.150085 1.200263 34 1 0 -1.755649 0.368900 2.023099 35 1 0 -0.120342 -1.965573 -1.733708 36 1 0 -1.752280 -2.572957 -1.399080 37 1 0 -0.343099 -3.381673 -0.694401 38 1 0 -1.067924 1.334588 -1.263359 39 1 0 -2.718019 0.172070 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185770 -3.169057 42 1 0 -3.784172 1.870332 2.347760 43 1 0 3.092613 -1.056652 3.208757 44 1 0 -3.189261 4.403716 -0.904968 45 1 0 5.064156 -0.542800 2.339070 46 1 0 3.254114 -0.529237 -1.559046 47 1 0 7.242938 -0.013681 1.340668 48 1 0 5.451391 0.004633 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805431 4.562486 6.340301 2.859829 1.361122 8 N 6.986776 4.557884 5.835090 4.799753 2.196674 9 N 9.349131 12.933760 15.822808 9.619382 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340263 20 C 7.367369 4.114607 2.357881 4.143465 4.581702 21 C 5.764662 3.432087 5.731764 4.208778 1.345629 22 C 1.710343 6.015024 10.141190 5.030173 5.800985 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174379 6.776871 25 C 6.931856 5.058498 6.174877 4.064824 2.089907 26 C 4.687709 8.734153 12.415699 6.486361 7.792312 27 C 4.985255 8.162596 11.110692 5.013451 7.062867 28 C 6.062621 10.025129 13.530509 7.443754 8.886011 29 C 6.297771 9.529670 12.338187 6.196074 8.251312 30 C 6.763655 10.391966 13.503878 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899673 2.520366 5.199144 36 H 4.846318 3.914398 5.431923 3.124689 5.125770 37 H 3.964987 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954293 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638285 2.993188 5.760227 4.855196 2.130670 43 H 2.443860 6.819030 11.099272 6.059640 6.589888 44 H 7.884374 6.061359 6.605169 4.668718 3.130922 45 H 4.404922 8.662806 12.625256 6.917491 7.887826 46 H 4.928049 7.580801 10.212497 4.182397 6.530069 47 H 6.755821 10.860548 14.509655 8.450490 9.722053 48 H 7.127430 10.038846 12.483704 6.421631 8.673993 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134775 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254447 12.994398 2.566520 17 C 5.484111 3.630269 4.466479 12.256877 2.548566 18 C 1.377986 6.117525 7.906388 6.863403 4.428454 19 C 6.873154 5.025508 4.697248 14.280864 3.858740 20 C 6.819292 4.602645 4.890934 13.600077 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937070 7.764894 4.747997 23 C 7.395713 5.194962 4.979749 14.531265 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995508 9.863147 4.835585 6.807090 27 C 2.837544 6.984243 9.107194 4.835921 5.722689 28 C 4.879112 8.940690 10.899387 3.515398 7.935420 29 C 4.222036 8.044959 10.217622 3.514481 7.023149 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902048 1.933723 39 H 5.242481 3.558756 4.831007 11.546991 2.716234 40 H 7.614924 5.836485 5.196894 15.126218 4.719978 41 H 7.550323 5.200331 5.515137 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244696 9.945087 5.638848 7.038278 46 H 2.461208 6.384386 8.546404 5.654465 5.008875 47 H 5.844826 9.812661 11.704506 3.497562 8.886347 48 H 4.853920 8.325625 10.558201 3.495618 7.400940 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410253 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687957 8.310176 6.611820 4.721850 27 C 5.227209 6.046801 7.132298 5.283694 4.131877 28 C 7.355722 7.865982 9.434870 7.672174 5.972264 29 C 6.590918 7.326698 8.411077 6.556642 5.516104 30 C 7.549432 8.155161 9.488343 7.656319 6.313021 31 C 8.920861 9.493145 10.793831 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752527 8.532481 6.954340 4.842800 46 H 4.582425 5.548927 6.333395 4.472192 3.733568 47 H 8.292701 8.715871 10.397191 8.668037 6.866040 48 H 7.061069 7.838648 8.701076 6.855002 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126869 6.925435 4.114318 4.741019 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567565 4.128006 7.414803 5.156953 4.759502 26 C 9.124062 9.107345 2.503343 10.490293 10.477612 27 C 8.196839 7.623729 2.482315 9.483274 8.981918 28 C 10.336201 10.121195 3.772431 11.691629 11.500088 29 C 9.524189 8.803315 3.759334 10.793259 10.149286 30 C 10.525038 9.993443 4.270586 11.838559 11.359677 31 C 11.874154 11.218450 5.693912 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199187 4.727618 4.237007 5.201399 35 H 4.537547 3.777307 4.084653 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554957 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308340 4.620372 7.162574 3.951301 5.120880 43 H 7.562883 8.271687 2.221480 8.916126 9.540056 44 H 5.448912 4.657663 8.147962 5.913766 5.172896 45 H 9.206979 9.459189 2.733606 10.582731 10.810309 46 H 7.470486 6.707296 2.674824 8.704691 8.043932 47 H 11.248160 11.131653 4.647485 12.615486 12.512234 48 H 9.895991 8.927104 4.628949 11.105773 10.232504 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712757 8.830939 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242293 0.000000 26 C 8.987834 3.009791 11.079725 1.404609 9.261142 27 C 8.383467 3.777861 9.803426 1.404076 8.288667 28 C 10.113510 4.392486 12.197027 2.426405 10.192432 29 C 9.578546 4.954244 11.045005 2.426765 9.313693 30 C 10.390703 5.209824 12.190144 2.806816 10.223977 31 C 11.664533 6.608725 13.464014 4.230153 11.363385 32 H 4.769427 4.220664 4.865481 5.680619 5.927856 33 H 3.261329 3.777209 6.106376 4.773156 3.893322 34 H 2.650004 4.435859 5.188561 6.038417 4.135338 35 H 6.311346 4.899525 5.688369 4.867000 6.504528 36 H 5.949462 5.809681 4.298323 6.363784 6.447316 37 H 6.865268 4.714135 5.933335 5.295418 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386085 4.187151 40 H 4.582144 8.530581 2.162913 10.014828 5.867921 41 H 5.564915 9.384276 2.144976 9.807312 5.253717 42 H 1.081380 6.874145 4.810138 8.374909 3.149133 43 H 7.545667 1.080707 9.799141 2.937994 8.440743 44 H 3.132634 8.506046 5.764050 8.849786 1.081015 45 H 8.994397 2.702508 11.292811 2.164357 9.474330 46 H 7.865892 4.051424 8.926230 2.148217 7.687768 47 H 10.908169 5.048811 13.172240 3.409708 11.036680 48 H 10.015823 5.899598 11.226521 3.410439 9.561459 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747604 5.238241 6.895630 6.475921 7.220500 34 H 6.981258 6.634794 8.246198 7.954532 8.686312 35 H 6.245103 4.596586 7.173436 5.787746 6.985436 36 H 7.692482 6.284879 8.739826 7.524402 8.674141 37 H 6.527778 5.374378 7.590604 6.620113 7.638410 38 H 6.928012 5.496698 7.831930 6.593295 7.692801 39 H 8.741985 7.057258 9.649950 8.147038 9.392510 40 H 11.161267 10.312498 12.409282 11.648633 12.641716 41 H 11.164352 9.507793 12.112844 10.597618 11.862487 42 H 9.277000 8.868896 10.477788 10.117378 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867778 8.765262 10.700655 9.688518 10.625079 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311177 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707661 6.436887 41 H 13.012946 5.811267 6.567303 6.204104 5.484943 42 H 12.187948 4.674236 3.655899 2.544524 6.692996 43 H 6.607647 5.156944 4.585019 5.190726 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829688 5.821941 6.887727 6.744689 46 H 4.593653 5.575170 4.868581 6.223837 3.671583 47 H 2.674519 8.946509 7.721012 9.032533 8.214594 48 H 2.673212 8.049074 7.047584 8.556571 5.969370 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268854 4.181598 43 H 6.855971 5.696006 6.559568 8.254985 9.370029 44 H 7.140240 8.291999 3.748074 4.555454 6.653483 45 H 8.034868 6.819058 7.355576 9.204821 11.167893 46 H 5.409840 4.671611 4.716067 6.090200 9.581974 47 H 9.745258 8.545925 8.813014 10.686234 13.296657 48 H 7.740749 6.969873 6.781605 8.171280 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571464 9.171487 2.215260 10.154343 0.000000 46 H 8.520647 8.399912 4.799604 8.141187 4.297877 47 H 13.147745 11.232136 4.669340 11.549331 2.454356 48 H 10.575804 10.630530 6.335602 9.838759 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678519700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3085 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3063 372. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000004096 -0.000002157 2 9 -0.000000200 -0.000002980 -0.000002045 3 9 0.000000267 0.000001948 -0.000002388 4 8 0.000000129 0.000001810 0.000000704 5 7 -0.000000275 -0.000001540 0.000003040 6 7 0.000000038 -0.000000237 -0.000001219 7 7 -0.000000153 0.000000197 0.000004345 8 7 -0.000000375 -0.000001635 0.000005061 9 7 0.000000403 0.000003363 0.000002258 10 6 0.000000022 -0.000000003 -0.000000252 11 6 0.000000067 -0.000000449 -0.000002310 12 6 -0.000000203 -0.000001895 0.000001314 13 6 0.000000102 0.000000548 -0.000000805 14 6 0.000000289 0.000001470 -0.000003756 15 6 -0.000000251 -0.000001435 -0.000001776 16 6 -0.000000056 -0.000001003 -0.000001664 17 6 0.000000291 0.000002605 -0.000000563 18 6 0.000000137 -0.000001470 -0.000000787 19 6 0.000000072 -0.000000554 -0.000002233 20 6 0.000000258 0.000003094 -0.000001096 21 6 -0.000000359 -0.000002600 0.000003512 22 6 -0.000000251 -0.000003645 -0.000001277 23 6 0.000000213 0.000001488 -0.000001821 24 6 0.000000007 -0.000000480 -0.000000237 25 6 -0.000000206 0.000000034 0.000005519 26 6 -0.000000352 -0.000001752 0.000000163 27 6 0.000000193 0.000001718 0.000000287 28 6 -0.000000096 -0.000000749 0.000000942 29 6 0.000000122 0.000002691 0.000000721 30 6 0.000000185 0.000001514 0.000001025 31 6 -0.000000166 0.000002390 0.000001957 32 1 -0.000000006 -0.000001717 -0.000003199 33 1 -0.000000268 -0.000001967 0.000001960 34 1 -0.000000315 -0.000003364 0.000000502 35 1 0.000000363 0.000002723 -0.000002986 36 1 0.000000350 0.000002085 -0.000004178 37 1 0.000000307 0.000001053 -0.000005270 38 1 0.000000072 0.000001920 0.000002156 39 1 0.000000347 0.000003829 0.000000046 40 1 -0.000000037 -0.000001804 -0.000002867 41 1 0.000000451 0.000004698 -0.000000850 42 1 -0.000000453 -0.000004030 0.000002618 43 1 -0.000000427 -0.000004951 -0.000001109 44 1 -0.000000166 0.000001206 0.000006755 45 1 -0.000000281 -0.000003421 -0.000000003 46 1 0.000000275 0.000002666 -0.000000210 47 1 -0.000000175 -0.000001698 0.000001198 48 1 0.000000358 0.000004425 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000032 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -5.00D-12 DEPred=-1.09D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.17025385D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.116276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590380 2 9 0 -3.561666 -1.047578 1.718910 3 9 0 -6.947797 -0.992663 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410091 0.846409 9 7 0 8.794534 0.586769 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428438 0.829434 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035237 0.121278 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400445 2.371650 1.469804 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660448 -0.795983 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138367 -0.425959 1.262438 27 6 0 4.132250 -0.415490 -0.932904 28 6 0 6.369733 -0.127328 0.707192 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752281 -2.572954 -1.399086 37 1 0 -0.343100 -3.381673 -0.694408 38 1 0 -1.067925 1.334589 -1.263360 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975991 -1.370743 0.872264 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784169 1.870325 2.347763 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189263 4.403716 -0.904960 45 1 0 5.064147 -0.542768 2.339074 46 1 0 3.254121 -0.529267 -1.559050 47 1 0 7.242930 -0.013650 1.340673 48 1 0 5.451398 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945223 7 N 5.805430 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557875 5.835085 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312957 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432079 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776869 25 C 6.931855 5.058492 6.174873 4.064825 2.089907 26 C 4.687709 8.734149 12.415696 6.486356 7.792300 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025125 13.530507 7.443750 8.886000 29 C 6.297770 9.529672 12.338191 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326109 9.099923 31 C 8.182347 11.784567 14.765717 8.563968 10.370421 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442598 4.960447 6.899675 2.520366 5.199144 36 H 4.846318 3.914403 5.431925 3.124688 5.125770 37 H 3.964988 4.650943 7.072076 3.841345 5.918626 38 H 5.097643 4.559320 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878972 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993179 5.760224 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589885 44 H 7.884373 6.061352 6.605164 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887806 46 H 4.928049 7.580807 10.212504 4.182412 6.530087 47 H 6.755821 10.860542 14.509652 8.450483 9.722038 48 H 7.127429 10.038850 12.483711 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134772 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878727 2.539524 16 C 5.548921 4.139328 4.254441 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025505 4.697241 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600079 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512925 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979744 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995497 9.863134 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940680 10.899376 3.515398 7.935416 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016461 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242481 3.558760 4.831008 11.546993 2.716234 40 H 7.614924 5.836482 5.196885 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995552 4.713481 42 H 6.480817 3.238618 2.156113 13.287104 3.897774 43 H 3.361954 7.264600 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244676 9.945065 5.638848 7.038269 46 H 2.461208 6.384409 8.546425 5.654465 5.008885 47 H 5.844826 9.812645 11.704488 3.497562 8.886340 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295494 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160035 6.687946 8.310172 6.611824 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355722 7.865973 9.434867 7.672178 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488343 7.656319 6.313022 31 C 8.920861 9.493142 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752510 8.532474 6.954346 4.842800 46 H 4.582425 5.548940 6.333404 4.472186 3.733568 47 H 8.292701 8.715858 10.397186 8.668042 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126869 6.925432 4.114313 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147638 25 C 4.567560 4.128007 7.414802 5.156948 4.759501 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623734 2.482315 9.483278 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793263 10.149291 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334160 4.130796 3.813585 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308334 4.620371 7.162570 3.951295 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657663 8.147963 5.913760 5.172895 45 H 9.206972 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248155 11.131648 4.647485 12.615482 12.512230 48 H 9.895997 8.927111 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242292 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261130 27 C 8.383475 3.777860 9.803430 1.404076 8.288680 28 C 10.113499 4.392485 12.197025 2.426404 10.192422 29 C 9.578553 4.954243 11.045010 2.426765 9.313705 30 C 10.390702 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038411 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363785 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610776 7.203546 3.373312 7.386086 4.187154 40 H 4.582138 8.530580 2.162912 10.014827 5.867914 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874140 4.810135 8.374905 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849786 1.081015 45 H 8.994376 2.702508 11.292806 2.164357 9.474308 46 H 7.865909 4.051424 8.926238 2.148217 7.687792 47 H 10.908152 5.048811 13.172236 3.409707 11.036664 48 H 10.015837 5.899597 11.226528 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238247 6.895619 6.475925 7.220497 34 H 6.981246 6.634796 8.246188 7.954533 8.686307 35 H 6.245107 4.596584 7.173439 5.787745 6.985437 36 H 7.692486 6.284877 8.739829 7.524400 8.674142 37 H 6.527785 5.374373 7.590611 6.620108 7.638411 38 H 6.928005 5.496708 7.831924 6.593304 7.692803 39 H 8.741982 7.057264 9.649947 8.147044 9.392511 40 H 11.161263 10.312501 12.409280 11.648636 12.641716 41 H 11.164349 9.507798 12.112842 10.597623 11.862488 42 H 9.276988 8.868901 10.477777 10.117383 10.870165 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765277 10.700645 9.688532 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012949 5.811265 6.567304 6.204106 5.484943 42 H 12.187946 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821922 6.887709 6.744694 46 H 4.593653 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720997 9.032519 8.214598 48 H 2.673212 8.049073 7.047593 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182860 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268854 4.181590 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748075 4.555456 6.653476 45 H 8.034873 6.819070 7.355563 9.204815 11.167888 46 H 5.409834 4.671598 4.716087 6.090211 9.581980 47 H 9.745262 8.545934 8.813005 10.686229 13.296653 48 H 7.740745 6.969864 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571458 9.171466 2.215261 10.154322 0.000000 46 H 8.520656 8.399926 4.799604 8.141213 4.297877 47 H 13.147742 11.232119 4.669340 11.549314 2.454356 48 H 10.575813 10.630541 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680779383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000004106 -0.000002129 2 9 -0.000000186 -0.000003005 -0.000002071 3 9 0.000000291 0.000001954 -0.000002389 4 8 0.000000142 0.000001818 0.000000676 5 7 -0.000000320 -0.000001590 0.000003175 6 7 0.000000001 -0.000000245 -0.000001292 7 7 -0.000000110 0.000000232 0.000004225 8 7 -0.000000288 -0.000001712 0.000005125 9 7 0.000000329 0.000003325 0.000002293 10 6 0.000000045 0.000000033 -0.000000264 11 6 0.000000149 -0.000000502 -0.000002291 12 6 -0.000000176 -0.000001916 0.000001301 13 6 0.000000075 0.000000532 -0.000000765 14 6 0.000000270 0.000001468 -0.000003766 15 6 -0.000000232 -0.000001386 -0.000001722 16 6 -0.000000078 -0.000000997 -0.000001636 17 6 0.000000276 0.000002608 -0.000000602 18 6 0.000000211 -0.000001448 -0.000000728 19 6 0.000000112 -0.000000542 -0.000002239 20 6 0.000000262 0.000003096 -0.000001105 21 6 -0.000000466 -0.000002548 0.000003447 22 6 -0.000000303 -0.000003643 -0.000001323 23 6 0.000000177 0.000001471 -0.000001823 24 6 -0.000000002 -0.000000495 -0.000000234 25 6 -0.000000243 0.000000062 0.000005521 26 6 -0.000000464 -0.000001748 0.000000143 27 6 0.000000148 0.000001684 0.000000306 28 6 -0.000000138 -0.000000774 0.000001198 29 6 -0.000000057 0.000002649 0.000000632 30 6 0.000000130 0.000001491 0.000001013 31 6 0.000000172 0.000002511 0.000001810 32 1 -0.000000018 -0.000001728 -0.000003187 33 1 -0.000000262 -0.000001969 0.000001953 34 1 -0.000000322 -0.000003356 0.000000518 35 1 0.000000361 0.000002725 -0.000002981 36 1 0.000000359 0.000002085 -0.000004178 37 1 0.000000302 0.000001058 -0.000005271 38 1 0.000000077 0.000001934 0.000002155 39 1 0.000000353 0.000003832 0.000000056 40 1 -0.000000037 -0.000001806 -0.000002860 41 1 0.000000452 0.000004699 -0.000000851 42 1 -0.000000442 -0.000003995 0.000002606 43 1 -0.000000406 -0.000004956 -0.000001094 44 1 -0.000000161 0.000001201 0.000006756 45 1 -0.000000261 -0.000003439 -0.000000003 46 1 0.000000285 0.000002687 -0.000000220 47 1 -0.000000121 -0.000001697 0.000001188 48 1 0.000000392 0.000004447 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000040 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.59D-11 DEPred=-1.12D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.53433692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.677233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455634 2.590380 2 9 0 -3.561664 -1.047580 1.718911 3 9 0 -6.947798 -0.992664 -1.521978 4 8 0 -0.807761 0.398526 -1.194516 5 7 0 -2.257173 1.996787 0.867202 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030859 2.790811 -0.214907 8 7 0 -3.938692 3.410094 0.846406 9 7 0 8.794535 0.586772 -1.735843 10 6 0 -1.523914 -0.145691 -0.105721 11 6 0 -0.842179 -1.500841 0.250644 12 6 0 -1.428437 0.829435 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970282 15 6 0 0.517465 -1.308915 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439295 -0.162855 -1.786855 18 6 0 2.690350 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121281 20 6 0 -4.765946 -0.361746 -2.155276 21 6 0 -3.400443 2.371652 1.469801 22 6 0 2.418389 -1.093084 2.364940 23 6 0 -5.660450 -0.795984 -1.188867 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618147 -0.172207 26 6 0 5.138367 -0.425963 1.262439 27 6 0 4.132249 -0.415485 -0.932903 28 6 0 6.369733 -0.127332 0.707193 29 6 0 5.359253 -0.116861 -1.500656 30 6 0 6.491203 0.029709 -0.683631 31 6 0 7.755721 0.335796 -1.260861 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388569 1.150084 1.200258 34 1 0 -1.755644 0.368899 2.023097 35 1 0 -0.120341 -1.965572 -1.733714 36 1 0 -1.752280 -2.572955 -1.399088 37 1 0 -0.343101 -3.381673 -0.694409 38 1 0 -1.067926 1.334588 -1.263362 39 1 0 -2.718023 0.172071 -2.524617 40 1 0 -5.975989 -1.370745 0.872268 41 1 0 -5.105994 -0.185767 -3.169053 42 1 0 -3.784166 1.870329 2.347762 43 1 0 3.092611 -1.056659 3.208755 44 1 0 -3.189261 4.403716 -0.904965 45 1 0 5.064148 -0.542777 2.339074 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242931 -0.013657 1.340674 48 1 0 5.451397 0.004612 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429633 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497564 4.261838 6.304181 0.000000 5 N 4.899499 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382525 8.719663 3.123540 4.945222 7 N 5.805431 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933757 15.822813 9.619384 11.441339 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115644 6.372021 2.818553 5.004336 15 C 1.755668 4.177160 7.841857 2.980708 4.315827 16 C 5.210506 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342603 5.732920 19 C 6.533209 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015019 10.141187 5.030176 5.800983 23 C 7.481183 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679556 11.131351 5.174382 6.776868 25 C 6.931856 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734146 12.415697 6.486359 7.792301 27 C 4.985254 8.162595 11.110698 5.013458 7.062871 28 C 6.062620 10.025122 13.530508 7.443752 8.886000 29 C 6.297770 9.529669 12.338192 6.196080 8.251315 30 C 6.763654 10.391962 13.503881 7.326111 9.099921 31 C 8.182347 11.784565 14.765719 8.563969 10.370419 32 H 2.792844 2.384663 6.102700 3.303322 4.044355 33 H 3.169613 3.894517 7.417912 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899678 2.520366 5.199144 36 H 4.846318 3.914403 5.431927 3.124686 5.125770 37 H 3.964987 4.650941 7.072077 3.841344 5.918626 38 H 5.097645 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954288 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638281 2.993185 5.760224 4.855195 2.130670 43 H 2.443859 6.819024 11.099268 6.059642 6.589886 44 H 7.884374 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662797 12.625251 6.917487 7.887809 46 H 4.928049 7.580804 10.212505 4.182410 6.530081 47 H 6.755821 10.860540 14.509653 8.450487 9.722039 48 H 7.127429 10.038847 12.483713 6.421640 8.674001 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124868 2.269301 0.000000 9 N 7.620551 11.151690 13.295647 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661744 2.431686 3.608406 10.609161 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043012 2.541865 15 C 1.301415 4.944992 6.490494 8.878728 2.539524 16 C 5.548920 4.139330 4.254444 12.994398 2.566520 17 C 5.484112 3.630269 4.466477 12.256881 2.548566 18 C 1.377987 6.117524 7.906385 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280865 3.858739 20 C 6.819294 4.602645 4.890932 13.600083 3.841631 21 C 6.177424 2.211266 1.325404 12.734969 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531269 4.325160 24 C 2.452716 6.938482 8.890797 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343820 4.069052 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984250 9.107200 4.835922 5.722692 28 C 4.879112 8.940681 10.899376 3.515399 7.935417 29 C 4.222035 8.044965 10.217627 3.514481 7.023152 30 C 5.079138 8.970447 11.070263 2.592838 8.037838 31 C 6.469269 10.143878 12.274004 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112781 2.718785 4.223296 9.657505 2.161856 34 H 4.067214 3.309088 3.924177 11.201936 2.202354 35 H 2.752223 5.346029 7.080580 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015107 2.759811 37 H 3.183473 6.417009 7.837760 10.016463 3.494632 38 H 3.848572 2.036439 4.123123 9.902050 1.933723 39 H 5.242484 3.558757 4.831006 11.546997 2.716234 40 H 7.614923 5.836484 5.196889 15.126218 4.719977 41 H 7.550326 5.200331 5.515135 13.995557 4.713482 42 H 6.480816 3.238618 2.156113 13.287101 3.897775 43 H 3.361953 7.264602 8.658626 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604396 4.910120 45 H 4.100916 8.244680 9.945068 5.638848 7.038271 46 H 2.461208 6.384402 8.546418 5.654465 5.008882 47 H 5.844826 9.812648 11.704490 3.497563 8.886342 48 H 4.853919 8.325636 10.558212 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502997 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218648 19 C 4.455955 4.380362 2.452265 4.841405 5.842426 20 C 4.741512 4.805279 2.441113 4.652860 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641995 7.050093 5.295494 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687946 8.310173 6.611823 4.721850 27 C 5.227209 6.046803 7.132302 5.283693 4.131877 28 C 7.355722 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326699 8.411081 6.556640 5.516104 30 C 7.549432 8.155156 9.488344 7.656320 6.313022 31 C 8.920861 9.493141 10.793833 8.952485 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501936 1.090991 2.748682 36 H 2.167793 4.228175 2.671510 1.092981 3.441544 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741922 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628665 6.493764 41 H 5.621732 5.718035 3.426280 5.354586 7.007307 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752512 8.532475 6.954344 4.842800 46 H 4.582426 5.548935 6.333403 4.472188 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838651 8.701082 6.855000 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125674 2.427395 0.000000 21 C 3.402406 4.126868 6.925431 4.114315 4.741017 22 C 6.649688 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941820 7.779547 1.463872 9.287801 9.147640 25 C 4.567563 4.128005 7.414802 5.156950 4.759501 26 C 9.124057 9.107344 2.503342 10.490288 10.477611 27 C 8.196842 7.623736 2.482314 9.483277 8.981924 28 C 10.336197 10.121195 3.772430 11.691626 11.500089 29 C 9.524191 8.803322 3.759333 10.793262 10.149293 30 C 10.525038 9.993446 4.270586 11.838559 11.359682 31 C 11.874154 11.218454 5.693911 13.172234 12.572935 32 H 2.772184 3.861448 4.307438 4.003971 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199187 4.727612 4.237008 5.201400 35 H 4.537550 3.777310 4.084654 5.553792 4.932709 36 H 3.347200 2.967316 5.334160 4.130797 3.813587 37 H 4.554959 4.597896 4.284788 5.519394 5.551185 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082752 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308337 4.620370 7.162569 3.951297 5.120879 43 H 7.562879 8.271687 2.221480 8.916121 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172894 45 H 9.206972 9.459184 2.733605 10.582724 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043943 47 H 11.248155 11.131651 4.647484 12.615482 12.512233 48 H 9.895996 8.927113 4.628948 11.105779 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029084 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242291 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261131 27 C 8.383471 3.777860 9.803431 1.404076 8.288675 28 C 10.113498 4.392485 12.197026 2.426404 10.192422 29 C 9.578548 4.954243 11.045011 2.426765 9.313700 30 C 10.390699 5.209824 12.190147 2.806816 10.223975 31 C 11.664529 6.608725 13.464017 4.230153 11.363384 32 H 4.769426 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773151 3.893322 34 H 2.650004 4.435854 5.188561 6.038410 4.135338 35 H 6.311346 4.899525 5.688374 4.867001 6.504529 36 H 5.949462 5.809682 4.298326 6.363785 6.447315 37 H 6.865268 4.714136 5.933336 5.295421 7.529869 38 H 3.739829 5.586820 5.063216 5.681226 3.226182 39 H 4.610773 7.203549 3.373312 7.386089 4.187151 40 H 4.582141 8.530577 2.162912 10.014826 5.867917 41 H 5.564914 9.384276 2.144977 9.807316 5.253716 42 H 1.081380 6.874140 4.810135 8.374903 3.149133 43 H 7.545664 1.080707 9.799138 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849785 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474312 46 H 7.865903 4.051424 8.926239 2.148217 7.687784 47 H 10.908153 5.048811 13.172238 3.409708 11.036666 48 H 10.015831 5.899597 11.226529 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238242 6.895619 6.475920 7.220494 34 H 6.981246 6.634793 8.246187 7.954530 8.686305 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374375 7.590611 6.620111 7.638412 38 H 6.928008 5.496706 7.831927 6.593303 7.692803 39 H 8.741986 7.057267 9.649952 8.147046 9.392515 40 H 11.161262 10.312499 12.409278 11.648635 12.641715 41 H 11.164352 9.507801 12.112846 10.597627 11.862492 42 H 9.276987 8.868897 10.477776 10.117379 10.870162 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765272 10.700646 9.688527 10.625079 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546908 3.311180 0.000000 34 H 10.062382 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512855 1.773165 37 H 8.929242 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550981 4.312315 4.500840 4.652592 3.455864 40 H 14.000799 4.537016 6.138519 4.707662 6.436891 41 H 13.012953 5.811265 6.567303 6.204105 5.484947 42 H 12.187942 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156943 4.585018 5.190720 5.964662 44 H 11.681921 6.870206 4.781418 5.187345 7.118492 45 H 4.579955 6.829689 5.821924 6.887710 6.744692 46 H 4.593653 5.575169 4.868588 6.223841 3.671579 47 H 2.674520 8.946510 7.720998 9.032519 8.214598 48 H 2.673212 8.049073 7.047587 8.556572 5.969368 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805434 0.000000 39 H 3.120038 4.649625 2.380133 0.000000 40 H 4.944095 6.182859 5.997401 4.953125 0.000000 41 H 4.480942 6.246826 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559571 8.254987 9.370023 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819068 7.355568 9.204819 11.167886 46 H 5.409836 4.671603 4.716083 6.090212 9.581979 47 H 9.745262 8.545933 8.813008 10.686234 13.296651 48 H 7.740746 6.969868 6.781616 8.171291 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523206 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571461 9.171467 2.215260 10.154326 0.000000 46 H 8.520658 8.399921 4.799604 8.141206 4.297877 47 H 13.147746 11.232119 4.669340 11.549317 2.454356 48 H 10.575816 10.630535 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680522899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3057 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3063 372. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 -0.000004115 -0.000001986 2 9 -0.000000186 -0.000003003 -0.000001972 3 9 0.000000265 0.000001948 -0.000002384 4 8 0.000000131 0.000001830 0.000000714 5 7 -0.000000237 -0.000001564 0.000003020 6 7 -0.000000005 -0.000000237 -0.000001250 7 7 -0.000000215 0.000000165 0.000004404 8 7 -0.000000377 -0.000001610 0.000005051 9 7 0.000000193 0.000003312 0.000002359 10 6 -0.000000005 0.000000054 -0.000000272 11 6 0.000000050 -0.000000486 -0.000002353 12 6 -0.000000230 -0.000001839 0.000001299 13 6 0.000000075 0.000000550 -0.000000912 14 6 0.000000286 0.000001468 -0.000003783 15 6 0.000000069 -0.000001361 -0.000001865 16 6 0.000000013 -0.000000979 -0.000001693 17 6 0.000000243 0.000002596 -0.000000551 18 6 -0.000000229 -0.000001530 -0.000000896 19 6 0.000000014 -0.000000573 -0.000002216 20 6 0.000000346 0.000003101 -0.000001057 21 6 -0.000000313 -0.000002624 0.000003482 22 6 -0.000000291 -0.000003660 -0.000001178 23 6 0.000000210 0.000001509 -0.000001922 24 6 -0.000000066 -0.000000504 -0.000000191 25 6 -0.000000184 0.000000052 0.000005485 26 6 0.000000008 -0.000001693 0.000000246 27 6 0.000000192 0.000001758 -0.000000024 28 6 -0.000000057 -0.000000730 0.000000610 29 6 0.000000429 0.000002756 0.000000894 30 6 0.000000200 0.000001508 0.000001116 31 6 -0.000000194 0.000002383 0.000001968 32 1 -0.000000036 -0.000001745 -0.000003162 33 1 -0.000000250 -0.000001975 0.000001962 34 1 -0.000000318 -0.000003383 0.000000525 35 1 0.000000360 0.000002727 -0.000002966 36 1 0.000000350 0.000002090 -0.000004172 37 1 0.000000307 0.000001052 -0.000005264 38 1 0.000000089 0.000001906 0.000002155 39 1 0.000000327 0.000003814 0.000000083 40 1 -0.000000052 -0.000001812 -0.000002845 41 1 0.000000450 0.000004693 -0.000000828 42 1 -0.000000477 -0.000004038 0.000002647 43 1 -0.000000382 -0.000004950 -0.000001043 44 1 -0.000000174 0.000001219 0.000006752 45 1 -0.000000318 -0.000003435 0.000000062 46 1 0.000000217 0.000002651 -0.000000208 47 1 -0.000000262 -0.000001706 0.000001161 48 1 0.000000328 0.000004410 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000038 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 Trust test= 0.00D+00 RLast= 9.20D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.84706699D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 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-0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.143583D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992664 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410092 0.846408 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121278 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400446 2.371650 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369733 -0.127329 0.707192 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263360 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784169 1.870325 2.347763 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189263 4.403716 -0.904961 45 1 0 5.064148 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013652 1.340673 48 1 0 5.451398 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835086 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058494 6.174874 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486357 7.792301 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025125 13.530507 7.443750 8.886001 29 C 6.297770 9.529672 12.338191 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182346 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760224 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061354 6.605165 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887808 46 H 4.928049 7.580806 10.212504 4.182412 6.530087 47 H 6.755821 10.860542 14.509652 8.450484 9.722039 48 H 7.127429 10.038850 12.483711 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548920 4.139329 4.254443 12.994398 2.566520 17 C 5.484111 3.630270 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600080 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979745 14.531267 4.325160 24 C 2.452716 6.938484 8.890799 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515398 7.935416 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037838 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902050 1.933723 39 H 5.242482 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836483 5.196887 15.126218 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264600 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945066 5.638847 7.038270 46 H 2.461208 6.384408 8.546425 5.654464 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355721 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838656 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126869 6.925433 4.114314 4.741018 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567561 4.128006 7.414803 5.156949 4.759501 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121192 3.772430 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951296 5.120879 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248155 11.131649 4.647484 12.615482 12.512230 48 H 9.895996 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803430 1.404076 8.288680 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045009 2.426765 9.313705 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773153 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582139 8.530579 2.162912 10.014827 5.867916 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874140 4.810135 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926238 2.148217 7.687791 47 H 10.908153 5.048811 13.172237 3.409707 11.036665 48 H 10.015837 5.899597 11.226528 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238247 6.895620 6.475925 7.220497 34 H 6.981247 6.634797 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741983 7.057264 9.649948 8.147044 9.392512 40 H 11.161263 10.312500 12.409279 11.648635 12.641716 41 H 11.164350 9.507798 12.112842 10.597624 11.862489 42 H 9.276989 8.868902 10.477778 10.117383 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765277 10.700646 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399632 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000799 4.537018 6.138519 4.707662 6.436890 41 H 13.012949 5.811265 6.567304 6.204106 5.484944 42 H 12.187946 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821923 6.887711 6.744693 46 H 4.593652 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555455 6.653478 45 H 8.034873 6.819069 7.355564 9.204815 11.167888 46 H 5.409834 4.671598 4.716087 6.090211 9.581979 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740745 6.969864 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571458 9.171468 2.215261 10.154323 0.000000 46 H 8.520656 8.399926 4.799604 8.141213 4.297877 47 H 13.147742 11.232121 4.669340 11.549315 2.454356 48 H 10.575813 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680747241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000004128 -0.000002010 2 9 -0.000000179 -0.000003012 -0.000001982 3 9 0.000000269 0.000001947 -0.000002382 4 8 0.000000127 0.000001822 0.000000695 5 7 -0.000000272 -0.000001546 0.000003021 6 7 0.000000041 -0.000000256 -0.000001199 7 7 -0.000000147 0.000000176 0.000004349 8 7 -0.000000367 -0.000001631 0.000005073 9 7 0.000000121 0.000003283 0.000002391 10 6 0.000000011 0.000000053 -0.000000269 11 6 0.000000029 -0.000000500 -0.000002341 12 6 -0.000000228 -0.000001856 0.000001299 13 6 0.000000085 0.000000552 -0.000000866 14 6 0.000000279 0.000001466 -0.000003777 15 6 -0.000000015 -0.000001340 -0.000001875 16 6 -0.000000003 -0.000000971 -0.000001705 17 6 0.000000242 0.000002593 -0.000000567 18 6 -0.000000139 -0.000001501 -0.000000886 19 6 0.000000024 -0.000000570 -0.000002216 20 6 0.000000332 0.000003101 -0.000001063 21 6 -0.000000366 -0.000002603 0.000003491 22 6 -0.000000252 -0.000003640 -0.000001225 23 6 0.000000209 0.000001502 -0.000001897 24 6 -0.000000052 -0.000000507 -0.000000152 25 6 -0.000000198 0.000000021 0.000005525 26 6 -0.000000151 -0.000001714 0.000000257 27 6 0.000000111 0.000001714 0.000000075 28 6 -0.000000120 -0.000000758 0.000000950 29 6 0.000000142 0.000002695 0.000000705 30 6 0.000000008 0.000001456 0.000001191 31 6 0.000000419 0.000002554 0.000001682 32 1 -0.000000028 -0.000001738 -0.000003170 33 1 -0.000000252 -0.000001971 0.000001959 34 1 -0.000000319 -0.000003372 0.000000518 35 1 0.000000362 0.000002728 -0.000002973 36 1 0.000000355 0.000002087 -0.000004173 37 1 0.000000307 0.000001053 -0.000005264 38 1 0.000000085 0.000001912 0.000002164 39 1 0.000000333 0.000003820 0.000000073 40 1 -0.000000044 -0.000001810 -0.000002848 41 1 0.000000446 0.000004695 -0.000000839 42 1 -0.000000465 -0.000004014 0.000002631 43 1 -0.000000391 -0.000004954 -0.000001072 44 1 -0.000000169 0.000001202 0.000006758 45 1 -0.000000314 -0.000003442 0.000000025 46 1 0.000000245 0.000002669 -0.000000199 47 1 -0.000000183 -0.000001703 0.000001188 48 1 0.000000356 0.000004434 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000019 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 Trust test= 0.00D+00 RLast= 7.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.00128611D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.530054D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947797 -0.992665 -1.521981 4 8 0 -0.807761 0.398527 -1.194514 5 7 0 -2.257174 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794535 0.586769 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765945 -0.361746 -2.155278 21 6 0 -3.400445 2.371652 1.469802 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618147 -0.172206 26 6 0 5.138368 -0.425963 1.262439 27 6 0 4.132249 -0.415485 -0.932903 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116862 -1.500657 30 6 0 6.491203 0.029708 -0.683633 31 6 0 7.755721 0.335795 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150084 1.200260 34 1 0 -1.755645 0.368899 2.023098 35 1 0 -0.120341 -1.965572 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381673 -0.694408 38 1 0 -1.067926 1.334589 -1.263361 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975989 -1.370746 0.872266 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784168 1.870328 2.347762 43 1 0 3.092612 -1.056657 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064149 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242932 -0.013658 1.340673 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933758 15.822812 9.619384 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734148 12.415697 6.486359 7.792302 27 C 4.985254 8.162596 11.110697 5.013457 7.062873 28 C 6.062620 10.025124 13.530508 7.443752 8.886002 29 C 6.297770 9.529671 12.338191 6.196080 8.251317 30 C 6.763654 10.391964 13.503881 7.326110 9.099923 31 C 8.182347 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169612 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124687 5.125770 37 H 3.964987 4.650941 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993184 5.760225 4.855195 2.130670 43 H 2.443859 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917486 7.887811 46 H 4.928049 7.580805 10.212504 4.182409 6.530082 47 H 6.755821 10.860542 14.509653 8.450486 9.722041 48 H 7.127429 10.038848 12.483711 6.421640 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280865 3.858740 20 C 6.819293 4.602645 4.890932 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107201 4.835921 5.722692 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222036 8.044966 10.217628 3.514481 7.023152 30 C 5.079138 8.970449 11.070265 2.592837 8.037839 31 C 6.469269 10.143880 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242483 3.558757 4.831007 11.546995 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550325 5.200332 5.515136 13.995555 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897775 43 H 3.361954 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244681 9.945070 5.638848 7.038272 46 H 2.461208 6.384403 8.546419 5.654465 5.008882 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325638 10.558213 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046804 7.132302 5.283692 4.131877 28 C 7.355722 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326700 8.411080 6.556640 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313022 31 C 8.920861 9.493142 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582426 5.548936 6.333402 4.472188 3.733568 47 H 8.292700 8.715860 10.397188 8.668041 6.866040 48 H 7.061069 7.838653 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925432 4.114315 4.741018 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414802 5.156951 4.759501 26 C 9.124058 9.107344 2.503343 10.490289 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524191 8.803321 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347199 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162570 3.951297 5.120879 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172895 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043941 47 H 11.248156 11.131651 4.647485 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383472 3.777860 9.803430 1.404076 8.288676 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578550 4.954243 11.045010 2.426765 9.313701 30 C 10.390701 5.209824 12.190146 2.806816 10.223977 31 C 11.664531 6.608725 13.464016 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773153 3.893321 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586819 5.063217 5.681226 3.226183 39 H 4.610774 7.203548 3.373312 7.386087 4.187152 40 H 4.582141 8.530578 2.162912 10.014826 5.867918 41 H 5.564914 9.384276 2.144977 9.807315 5.253716 42 H 1.081380 6.874141 4.810136 8.374905 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474314 46 H 7.865905 4.051424 8.926237 2.148217 7.687785 47 H 10.908155 5.048811 13.172238 3.409707 11.036667 48 H 10.015833 5.899597 11.226528 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238244 6.895621 6.475922 7.220497 34 H 6.981248 6.634795 8.246189 7.954532 8.686308 35 H 6.245105 4.596585 7.173438 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527783 5.374374 7.590610 6.620110 7.638411 38 H 6.928007 5.496706 7.831927 6.593303 7.692803 39 H 8.741985 7.057265 9.649950 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597625 11.862491 42 H 9.276989 8.868899 10.477779 10.117381 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765273 10.700647 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550980 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567304 6.204105 5.484945 42 H 12.187945 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190721 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887713 6.744692 46 H 4.593653 5.575169 4.868590 6.223842 3.671579 47 H 2.674519 8.946510 7.721000 9.032521 8.214597 48 H 2.673212 8.049073 7.047589 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181594 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819067 7.355567 9.204818 11.167887 46 H 5.409836 4.671602 4.716083 6.090210 9.581978 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969867 6.781616 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171470 2.215260 10.154327 0.000000 46 H 8.520656 8.399922 4.799604 8.141206 4.297877 47 H 13.147745 11.232122 4.669340 11.549318 2.454356 48 H 10.575814 10.630537 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680124003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000004107 -0.000002062 2 9 -0.000000195 -0.000002995 -0.000002023 3 9 0.000000272 0.000001949 -0.000002387 4 8 0.000000133 0.000001819 0.000000699 5 7 -0.000000264 -0.000001560 0.000003053 6 7 0.000000070 -0.000000224 -0.000001213 7 7 -0.000000181 0.000000180 0.000004362 8 7 -0.000000357 -0.000001629 0.000005066 9 7 0.000000207 0.000003312 0.000002350 10 6 0.000000018 0.000000029 -0.000000255 11 6 0.000000065 -0.000000476 -0.000002322 12 6 -0.000000213 -0.000001868 0.000001305 13 6 0.000000082 0.000000540 -0.000000835 14 6 0.000000287 0.000001467 -0.000003771 15 6 -0.000000130 -0.000001402 -0.000001808 16 6 -0.000000043 -0.000000991 -0.000001675 17 6 0.000000274 0.000002604 -0.000000563 18 6 0.000000039 -0.000001484 -0.000000851 19 6 0.000000067 -0.000000557 -0.000002223 20 6 0.000000288 0.000003097 -0.000001085 21 6 -0.000000349 -0.000002618 0.000003487 22 6 -0.000000262 -0.000003644 -0.000001291 23 6 0.000000204 0.000001491 -0.000001858 24 6 -0.000000028 -0.000000496 -0.000000197 25 6 -0.000000210 0.000000057 0.000005496 26 6 -0.000000358 -0.000001749 0.000000161 27 6 0.000000120 0.000001703 0.000000279 28 6 -0.000000133 -0.000000782 0.000001147 29 6 -0.000000029 0.000002676 0.000000613 30 6 -0.000000000 0.000001463 0.000001143 31 6 0.000000424 0.000002540 0.000001687 32 1 -0.000000016 -0.000001731 -0.000003180 33 1 -0.000000257 -0.000001973 0.000001961 34 1 -0.000000317 -0.000003374 0.000000514 35 1 0.000000363 0.000002727 -0.000002979 36 1 0.000000351 0.000002088 -0.000004174 37 1 0.000000306 0.000001054 -0.000005267 38 1 0.000000082 0.000001918 0.000002154 39 1 0.000000343 0.000003825 0.000000061 40 1 -0.000000041 -0.000001807 -0.000002858 41 1 0.000000450 0.000004696 -0.000000843 42 1 -0.000000461 -0.000004022 0.000002623 43 1 -0.000000415 -0.000004952 -0.000001088 44 1 -0.000000169 0.000001210 0.000006757 45 1 -0.000000273 -0.000003424 -0.000000003 46 1 0.000000282 0.000002671 -0.000000212 47 1 -0.000000135 -0.000001689 0.000001180 48 1 0.000000396 0.000004437 0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 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 0.000000033 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 Trust test= 0.00D+00 RLast= 6.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.32077366D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.146838D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455633 2.590379 2 9 0 -3.561665 -1.047580 1.718910 3 9 0 -6.947797 -0.992663 -1.521981 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257174 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196055 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410091 0.846410 9 7 0 8.794536 0.586768 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250643 12 6 0 -1.428437 0.829434 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970283 15 6 0 0.517466 -1.308914 0.858053 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029994 19 6 0 -5.271853 -1.035238 0.121279 20 6 0 -4.765945 -0.361745 -2.155278 21 6 0 -3.400445 2.371650 1.469804 22 6 0 2.418389 -1.093082 2.364939 23 6 0 -5.660449 -0.795983 -1.188869 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172202 26 6 0 5.138366 -0.425956 1.262439 27 6 0 4.132251 -0.415493 -0.932904 28 6 0 6.369732 -0.127325 0.707193 29 6 0 5.359255 -0.116871 -1.500658 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755722 0.335794 -1.260862 32 1 0 -1.480742 -1.969851 1.007714 33 1 0 -0.388570 1.150084 1.200259 34 1 0 -1.755644 0.368897 2.023098 35 1 0 -0.120341 -1.965570 -1.733715 36 1 0 -1.752280 -2.572953 -1.399089 37 1 0 -0.343100 -3.381672 -0.694411 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872265 41 1 0 -5.105992 -0.185766 -3.169055 42 1 0 -3.784168 1.870324 2.347764 43 1 0 3.092611 -1.056658 3.208755 44 1 0 -3.189264 4.403716 -0.904959 45 1 0 5.064145 -0.542762 2.339075 46 1 0 3.254123 -0.529273 -1.559051 47 1 0 7.242929 -0.013644 1.340675 48 1 0 5.451401 0.004596 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123540 4.945223 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986772 4.557877 5.835086 4.799753 2.196674 9 N 9.349131 12.933759 15.822813 9.619385 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372021 2.818553 5.004336 15 C 1.755668 4.177161 7.841857 2.980708 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533209 2.340368 2.347532 4.869817 4.340261 20 C 7.367366 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015020 10.141187 5.030174 5.800981 23 C 7.481183 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931854 5.058493 6.174874 4.064825 2.089907 26 C 4.687708 8.734147 12.415696 6.486356 7.792298 27 C 4.985254 8.162598 11.110698 5.013461 7.062878 28 C 6.062620 10.025123 13.530507 7.443750 8.885998 29 C 6.297770 9.529672 12.338193 6.196082 8.251321 30 C 6.763654 10.391964 13.503881 7.326111 9.099923 31 C 8.182347 11.784567 14.765719 8.563970 10.370422 32 H 2.792844 2.384665 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960447 6.899677 2.520366 5.199144 36 H 4.846318 3.914404 5.431926 3.124687 5.125770 37 H 3.964988 4.650943 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954289 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638279 2.993180 5.760224 4.855195 2.130670 43 H 2.443859 6.819025 11.099269 6.059641 6.589884 44 H 7.884372 6.061353 6.605165 4.668718 3.130922 45 H 4.404922 8.662797 12.625250 6.917482 7.887802 46 H 4.928049 7.580808 10.212507 4.182416 6.530091 47 H 6.755821 10.860540 14.509652 8.450484 9.722035 48 H 7.127429 10.038850 12.483714 6.421645 8.674010 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539524 16 C 5.548920 4.139329 4.254442 12.994399 2.566520 17 C 5.484112 3.630270 4.466478 12.256881 2.548566 18 C 1.377987 6.117525 7.906386 6.863403 4.428453 19 C 6.873154 5.025505 4.697242 14.280865 3.858740 20 C 6.819293 4.602646 4.890932 13.600082 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937066 7.764894 4.747996 23 C 7.395714 5.194960 4.979745 14.531269 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343825 4.069052 26 C 3.742677 7.995495 9.863132 4.835586 6.807084 27 C 2.837544 6.984258 9.107207 4.835922 5.722695 28 C 4.879112 8.940679 10.899374 3.515399 7.935416 29 C 4.222035 8.044972 10.217634 3.514481 7.023154 30 C 5.079138 8.970450 11.070266 2.592838 8.037839 31 C 6.469270 10.143882 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067214 3.309088 3.924177 11.201937 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754220 11.015107 2.759811 37 H 3.183472 6.417010 7.837760 10.016461 3.494632 38 H 3.848572 2.036439 4.123124 9.902052 1.933723 39 H 5.242483 3.558759 4.831008 11.546996 2.716234 40 H 7.614924 5.836482 5.196886 15.126219 4.719977 41 H 7.550325 5.200332 5.515137 13.995556 4.713482 42 H 6.480816 3.238618 2.156113 13.287105 3.897774 43 H 3.361953 7.264600 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244672 9.945060 5.638848 7.038268 46 H 2.461208 6.384414 8.546430 5.654465 5.008887 47 H 5.844826 9.812643 11.704485 3.497563 8.886340 48 H 4.853919 8.325648 10.558223 3.495619 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820734 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218648 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982988 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641995 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687944 8.310172 6.611824 4.721850 27 C 5.227209 6.046807 7.132304 5.283691 4.131877 28 C 7.355721 7.865971 9.434867 7.672178 5.972264 29 C 6.590918 7.326703 8.411082 6.556638 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313022 31 C 8.920861 9.493143 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893960 4.204463 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621731 5.718035 3.426280 5.354584 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552553 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752507 8.532472 6.954346 4.842800 46 H 4.582425 5.548943 6.333406 4.472184 3.733568 47 H 8.292700 8.715855 10.397185 8.668043 6.866040 48 H 7.061069 7.838658 8.701085 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402404 4.126869 6.925431 4.114313 4.741018 22 C 6.649689 7.239832 1.376705 8.011066 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567561 4.128006 7.414802 5.156948 4.759501 26 C 9.124057 9.107342 2.503343 10.490288 10.477609 27 C 8.196843 7.623736 2.482314 9.483278 8.981925 28 C 10.336197 10.121193 3.772430 11.691626 11.500087 29 C 9.524193 8.803322 3.759333 10.793263 10.149293 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693912 13.172234 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199188 4.727612 4.237008 5.201401 35 H 4.537550 3.777308 4.084654 5.553791 4.932707 36 H 3.347200 2.967314 5.334160 4.130797 3.813586 37 H 4.554960 4.597895 4.284788 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308335 4.620371 7.162569 3.951295 5.120879 43 H 7.562880 8.271686 2.221480 8.916122 9.540055 44 H 5.448908 4.657663 8.147963 5.913761 5.172895 45 H 9.206970 9.459181 2.733605 10.582723 10.810302 46 H 7.470494 6.707309 2.674824 8.704699 8.043944 47 H 11.248154 11.131648 4.647485 12.615481 12.512230 48 H 9.895998 8.927115 4.628948 11.105781 10.232515 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712755 8.830936 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218759 8.242293 0.000000 26 C 8.987819 3.009791 11.079722 1.404608 9.261128 27 C 8.383477 3.777860 9.803431 1.404076 8.288683 28 C 10.113497 4.392485 12.197025 2.426404 10.192420 29 C 9.578555 4.954243 11.045011 2.426765 9.313708 30 C 10.390702 5.209824 12.190147 2.806816 10.223979 31 C 11.664532 6.608725 13.464017 4.230154 11.363389 32 H 4.769425 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773152 3.893321 34 H 2.650004 4.435852 5.188562 6.038410 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504529 36 H 5.949461 5.809682 4.298325 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586819 5.063216 5.681227 3.226183 39 H 4.610775 7.203547 3.373312 7.386087 4.187153 40 H 4.582138 8.530578 2.162912 10.014826 5.867915 41 H 5.564915 9.384275 2.144977 9.807315 5.253717 42 H 1.081380 6.874139 4.810135 8.374904 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994371 2.702508 11.292804 2.164357 9.474304 46 H 7.865913 4.051424 8.926240 2.148217 7.687797 47 H 10.908149 5.048811 13.172236 3.409708 11.036661 48 H 10.015841 5.899597 11.226530 3.410439 9.561485 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404924 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747589 5.238248 6.895617 6.475926 7.220496 34 H 6.981244 6.634796 8.246186 7.954533 8.686307 35 H 6.245106 4.596583 7.173439 5.787744 6.985436 36 H 7.692486 6.284876 8.739829 7.524399 8.674142 37 H 6.527786 5.374371 7.590612 6.620107 7.638411 38 H 6.928004 5.496711 7.831924 6.593307 7.692804 39 H 8.741983 7.057267 9.649949 8.147047 9.392514 40 H 11.161262 10.312501 12.409278 11.648636 12.641716 41 H 11.164350 9.507801 12.112843 10.597626 11.862491 42 H 9.276984 8.868903 10.477775 10.117384 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867764 8.765281 10.700644 9.688536 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311180 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550981 4.312314 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436891 41 H 13.012952 5.811264 6.567304 6.204106 5.484945 42 H 12.187946 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156943 4.585017 5.190719 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579955 6.829689 5.821918 6.887705 6.744694 46 H 4.593653 5.575168 4.868598 6.223847 3.671576 47 H 2.674520 8.946510 7.720994 9.032516 8.214599 48 H 2.673212 8.049073 7.047595 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944095 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559569 8.254985 9.370024 44 H 7.140238 8.291999 3.748075 4.555456 6.653477 45 H 8.034874 6.819072 7.355561 9.204814 11.167885 46 H 5.409833 4.671595 4.716092 6.090215 9.581981 47 H 9.745263 8.545936 8.813004 10.686230 13.296651 48 H 7.740744 6.969862 6.781624 8.171293 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523205 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571458 9.171461 2.215261 10.154317 0.000000 46 H 8.520660 8.399929 4.799604 8.141220 4.297877 47 H 13.147743 11.232116 4.669340 11.549311 2.454356 48 H 10.575817 10.630544 6.335601 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680681505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2825 2625. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004130 -0.000001952 2 9 -0.000000168 -0.000003026 -0.000001934 3 9 0.000000267 0.000001946 -0.000002379 4 8 0.000000136 0.000001826 0.000000702 5 7 -0.000000222 -0.000001573 0.000003024 6 7 -0.000000023 -0.000000259 -0.000001234 7 7 -0.000000159 0.000000170 0.000004351 8 7 -0.000000333 -0.000001616 0.000005042 9 7 0.000000105 0.000003277 0.000002402 10 6 0.000000010 0.000000058 -0.000000280 11 6 0.000000012 -0.000000507 -0.000002359 12 6 -0.000000235 -0.000001836 0.000001294 13 6 0.000000082 0.000000561 -0.000000921 14 6 0.000000279 0.000001467 -0.000003789 15 6 0.000000134 -0.000001307 -0.000001913 16 6 0.000000021 -0.000000961 -0.000001726 17 6 0.000000209 0.000002586 -0.000000570 18 6 -0.000000384 -0.000001545 -0.000000940 19 6 -0.000000010 -0.000000581 -0.000002197 20 6 0.000000373 0.000003104 -0.000001039 21 6 -0.000000391 -0.000002592 0.000003474 22 6 -0.000000289 -0.000003661 -0.000001105 23 6 0.000000216 0.000001519 -0.000001966 24 6 -0.000000040 -0.000000508 -0.000000129 25 6 -0.000000240 0.000000034 0.000005547 26 6 0.000000166 -0.000001652 0.000000294 27 6 0.000000192 0.000001755 -0.000000176 28 6 -0.000000055 -0.000000706 0.000000509 29 6 0.000000548 0.000002759 0.000000915 30 6 0.000000098 0.000001470 0.000001215 31 6 -0.000000098 0.000002434 0.000001909 32 1 -0.000000038 -0.000001747 -0.000003155 33 1 -0.000000245 -0.000001976 0.000001960 34 1 -0.000000323 -0.000003381 0.000000535 35 1 0.000000360 0.000002729 -0.000002965 36 1 0.000000356 0.000002089 -0.000004170 37 1 0.000000306 0.000001055 -0.000005261 38 1 0.000000087 0.000001910 0.000002161 39 1 0.000000321 0.000003813 0.000000092 40 1 -0.000000052 -0.000001815 -0.000002837 41 1 0.000000448 0.000004691 -0.000000824 42 1 -0.000000471 -0.000004023 0.000002650 43 1 -0.000000363 -0.000004952 -0.000001039 44 1 -0.000000164 0.000001201 0.000006758 45 1 -0.000000349 -0.000003456 0.000000074 46 1 0.000000188 0.000002658 -0.000000201 47 1 -0.000000288 -0.000001721 0.000001155 48 1 0.000000309 0.000004418 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000049 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.36869642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.039086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047583 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707190 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870328 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064150 -0.542778 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451396 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776871 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886005 29 C 6.297770 9.529671 12.338189 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059639 6.589886 44 H 7.884372 6.061358 6.605168 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887814 46 H 4.928049 7.580805 10.212502 4.182408 6.530082 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038849 12.483708 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217629 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924178 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836485 5.196891 15.126218 4.719977 41 H 7.550324 5.200332 5.515135 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244683 9.945073 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853920 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126868 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567564 4.128006 7.414802 5.156952 4.759502 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620370 7.162573 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657662 8.147962 5.913765 5.172895 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803428 1.404076 8.288676 28 C 10.113504 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045008 2.426765 9.313701 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865905 4.051424 8.926235 2.148217 7.687784 47 H 10.908159 5.048811 13.172238 3.409708 11.036670 48 H 10.015834 5.899597 11.226525 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475925 7.220500 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620109 7.638410 38 H 6.928007 5.496705 7.831926 6.593302 7.692803 39 H 8.741983 7.057263 9.649949 8.147042 9.392511 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276994 8.868901 10.477783 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765272 10.700648 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681922 6.870207 4.781418 5.187346 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744691 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721003 9.032526 8.214596 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555453 6.653482 45 H 8.034871 6.819066 7.355567 9.204817 11.167890 46 H 5.409835 4.671601 4.716081 6.090208 9.581977 47 H 9.745260 8.545930 8.813008 10.686231 13.296654 48 H 7.740745 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171475 2.215261 10.154329 0.000000 46 H 8.520653 8.399923 4.799604 8.141205 4.297877 47 H 13.147743 11.232127 4.669340 11.549319 2.454356 48 H 10.575810 10.630539 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679545896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2281 95. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 -0.000004115 -0.000002004 2 9 -0.000000184 -0.000003006 -0.000001937 3 9 0.000000253 0.000001944 -0.000002382 4 8 0.000000118 0.000001822 0.000000716 5 7 -0.000000222 -0.000001536 0.000002949 6 7 0.000000018 -0.000000239 -0.000001218 7 7 -0.000000199 0.000000148 0.000004427 8 7 -0.000000388 -0.000001580 0.000005018 9 7 0.000000089 0.000003288 0.000002406 10 6 -0.000000004 0.000000038 -0.000000267 11 6 -0.000000004 -0.000000474 -0.000002359 12 6 -0.000000238 -0.000001837 0.000001305 13 6 0.000000095 0.000000561 -0.000000917 14 6 0.000000289 0.000001469 -0.000003774 15 6 0.000000044 -0.000001362 -0.000001890 16 6 0.000000024 -0.000000963 -0.000001746 17 6 0.000000240 0.000002590 -0.000000538 18 6 -0.000000290 -0.000001544 -0.000000902 19 6 -0.000000015 -0.000000583 -0.000002204 20 6 0.000000354 0.000003101 -0.000001047 21 6 -0.000000313 -0.000002633 0.000003521 22 6 -0.000000279 -0.000003659 -0.000001138 23 6 0.000000232 0.000001517 -0.000001925 24 6 -0.000000069 -0.000000506 -0.000000157 25 6 -0.000000197 0.000000025 0.000005522 26 6 0.000000090 -0.000001685 0.000000338 27 6 0.000000153 0.000001754 -0.000000113 28 6 -0.000000065 -0.000000719 0.000000559 29 6 0.000000454 0.000002754 0.000000881 30 6 0.000000056 0.000001471 0.000001223 31 6 0.000000121 0.000002459 0.000001811 32 1 -0.000000023 -0.000001739 -0.000003168 33 1 -0.000000251 -0.000001970 0.000001965 34 1 -0.000000318 -0.000003382 0.000000515 35 1 0.000000361 0.000002726 -0.000002972 36 1 0.000000350 0.000002087 -0.000004172 37 1 0.000000309 0.000001050 -0.000005263 38 1 0.000000086 0.000001905 0.000002161 39 1 0.000000322 0.000003814 0.000000077 40 1 -0.000000047 -0.000001812 -0.000002845 41 1 0.000000445 0.000004693 -0.000000831 42 1 -0.000000475 -0.000004040 0.000002646 43 1 -0.000000382 -0.000004948 -0.000001064 44 1 -0.000000171 0.000001208 0.000006757 45 1 -0.000000353 -0.000003443 0.000000058 46 1 0.000000198 0.000002648 -0.000000189 47 1 -0.000000260 -0.000001713 0.000001193 48 1 0.000000306 0.000004413 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000032 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.09D-11 DEPred=-1.04D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.11686069D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 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0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.984832D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590383 2 9 0 -3.561668 -1.047581 1.718909 3 9 0 -6.947794 -0.992666 -1.521989 4 8 0 -0.807759 0.398529 -1.194510 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938697 3.410092 0.846408 9 7 0 8.794534 0.586765 -1.735849 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121275 20 6 0 -4.765941 -0.361746 -2.155281 21 6 0 -3.400449 2.371650 1.469803 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188874 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172202 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132249 -0.415488 -0.932905 28 6 0 6.369735 -0.127332 0.707189 29 6 0 5.359253 -0.116865 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260866 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200265 34 1 0 -1.755649 0.368898 2.023100 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572954 -1.399083 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067925 1.334591 -1.263357 39 1 0 -2.718018 0.172072 -2.524616 40 1 0 -5.975991 -1.370747 0.872260 41 1 0 -5.105987 -0.185767 -3.169058 42 1 0 -3.784173 1.870325 2.347762 43 1 0 3.092613 -1.056652 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064150 -0.542773 2.339072 46 1 0 3.254120 -0.529262 -1.559050 47 1 0 7.242933 -0.013657 1.340669 48 1 0 5.451397 0.004606 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805428 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933761 15.822808 9.619382 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291713 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030172 5.800983 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679560 11.131350 5.174379 6.776872 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792305 27 C 4.985254 8.162599 11.110694 5.013456 7.062877 28 C 6.062621 10.025128 13.530507 7.443750 8.886005 29 C 6.297770 9.529673 12.338188 6.196079 8.251321 30 C 6.763654 10.391967 13.503878 7.326109 9.099926 31 C 8.182347 11.784569 14.765715 8.563967 10.370425 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954294 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819031 11.099271 6.059638 6.589886 44 H 7.884371 6.061355 6.605166 4.668718 3.130922 45 H 4.404923 8.662804 12.625253 6.917483 7.887813 46 H 4.928049 7.580807 10.212500 4.182409 6.530086 47 H 6.755821 10.860546 14.509652 8.450484 9.722044 48 H 7.127429 10.038850 12.483707 6.421639 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256876 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444845 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938485 8.890802 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995501 9.863140 4.835584 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940684 10.899382 3.515398 7.935418 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970451 11.070269 2.592837 8.037839 31 C 6.469269 10.143882 12.274011 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016458 3.494632 38 H 3.848571 2.036439 4.123124 9.902049 1.933723 39 H 5.242480 3.558758 4.831008 11.546990 2.716234 40 H 7.614925 5.836483 5.196889 15.126219 4.719978 41 H 7.550323 5.200332 5.515137 13.995548 4.713481 42 H 6.480820 3.238618 2.156113 13.287109 3.897775 43 H 3.361954 7.264599 8.658627 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100917 8.244681 9.945072 5.638847 7.038272 46 H 2.461208 6.384406 8.546423 5.654464 5.008883 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326705 8.411080 6.556639 5.516105 30 C 7.549432 8.155162 9.488343 7.656318 6.313021 31 C 8.920860 9.493146 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548940 6.333401 4.472186 3.733568 47 H 8.292701 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838658 8.701081 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126869 6.925435 4.114315 4.741019 22 C 6.649692 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124061 9.107342 2.503344 10.490291 10.477609 27 C 8.196842 7.623732 2.482315 9.483277 8.981920 28 C 10.336199 10.121192 3.772431 11.691628 11.500085 29 C 9.524192 8.803318 3.759334 10.793262 10.149288 30 C 10.525039 9.993442 4.270586 11.838559 11.359677 31 C 11.874155 11.218449 5.693911 13.172233 12.572929 32 H 2.772186 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727617 4.237008 5.201400 35 H 4.537547 3.777305 4.084654 5.553788 4.932704 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020590 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620371 7.162574 3.951297 5.120879 43 H 7.562883 8.271686 2.221480 8.916126 9.540056 44 H 5.448910 4.657663 8.147963 5.913763 5.172895 45 H 9.206975 9.459183 2.733606 10.582728 10.810304 46 H 7.470491 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131648 4.647485 12.615484 12.512229 48 H 9.895995 8.927108 4.628948 11.105777 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987828 3.009792 11.079723 1.404609 9.261134 27 C 8.383477 3.777861 9.803428 1.404076 8.288679 28 C 10.113505 4.392486 12.197025 2.426404 10.192426 29 C 9.578555 4.954244 11.045007 2.426765 9.313705 30 C 10.390706 5.209824 12.190144 2.806816 10.223980 31 C 11.664535 6.608725 13.464013 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773157 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298322 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586816 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386084 4.187153 40 H 4.582140 8.530582 2.162913 10.014828 5.867917 41 H 5.564915 9.384275 2.144976 9.807311 5.253717 42 H 1.081380 6.874143 4.810136 8.374910 3.149133 43 H 7.545665 1.080707 9.799140 2.937995 8.440742 44 H 3.132634 8.506044 5.764048 8.849787 1.081015 45 H 8.994383 2.702509 11.292808 2.164357 9.474314 46 H 7.865909 4.051424 8.926235 2.148217 7.687789 47 H 10.908159 5.048811 13.172237 3.409707 11.036669 48 H 10.015838 5.899597 11.226524 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238250 6.895625 6.475928 7.220501 34 H 6.981253 6.634799 8.246194 7.954537 8.686312 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374372 7.590608 6.620107 7.638409 38 H 6.928006 5.496706 7.831925 6.593303 7.692802 39 H 8.741981 7.057261 9.649946 8.147041 9.392509 40 H 11.161266 10.312500 12.409282 11.648635 12.641716 41 H 11.164348 9.507795 12.112840 10.597620 11.862485 42 H 9.276994 8.868904 10.477784 10.117386 10.870170 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867769 8.765276 10.700648 9.688531 10.625083 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312316 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012945 5.811267 6.567304 6.204106 5.484941 42 H 12.187950 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190724 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821928 6.887717 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721003 9.032526 8.214596 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559566 8.254984 9.370029 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819067 7.355565 9.204815 11.167891 46 H 5.409834 4.671598 4.716084 6.090206 9.581978 47 H 9.745261 8.545931 8.813006 10.686228 13.296655 48 H 7.740744 6.969864 6.781617 8.171285 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171475 2.215261 10.154326 0.000000 46 H 8.520651 8.399926 4.799604 8.141210 4.297877 47 H 13.147741 11.232127 4.669341 11.549318 2.454356 48 H 10.575808 10.630543 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679498037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004116 -0.000002055 2 9 -0.000000185 -0.000003010 -0.000001994 3 9 0.000000257 0.000001946 -0.000002388 4 8 0.000000125 0.000001833 0.000000706 5 7 -0.000000270 -0.000001513 0.000002997 6 7 0.000000024 -0.000000243 -0.000001236 7 7 -0.000000161 0.000000155 0.000004373 8 7 -0.000000393 -0.000001620 0.000005094 9 7 0.000000236 0.000003311 0.000002339 10 6 0.000000020 0.000000037 -0.000000277 11 6 0.000000041 -0.000000486 -0.000002330 12 6 -0.000000219 -0.000001848 0.000001307 13 6 0.000000080 0.000000546 -0.000000851 14 6 0.000000282 0.000001466 -0.000003773 15 6 -0.000000059 -0.000001364 -0.000001821 16 6 -0.000000013 -0.000000970 -0.000001710 17 6 0.000000257 0.000002594 -0.000000558 18 6 -0.000000114 -0.000001502 -0.000000868 19 6 0.000000044 -0.000000569 -0.000002197 20 6 0.000000318 0.000003102 -0.000001074 21 6 -0.000000354 -0.000002641 0.000003505 22 6 -0.000000281 -0.000003654 -0.000001197 23 6 0.000000221 0.000001502 -0.000001896 24 6 -0.000000035 -0.000000501 -0.000000164 25 6 -0.000000169 0.000000021 0.000005495 26 6 -0.000000088 -0.000001701 0.000000273 27 6 0.000000170 0.000001730 0.000000008 28 6 -0.000000088 -0.000000729 0.000000762 29 6 0.000000309 0.000002714 0.000000804 30 6 0.000000134 0.000001488 0.000001110 31 6 -0.000000032 0.000002447 0.000001884 32 1 -0.000000021 -0.000001732 -0.000003176 33 1 -0.000000261 -0.000001978 0.000001959 34 1 -0.000000320 -0.000003373 0.000000523 35 1 0.000000361 0.000002726 -0.000002976 36 1 0.000000358 0.000002086 -0.000004172 37 1 0.000000307 0.000001055 -0.000005265 38 1 0.000000084 0.000001903 0.000002157 39 1 0.000000331 0.000003822 0.000000070 40 1 -0.000000043 -0.000001810 -0.000002850 41 1 0.000000447 0.000004695 -0.000000836 42 1 -0.000000463 -0.000004010 0.000002624 43 1 -0.000000386 -0.000004951 -0.000001078 44 1 -0.000000172 0.000001212 0.000006755 45 1 -0.000000326 -0.000003447 0.000000029 46 1 0.000000228 0.000002667 -0.000000193 47 1 -0.000000225 -0.000001715 0.000001194 48 1 0.000000321 0.000004427 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000015 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 Trust test= 0.00D+00 RLast= 5.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.51402769D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 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=-2.209508D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590384 2 9 0 -3.561667 -1.047582 1.718909 3 9 0 -6.947794 -0.992667 -1.521988 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257177 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410094 0.846405 9 7 0 8.794533 0.586767 -1.735849 10 6 0 -1.523915 -0.145690 -0.105717 11 6 0 -0.842178 -1.500839 0.250648 12 6 0 -1.428441 0.829436 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970276 15 6 0 0.517466 -1.308912 0.858057 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121275 20 6 0 -4.765941 -0.361747 -2.155280 21 6 0 -3.400448 2.371652 1.469801 22 6 0 2.418391 -1.093079 2.364942 23 6 0 -5.660447 -0.795986 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172206 26 6 0 5.138371 -0.425969 1.262437 27 6 0 4.132248 -0.415480 -0.932904 28 6 0 6.369736 -0.127339 0.707189 29 6 0 5.359251 -0.116858 -1.500658 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335793 -1.260866 32 1 0 -1.480742 -1.969849 1.007720 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755650 0.368899 2.023099 35 1 0 -0.120342 -1.965572 -1.733709 36 1 0 -1.752280 -2.572956 -1.399081 37 1 0 -0.343099 -3.381672 -0.694403 38 1 0 -1.067924 1.334590 -1.263358 39 1 0 -2.718018 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872260 41 1 0 -5.105987 -0.185768 -3.169058 42 1 0 -3.784173 1.870329 2.347761 43 1 0 3.092614 -1.056652 3.208757 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064153 -0.542787 2.339071 46 1 0 3.254117 -0.529249 -1.559048 47 1 0 7.242935 -0.013669 1.340668 48 1 0 5.451393 0.004619 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899499 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123537 4.945225 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986775 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933760 15.822807 9.619381 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372018 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291713 9.970759 4.342600 5.732923 19 C 6.533214 2.340368 2.347532 4.869817 4.340262 20 C 7.367369 4.114607 2.357881 4.143465 4.581702 21 C 5.764662 3.432086 5.731764 4.208778 1.345629 22 C 1.710343 6.015025 10.141190 5.030173 5.800985 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679560 11.131350 5.174379 6.776872 25 C 6.931855 5.058497 6.174877 4.064824 2.089907 26 C 4.687709 8.734154 12.415698 6.486359 7.792309 27 C 4.985254 8.162597 11.110693 5.013453 7.062872 28 C 6.062621 10.025129 13.530508 7.443751 8.886008 29 C 6.297770 9.529672 12.338187 6.196076 8.251317 30 C 6.763654 10.391966 13.503878 7.326108 9.099926 31 C 8.182347 11.784568 14.765714 8.563966 10.370424 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899672 2.520366 5.199144 36 H 4.846318 3.914398 5.431923 3.124690 5.125770 37 H 3.964988 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954294 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638285 2.993187 5.760226 4.855195 2.130671 43 H 2.443860 6.819031 11.099272 6.059639 6.589888 44 H 7.884373 6.061358 6.605168 4.668718 3.130922 45 H 4.404922 8.662806 12.625255 6.917487 7.887820 46 H 4.928049 7.580804 10.212498 4.182403 6.530078 47 H 6.755821 10.860547 14.509654 8.450486 9.722049 48 H 7.127429 10.038848 12.483705 6.421635 8.674000 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134775 11.886604 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994398 2.566520 17 C 5.484110 3.630269 4.466479 12.256876 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697247 14.280863 3.858740 20 C 6.819292 4.602645 4.890934 13.600076 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531264 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995505 9.863144 4.835584 6.807088 27 C 2.837544 6.984249 9.107200 4.835921 5.722691 28 C 4.879112 8.940687 10.899385 3.515398 7.935419 29 C 4.222036 8.044964 10.217627 3.514480 7.023151 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938223 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816441 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848570 2.036438 4.123123 9.902048 1.933723 39 H 5.242480 3.558757 4.831007 11.546990 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550323 5.200331 5.515137 13.995548 4.713481 42 H 6.480820 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100917 8.244689 9.945080 5.638847 7.038275 46 H 2.461208 6.384396 8.546414 5.654464 5.008879 47 H 5.844826 9.812656 11.704501 3.497562 8.886344 48 H 4.853919 8.325633 10.558209 3.495618 7.400943 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410253 22 C 3.907405 4.485448 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687955 8.310175 6.611822 4.721851 27 C 5.227209 6.046805 7.132300 5.283693 4.131877 28 C 7.355722 7.865981 9.434869 7.672175 5.972264 29 C 6.590918 7.326702 8.411078 6.556640 5.516105 30 C 7.549432 8.155162 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337518 6.752522 8.532479 6.954342 4.842800 46 H 4.582425 5.548934 6.333398 4.472189 3.733568 47 H 8.292700 8.715868 10.397189 8.668038 6.866040 48 H 7.061069 7.838653 8.701078 6.855000 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126869 6.925435 4.114317 4.741019 22 C 6.649692 7.239833 1.376705 8.011070 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124062 9.107344 2.503344 10.490292 10.477610 27 C 8.196841 7.623730 2.482315 9.483275 8.981918 28 C 10.336200 10.121193 3.772431 11.691629 11.500086 29 C 9.524190 8.803316 3.759334 10.793260 10.149286 30 C 10.525038 9.993442 4.270586 11.838559 11.359677 31 C 11.874154 11.218449 5.693911 13.172232 12.572929 32 H 2.772186 3.861450 4.307438 4.003973 4.835608 33 H 4.134300 4.466943 3.700101 5.457682 5.718974 34 H 2.952151 4.199187 4.727618 4.237007 5.201399 35 H 4.537546 3.777306 4.084654 5.553787 4.932704 36 H 3.347195 2.967316 5.334159 4.130792 3.813586 37 H 4.554957 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935053 5.020590 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308339 4.620372 7.162574 3.951300 5.120880 43 H 7.562884 8.271687 2.221480 8.916126 9.540056 44 H 5.448912 4.657663 8.147963 5.913765 5.172895 45 H 9.206978 9.459186 2.733606 10.582729 10.810307 46 H 7.470488 6.707299 2.674824 8.704693 8.043934 47 H 11.248159 11.131650 4.647485 12.615485 12.512231 48 H 9.895993 8.927105 4.628948 11.105774 10.232505 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712757 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664246 5.218762 8.242293 0.000000 26 C 8.987832 3.009792 11.079725 1.404609 9.261138 27 C 8.383472 3.777861 9.803426 1.404076 8.288673 28 C 10.113508 4.392486 12.197026 2.426404 10.192429 29 C 9.578551 4.954244 11.045006 2.426765 9.313698 30 C 10.390705 5.209824 12.190144 2.806816 10.223978 31 C 11.664534 6.608725 13.464013 4.230153 11.363387 32 H 4.769426 4.220665 4.865482 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773157 3.893322 34 H 2.650004 4.435859 5.188561 6.038417 4.135338 35 H 6.311346 4.899525 5.688369 4.867000 6.504528 36 H 5.949462 5.809682 4.298322 6.363784 6.447316 37 H 6.865268 4.714135 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610774 7.203546 3.373311 7.386084 4.187151 40 H 4.582143 8.530582 2.162913 10.014828 5.867920 41 H 5.564915 9.384276 2.144976 9.807312 5.253717 42 H 1.081380 6.874145 4.810137 8.374910 3.149133 43 H 7.545667 1.080707 9.799141 2.937995 8.440743 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994391 2.702508 11.292810 2.164357 9.474322 46 H 7.865900 4.051424 8.926232 2.148217 7.687778 47 H 10.908164 5.048811 13.172239 3.409707 11.036675 48 H 10.015831 5.899597 11.226522 3.410439 9.561468 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747602 5.238246 6.895628 6.475925 7.220501 34 H 6.981257 6.634798 8.246197 7.954536 8.686313 35 H 6.245104 4.596585 7.173437 5.787745 6.985435 36 H 7.692483 6.284878 8.739826 7.524401 8.674141 37 H 6.527780 5.374375 7.590606 6.620110 7.638409 38 H 6.928009 5.496702 7.831927 6.593299 7.692801 39 H 8.741983 7.057259 9.649948 8.147039 9.392509 40 H 11.161267 10.312499 12.409282 11.648634 12.641716 41 H 11.164350 9.507793 12.112842 10.597618 11.862485 42 H 9.276998 8.868900 10.477787 10.117383 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867774 8.765269 10.700651 9.688524 10.625080 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311177 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312317 4.500840 4.652592 3.455861 40 H 14.000799 4.537018 6.138519 4.707662 6.436887 41 H 13.012945 5.811267 6.567303 6.204105 5.484942 42 H 12.187949 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190726 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821935 6.887723 6.744690 46 H 4.593652 5.575169 4.868589 6.223842 3.671580 47 H 2.674519 8.946510 7.721008 9.032531 8.214595 48 H 2.673212 8.049073 7.047590 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977053 4.550296 5.268854 4.181596 43 H 6.855971 5.696007 6.559567 8.254985 9.370030 44 H 7.140240 8.291999 3.748074 4.555454 6.653482 45 H 8.034870 6.819062 7.355570 9.204818 11.167893 46 H 5.409837 4.671604 4.716075 6.090203 9.581976 47 H 9.745259 8.545927 8.813010 10.686230 13.296656 48 H 7.740746 6.969868 6.781611 8.171282 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571461 9.171482 2.215261 10.154335 0.000000 46 H 8.520648 8.399919 4.799604 8.141198 4.297877 47 H 13.147743 11.232132 4.669340 11.549325 2.454356 48 H 10.575805 10.630536 6.335601 9.838769 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678922872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000004115 -0.000002057 2 9 -0.000000194 -0.000002990 -0.000002027 3 9 0.000000276 0.000001950 -0.000002386 4 8 0.000000140 0.000001807 0.000000698 5 7 -0.000000283 -0.000001607 0.000003117 6 7 0.000000093 -0.000000229 -0.000001179 7 7 -0.000000126 0.000000204 0.000004295 8 7 -0.000000292 -0.000001691 0.000005057 9 7 0.000000289 0.000003334 0.000002310 10 6 0.000000025 0.000000018 -0.000000268 11 6 0.000000073 -0.000000468 -0.000002319 12 6 -0.000000198 -0.000001901 0.000001299 13 6 0.000000088 0.000000548 -0.000000808 14 6 0.000000286 0.000001466 -0.000003767 15 6 -0.000000128 -0.000001399 -0.000001814 16 6 -0.000000059 -0.000000997 -0.000001664 17 6 0.000000270 0.000002607 -0.000000581 18 6 0.000000085 -0.000001466 -0.000000895 19 6 0.000000071 -0.000000554 -0.000002235 20 6 0.000000279 0.000003094 -0.000001088 21 6 -0.000000408 -0.000002528 0.000003465 22 6 -0.000000249 -0.000003637 -0.000001326 23 6 0.000000203 0.000001487 -0.000001837 24 6 -0.000000018 -0.000000495 -0.000000179 25 6 -0.000000295 0.000000088 0.000005546 26 6 -0.000000420 -0.000001760 0.000000128 27 6 0.000000091 0.000001692 0.000000343 28 6 -0.000000163 -0.000000790 0.000001178 29 6 -0.000000062 0.000002671 0.000000599 30 6 0.000000102 0.000001488 0.000001115 31 6 0.000000303 0.000002507 0.000001743 32 1 -0.000000022 -0.000001728 -0.000003181 33 1 -0.000000247 -0.000001964 0.000001959 34 1 -0.000000320 -0.000003371 0.000000514 35 1 0.000000362 0.000002726 -0.000002978 36 1 0.000000349 0.000002085 -0.000004176 37 1 0.000000306 0.000001054 -0.000005267 38 1 0.000000072 0.000001928 0.000002161 39 1 0.000000347 0.000003827 0.000000056 40 1 -0.000000039 -0.000001806 -0.000002860 41 1 0.000000450 0.000004697 -0.000000845 42 1 -0.000000446 -0.000004028 0.000002610 43 1 -0.000000415 -0.000004953 -0.000001083 44 1 -0.000000159 0.000001196 0.000006759 45 1 -0.000000267 -0.000003420 -0.000000018 46 1 0.000000293 0.000002672 -0.000000212 47 1 -0.000000132 -0.000001689 0.000001186 48 1 0.000000392 0.000004437 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000040 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.96928961D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.578496D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992664 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410092 0.846408 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824390 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035238 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872263 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904961 45 1 0 5.064148 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013653 1.340672 48 1 0 5.451398 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835086 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058493 6.174874 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792302 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503879 7.326110 9.099924 31 C 8.182347 11.784568 14.765717 8.563968 10.370422 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993181 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589885 44 H 7.884372 6.061354 6.605165 4.668718 3.130922 45 H 4.404922 8.662801 12.625251 6.917483 7.887808 46 H 4.928049 7.580807 10.212503 4.182411 6.530087 47 H 6.755821 10.860543 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945067 5.638848 7.038270 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687948 8.310173 6.611824 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147638 25 C 4.567561 4.128007 7.414802 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913761 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131648 4.647485 12.615482 12.512230 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390703 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295419 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582139 8.530580 2.162912 10.014827 5.867915 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849786 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908154 5.048811 13.172237 3.409707 11.036665 48 H 10.015837 5.899597 11.226527 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238247 6.895621 6.475926 7.220498 34 H 6.981248 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928005 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164349 9.507797 12.112842 10.597623 11.862488 42 H 9.276990 8.868902 10.477779 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765276 10.700646 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811265 6.567304 6.204106 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821923 6.887711 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.720999 9.032521 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555456 6.653478 45 H 8.034873 6.819069 7.355564 9.204815 11.167888 46 H 5.409834 4.671598 4.716086 6.090210 9.581979 47 H 9.745262 8.545933 8.813005 10.686229 13.296653 48 H 7.740745 6.969864 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171469 2.215261 10.154323 0.000000 46 H 8.520655 8.399926 4.799604 8.141212 4.297877 47 H 13.147742 11.232122 4.669340 11.549315 2.454356 48 H 10.575811 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680271873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000004130 -0.000002016 2 9 -0.000000184 -0.000003005 -0.000002040 3 9 0.000000290 0.000001952 -0.000002384 4 8 0.000000159 0.000001797 0.000000683 5 7 -0.000000304 -0.000001642 0.000003217 6 7 0.000000074 -0.000000245 -0.000001162 7 7 -0.000000060 0.000000244 0.000004174 8 7 -0.000000220 -0.000001743 0.000005082 9 7 0.000000310 0.000003325 0.000002303 10 6 0.000000043 0.000000034 -0.000000276 11 6 0.000000078 -0.000000506 -0.000002317 12 6 -0.000000182 -0.000001912 0.000001284 13 6 0.000000087 0.000000546 -0.000000795 14 6 0.000000278 0.000001470 -0.000003774 15 6 -0.000000082 -0.000001349 -0.000001855 16 6 -0.000000070 -0.000001002 -0.000001632 17 6 0.000000244 0.000002604 -0.000000618 18 6 0.000000017 -0.000001464 -0.000000946 19 6 0.000000083 -0.000000550 -0.000002235 20 6 0.000000283 0.000003097 -0.000001082 21 6 -0.000000514 -0.000002464 0.000003423 22 6 -0.000000230 -0.000003631 -0.000001302 23 6 0.000000191 0.000001486 -0.000001861 24 6 0.000000001 -0.000000498 -0.000000157 25 6 -0.000000354 0.000000079 0.000005600 26 6 -0.000000384 -0.000001739 0.000000104 27 6 0.000000130 0.000001691 0.000000303 28 6 -0.000000144 -0.000000775 0.000001137 29 6 0.000000011 0.000002671 0.000000629 30 6 0.000000143 0.000001490 0.000001078 31 6 0.000000109 0.000002488 0.000001828 32 1 -0.000000032 -0.000001734 -0.000003172 33 1 -0.000000246 -0.000001965 0.000001955 34 1 -0.000000327 -0.000003368 0.000000533 35 1 0.000000362 0.000002727 -0.000002976 36 1 0.000000354 0.000002088 -0.000004174 37 1 0.000000304 0.000001058 -0.000005265 38 1 0.000000067 0.000001942 0.000002158 39 1 0.000000351 0.000003829 0.000000064 40 1 -0.000000040 -0.000001807 -0.000002856 41 1 0.000000454 0.000004697 -0.000000841 42 1 -0.000000435 -0.000004013 0.000002611 43 1 -0.000000403 -0.000004957 -0.000001065 44 1 -0.000000145 0.000001189 0.000006755 45 1 -0.000000263 -0.000003433 -0.000000002 46 1 0.000000289 0.000002683 -0.000000223 47 1 -0.000000148 -0.000001696 0.000001164 48 1 0.000000390 0.000004442 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.05043277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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-0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.950998D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590380 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947798 -0.992664 -1.521980 4 8 0 -0.807761 0.398527 -1.194515 5 7 0 -2.257174 1.996786 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030859 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794535 0.586770 -1.735843 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439295 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121280 20 6 0 -4.765945 -0.361745 -2.155277 21 6 0 -3.400445 2.371651 1.469802 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188868 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618147 -0.172205 26 6 0 5.138367 -0.425962 1.262439 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369733 -0.127331 0.707193 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029708 -0.683632 31 6 0 7.755721 0.335795 -1.260861 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150084 1.200259 34 1 0 -1.755645 0.368898 2.023097 35 1 0 -0.120342 -1.965572 -1.733713 36 1 0 -1.752280 -2.572955 -1.399087 37 1 0 -0.343100 -3.381673 -0.694408 38 1 0 -1.067926 1.334589 -1.263361 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975989 -1.370745 0.872266 41 1 0 -5.105993 -0.185766 -3.169054 42 1 0 -3.784168 1.870327 2.347761 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064148 -0.542774 2.339073 46 1 0 3.254121 -0.529261 -1.559050 47 1 0 7.242931 -0.013656 1.340674 48 1 0 5.451398 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835086 4.799753 2.196674 9 N 9.349130 12.933758 15.822812 9.619384 11.441340 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372021 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731761 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800982 23 C 7.481183 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734147 12.415697 6.486358 7.792301 27 C 4.985254 8.162596 11.110697 5.013458 7.062873 28 C 6.062620 10.025123 13.530508 7.443752 8.886001 29 C 6.297770 9.529671 12.338192 6.196080 8.251317 30 C 6.763654 10.391963 13.503881 7.326111 9.099922 31 C 8.182347 11.784566 14.765719 8.563969 10.370420 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899677 2.520366 5.199144 36 H 4.846318 3.914402 5.431926 3.124687 5.125770 37 H 3.964987 4.650941 7.072077 3.841344 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954289 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638281 2.993184 5.760223 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589885 44 H 7.884373 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662798 12.625251 6.917485 7.887809 46 H 4.928049 7.580805 10.212505 4.182410 6.530083 47 H 6.755820 10.860541 14.509653 8.450486 9.722039 48 H 7.127429 10.038848 12.483712 6.421641 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466477 12.256881 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280865 3.858740 20 C 6.819294 4.602645 4.890932 13.600082 3.841631 21 C 6.177425 2.211266 1.325404 12.734971 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979745 14.531268 4.325160 24 C 2.452716 6.938483 8.890798 5.399653 5.567640 25 C 6.594109 1.327919 1.355652 12.343822 4.069052 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940681 10.899377 3.515399 7.935417 29 C 4.222036 8.044966 10.217629 3.514481 7.023153 30 C 5.079138 8.970448 11.070265 2.592838 8.037838 31 C 6.469269 10.143879 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112782 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924178 11.201937 2.202354 35 H 2.752223 5.346029 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015107 2.759811 37 H 3.183473 6.417009 7.837760 10.016462 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242483 3.558757 4.831006 11.546996 2.716234 40 H 7.614924 5.836484 5.196889 15.126219 4.719977 41 H 7.550325 5.200332 5.515135 13.995556 4.713482 42 H 6.480817 3.238618 2.156113 13.287103 3.897775 43 H 3.361953 7.264600 8.658626 7.724107 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244679 9.945067 5.638848 7.038270 46 H 2.461208 6.384404 8.546420 5.654465 5.008883 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325639 10.558214 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641996 7.050093 5.295494 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046804 7.132303 5.283693 4.131877 28 C 7.355721 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411081 6.556640 5.516104 30 C 7.549432 8.155157 9.488344 7.656320 6.313021 31 C 8.920861 9.493142 10.793833 8.952485 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426280 5.354585 7.007307 42 H 4.941455 2.866094 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752512 8.532475 6.954344 4.842800 46 H 4.582426 5.548937 6.333403 4.472188 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838654 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925432 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414802 5.156950 4.759501 26 C 9.124058 9.107343 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981924 28 C 10.336197 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803321 3.759333 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199187 4.727613 4.237008 5.201400 35 H 4.537549 3.777309 4.084654 5.553791 4.932708 36 H 3.347199 2.967316 5.334159 4.130796 3.813587 37 H 4.554959 4.597896 4.284788 5.519394 5.551185 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620370 7.162570 3.951296 5.120878 43 H 7.562880 8.271687 2.221480 8.916122 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172894 45 H 9.206972 9.459184 2.733605 10.582724 10.810305 46 H 7.470492 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131650 4.647484 12.615482 12.512232 48 H 9.895996 8.927113 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531774 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987822 3.009791 11.079723 1.404608 9.261131 27 C 8.383473 3.777860 9.803430 1.404076 8.288677 28 C 10.113499 4.392485 12.197026 2.426404 10.192423 29 C 9.578551 4.954243 11.045010 2.426765 9.313702 30 C 10.390701 5.209823 12.190147 2.806816 10.223976 31 C 11.664530 6.608724 13.464016 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261330 3.777207 6.106375 4.773152 3.893322 34 H 2.650004 4.435854 5.188561 6.038411 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504528 36 H 5.949462 5.809682 4.298325 6.363785 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586819 5.063216 5.681226 3.226182 39 H 4.610773 7.203548 3.373312 7.386088 4.187151 40 H 4.582140 8.530578 2.162912 10.014826 5.867917 41 H 5.564913 9.384276 2.144977 9.807315 5.253716 42 H 1.081380 6.874140 4.810134 8.374905 3.149133 43 H 7.545663 1.080707 9.799138 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849785 1.081015 45 H 8.994378 2.702507 11.292806 2.164357 9.474311 46 H 7.865906 4.051424 8.926238 2.148217 7.687786 47 H 10.908153 5.048810 13.172237 3.409707 11.036666 48 H 10.015834 5.899597 11.226529 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238244 6.895619 6.475922 7.220496 34 H 6.981247 6.634795 8.246188 7.954532 8.686307 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374374 7.590610 6.620110 7.638412 38 H 6.928007 5.496707 7.831926 6.593303 7.692803 39 H 8.741985 7.057266 9.649950 8.147046 9.392514 40 H 11.161262 10.312500 12.409279 11.648635 12.641715 41 H 11.164351 9.507800 12.112844 10.597626 11.862491 42 H 9.276988 8.868899 10.477777 10.117381 10.870164 43 H 2.893275 4.318019 4.226226 5.310314 5.280273 44 H 9.867767 8.765273 10.700646 9.688529 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546909 3.311179 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550981 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012952 5.811265 6.567303 6.204105 5.484946 42 H 12.187944 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585018 5.190721 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887711 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047590 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181593 43 H 6.855972 5.696007 6.559569 8.254986 9.370024 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819068 7.355566 9.204817 11.167886 46 H 5.409836 4.671601 4.716084 6.090212 9.581979 47 H 9.745262 8.545933 8.813007 10.686232 13.296652 48 H 7.740746 6.969867 6.781618 8.171291 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171468 2.215260 10.154325 0.000000 46 H 8.520657 8.399923 4.799604 8.141208 4.297877 47 H 13.147745 11.232120 4.669339 11.549316 2.454356 48 H 10.575815 10.630538 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680452993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2285 2045. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004121 -0.000001981 2 9 -0.000000182 -0.000003002 -0.000001986 3 9 0.000000292 0.000001952 -0.000002378 4 8 0.000000156 0.000001793 0.000000692 5 7 -0.000000254 -0.000001663 0.000003170 6 7 0.000000058 -0.000000239 -0.000001168 7 7 -0.000000117 0.000000246 0.000004232 8 7 -0.000000233 -0.000001691 0.000005013 9 7 0.000000181 0.000003306 0.000002361 10 6 0.000000021 0.000000038 -0.000000265 11 6 0.000000050 -0.000000495 -0.000002339 12 6 -0.000000196 -0.000001901 0.000001285 13 6 0.000000103 0.000000560 -0.000000853 14 6 0.000000286 0.000001470 -0.000003774 15 6 -0.000000008 -0.000001356 -0.000001906 16 6 -0.000000047 -0.000000995 -0.000001663 17 6 0.000000228 0.000002603 -0.000000603 18 6 -0.000000131 -0.000001504 -0.000000934 19 6 0.000000027 -0.000000560 -0.000002251 20 6 0.000000310 0.000003094 -0.000001057 21 6 -0.000000467 -0.000002475 0.000003444 22 6 -0.000000238 -0.000003641 -0.000001250 23 6 0.000000200 0.000001496 -0.000001880 24 6 -0.000000046 -0.000000503 -0.000000178 25 6 -0.000000353 0.000000077 0.000005606 26 6 -0.000000221 -0.000001727 0.000000181 27 6 0.000000134 0.000001720 0.000000184 28 6 -0.000000106 -0.000000765 0.000000946 29 6 0.000000137 0.000002707 0.000000711 30 6 0.000000076 0.000001478 0.000001158 31 6 0.000000229 0.000002492 0.000001775 32 1 -0.000000031 -0.000001740 -0.000003165 33 1 -0.000000238 -0.000001961 0.000001961 34 1 -0.000000324 -0.000003377 0.000000525 35 1 0.000000362 0.000002728 -0.000002973 36 1 0.000000346 0.000002089 -0.000004175 37 1 0.000000305 0.000001054 -0.000005264 38 1 0.000000069 0.000001941 0.000002162 39 1 0.000000343 0.000003821 0.000000071 40 1 -0.000000042 -0.000001809 -0.000002851 41 1 0.000000454 0.000004695 -0.000000837 42 1 -0.000000449 -0.000004043 0.000002634 43 1 -0.000000406 -0.000004955 -0.000001059 44 1 -0.000000148 0.000001189 0.000006756 45 1 -0.000000285 -0.000003428 0.000000027 46 1 0.000000261 0.000002665 -0.000000218 47 1 -0.000000182 -0.000001694 0.000001166 48 1 0.000000375 0.000004428 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000017 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 Trust test= 0.00D+00 RLast= 5.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.96097470D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.135388D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.455633 2.590379 2 9 0 -3.561665 -1.047580 1.718911 3 9 0 -6.947798 -0.992662 -1.521981 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257174 1.996786 0.867205 6 7 0 1.600884 -1.023179 0.196055 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410091 0.846409 9 7 0 8.794536 0.586769 -1.735843 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500841 0.250643 12 6 0 -1.428437 0.829434 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970283 15 6 0 0.517466 -1.308915 0.858053 16 6 0 -3.939334 -0.824390 0.434779 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690350 -0.894905 1.029994 19 6 0 -5.271853 -1.035237 0.121279 20 6 0 -4.765945 -0.361744 -2.155277 21 6 0 -3.400445 2.371649 1.469803 22 6 0 2.418389 -1.093082 2.364939 23 6 0 -5.660449 -0.795982 -1.188868 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138366 -0.425956 1.262439 27 6 0 4.132251 -0.415493 -0.932904 28 6 0 6.369732 -0.127325 0.707193 29 6 0 5.359255 -0.116870 -1.500658 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755722 0.335794 -1.260861 32 1 0 -1.480742 -1.969852 1.007714 33 1 0 -0.388569 1.150083 1.200259 34 1 0 -1.755644 0.368897 2.023098 35 1 0 -0.120342 -1.965571 -1.733715 36 1 0 -1.752281 -2.572954 -1.399089 37 1 0 -0.343100 -3.381673 -0.694411 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975990 -1.370744 0.872266 41 1 0 -5.105993 -0.185765 -3.169054 42 1 0 -3.784168 1.870324 2.347762 43 1 0 3.092611 -1.056657 3.208755 44 1 0 -3.189263 4.403716 -0.904960 45 1 0 5.064145 -0.542763 2.339074 46 1 0 3.254123 -0.529272 -1.559051 47 1 0 7.242929 -0.013645 1.340675 48 1 0 5.451401 0.004598 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123540 4.945223 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986772 4.557877 5.835084 4.799753 2.196674 9 N 9.349130 12.933759 15.822813 9.619385 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372021 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291710 9.970759 4.342601 5.732920 19 C 6.533209 2.340368 2.347532 4.869817 4.340260 20 C 7.367366 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432080 5.731760 4.208778 1.345629 22 C 1.710343 6.015020 10.141187 5.030174 5.800981 23 C 7.481183 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174381 6.776868 25 C 6.931854 5.058494 6.174873 4.064825 2.089907 26 C 4.687708 8.734147 12.415696 6.486356 7.792297 27 C 4.985254 8.162598 11.110698 5.013460 7.062877 28 C 6.062620 10.025123 13.530507 7.443750 8.885998 29 C 6.297770 9.529672 12.338193 6.196082 8.251321 30 C 6.763654 10.391964 13.503881 7.326111 9.099923 31 C 8.182347 11.784566 14.765719 8.563969 10.370421 32 H 2.792844 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160725 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899677 2.520366 5.199144 36 H 4.846319 3.914404 5.431926 3.124687 5.125770 37 H 3.964988 4.650942 7.072077 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954289 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198065 2.599265 4.766026 5.400989 42 H 5.638279 2.993180 5.760221 4.855194 2.130670 43 H 2.443859 6.819025 11.099268 6.059640 6.589884 44 H 7.884372 6.061354 6.605164 4.668718 3.130922 45 H 4.404922 8.662796 12.625250 6.917482 7.887802 46 H 4.928049 7.580808 10.212507 4.182416 6.530090 47 H 6.755820 10.860540 14.509652 8.450483 9.722035 48 H 7.127429 10.038851 12.483714 6.421644 8.674010 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134772 11.886607 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539523 16 C 5.548920 4.139329 4.254441 12.994399 2.566520 17 C 5.484112 3.630270 4.466476 12.256881 2.548566 18 C 1.377986 6.117524 7.906385 6.863402 4.428453 19 C 6.873154 5.025506 4.697241 14.280865 3.858740 20 C 6.819294 4.602646 4.890930 13.600082 3.841631 21 C 6.177425 2.211266 1.325403 12.734972 3.512925 22 C 2.318892 6.444845 7.937065 7.764893 4.747995 23 C 7.395714 5.194961 4.979743 14.531269 4.325160 24 C 2.452716 6.938483 8.890798 5.399653 5.567640 25 C 6.594110 1.327919 1.355651 12.343824 4.069052 26 C 3.742677 7.995494 9.863132 4.835585 6.807083 27 C 2.837544 6.984257 9.107206 4.835921 5.722694 28 C 4.879112 8.940678 10.899374 3.515399 7.935415 29 C 4.222036 8.044971 10.217633 3.514481 7.023154 30 C 5.079138 8.970449 11.070266 2.592838 8.037839 31 C 6.469269 10.143881 12.274007 1.169500 9.363644 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067214 3.309088 3.924178 11.201937 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754220 11.015107 2.759811 37 H 3.183472 6.417010 7.837759 10.016462 3.494632 38 H 3.848572 2.036439 4.123123 9.902051 1.933723 39 H 5.242483 3.558759 4.831006 11.546996 2.716234 40 H 7.614924 5.836483 5.196885 15.126219 4.719978 41 H 7.550325 5.200332 5.515134 13.995556 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897774 43 H 3.361953 7.264599 8.658624 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244672 9.945060 5.638848 7.038268 46 H 2.461208 6.384413 8.546429 5.654465 5.008887 47 H 5.844826 9.812642 11.704485 3.497562 8.886339 48 H 4.853919 8.325647 10.558222 3.495619 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047307 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820734 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465577 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798672 2.532069 3.406132 5.982987 5.410251 22 C 3.907405 4.485444 6.150401 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641995 7.050093 5.295494 3.580042 25 C 5.598224 3.472874 4.017939 6.504864 6.180434 26 C 6.160034 6.687943 8.310171 6.611824 4.721850 27 C 5.227209 6.046807 7.132304 5.283691 4.131877 28 C 7.355721 7.865971 9.434867 7.672178 5.972264 29 C 6.590918 7.326703 8.411082 6.556639 5.516104 30 C 7.549432 8.155157 9.488344 7.656320 6.313021 31 C 8.920861 9.493142 10.793833 8.952485 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671510 1.092981 3.441545 37 H 2.163269 4.700644 3.999741 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493765 41 H 5.621732 5.718035 3.426280 5.354584 7.007306 42 H 4.941454 2.866094 3.708905 6.203339 5.552553 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752506 8.532472 6.954346 4.842800 46 H 4.582426 5.548942 6.333406 4.472185 3.733568 47 H 8.292700 8.715855 10.397185 8.668043 6.866040 48 H 7.061070 7.838658 8.701085 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402403 4.126868 6.925431 4.114312 4.741016 22 C 6.649688 7.239832 1.376705 8.011066 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567561 4.128006 7.414802 5.156948 4.759501 26 C 9.124057 9.107342 2.503343 10.490288 10.477609 27 C 8.196844 7.623737 2.482314 9.483278 8.981925 28 C 10.336197 10.121193 3.772430 11.691626 11.500087 29 C 9.524193 8.803323 3.759333 10.793264 10.149294 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693911 13.172234 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835605 33 H 4.134300 4.466943 3.700097 5.457682 5.718974 34 H 2.952151 4.199188 4.727612 4.237008 5.201401 35 H 4.537550 3.777308 4.084654 5.553791 4.932708 36 H 3.347200 2.967315 5.334160 4.130797 3.813586 37 H 4.554960 4.597896 4.284788 5.519394 5.551185 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308333 4.620369 7.162569 3.951293 5.120877 43 H 7.562879 8.271686 2.221480 8.916122 9.540055 44 H 5.448908 4.657662 8.147962 5.913761 5.172894 45 H 9.206970 9.459181 2.733605 10.582722 10.810302 46 H 7.470494 6.707309 2.674824 8.704699 8.043945 47 H 11.248154 11.131649 4.647484 12.615481 12.512230 48 H 9.895999 8.927115 4.628948 11.105781 10.232516 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712753 8.830936 0.000000 24 C 8.029085 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218759 8.242292 0.000000 26 C 8.987819 3.009791 11.079722 1.404608 9.261127 27 C 8.383476 3.777860 9.803432 1.404076 8.288682 28 C 10.113497 4.392485 12.197025 2.426404 10.192420 29 C 9.578554 4.954243 11.045012 2.426765 9.313707 30 C 10.390702 5.209823 12.190147 2.806816 10.223978 31 C 11.664532 6.608724 13.464017 4.230153 11.363388 32 H 4.769425 4.220664 4.865480 5.680619 5.927855 33 H 3.261330 3.777206 6.106375 4.773152 3.893322 34 H 2.650005 4.435852 5.188562 6.038410 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504528 36 H 5.949461 5.809682 4.298326 6.363785 6.447315 37 H 6.865267 4.714138 5.933336 5.295421 7.529869 38 H 3.739829 5.586818 5.063216 5.681226 3.226183 39 H 4.610774 7.203547 3.373312 7.386087 4.187152 40 H 4.582137 8.530578 2.162912 10.014826 5.867915 41 H 5.564913 9.384275 2.144977 9.807315 5.253716 42 H 1.081380 6.874139 4.810132 8.374904 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440741 44 H 3.132634 8.506044 5.764046 8.849786 1.081015 45 H 8.994371 2.702508 11.292804 2.164357 9.474304 46 H 7.865913 4.051424 8.926241 2.148217 7.687796 47 H 10.908149 5.048811 13.172236 3.409707 11.036660 48 H 10.015840 5.899597 11.226531 3.410439 9.561484 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747589 5.238247 6.895616 6.475925 7.220496 34 H 6.981243 6.634796 8.246185 7.954533 8.686306 35 H 6.245107 4.596584 7.173440 5.787745 6.985437 36 H 7.692486 6.284877 8.739829 7.524400 8.674142 37 H 6.527786 5.374372 7.590612 6.620108 7.638412 38 H 6.928004 5.496711 7.831924 6.593307 7.692804 39 H 8.741983 7.057267 9.649949 8.147047 9.392514 40 H 11.161262 10.312501 12.409278 11.648636 12.641716 41 H 11.164350 9.507801 12.112843 10.597627 11.862491 42 H 9.276985 8.868902 10.477775 10.117384 10.870165 43 H 2.893275 4.318018 4.226226 5.310314 5.280274 44 H 9.867763 8.765279 10.700643 9.688535 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546909 3.311180 0.000000 34 H 10.062383 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465574 39 H 10.550981 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436891 41 H 13.012952 5.811265 6.567304 6.204106 5.484945 42 H 12.187945 4.674233 3.655900 2.544524 6.692994 43 H 6.607646 5.156943 4.585016 5.190718 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821917 6.887705 6.744694 46 H 4.593653 5.575169 4.868597 6.223846 3.671577 47 H 2.674519 8.946510 7.720994 9.032516 8.214599 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944095 6.182860 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268852 4.181589 43 H 6.855972 5.696008 6.559568 8.254985 9.370024 44 H 7.140238 8.291999 3.748074 4.555455 6.653478 45 H 8.034874 6.819072 7.355561 9.204814 11.167885 46 H 5.409834 4.671596 4.716092 6.090215 9.581981 47 H 9.745263 8.545936 8.813004 10.686230 13.296651 48 H 7.740745 6.969863 6.781623 8.171294 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523205 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571458 9.171462 2.215260 10.154317 0.000000 46 H 8.520660 8.399929 4.799604 8.141218 4.297877 47 H 13.147743 11.232116 4.669340 11.549311 2.454356 48 H 10.575818 10.630543 6.335601 9.838787 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935701 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8681130504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2725 1985. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000004106 -0.000002096 2 9 -0.000000188 -0.000003005 -0.000002018 3 9 0.000000227 0.000001942 -0.000002396 4 8 0.000000110 0.000001859 0.000000713 5 7 -0.000000279 -0.000001460 0.000002940 6 7 -0.000000074 -0.000000259 -0.000001297 7 7 -0.000000220 0.000000105 0.000004477 8 7 -0.000000495 -0.000001546 0.000005105 9 7 0.000000183 0.000003297 0.000002364 10 6 -0.000000023 0.000000048 -0.000000249 11 6 0.000000065 -0.000000490 -0.000002321 12 6 -0.000000240 -0.000001803 0.000001315 13 6 0.000000043 0.000000529 -0.000000896 14 6 0.000000276 0.000001470 -0.000003773 15 6 -0.000000091 -0.000001370 -0.000001811 16 6 0.000000057 -0.000000958 -0.000001729 17 6 0.000000293 0.000002586 -0.000000488 18 6 -0.000000112 -0.000001512 -0.000000776 19 6 0.000000046 -0.000000574 -0.000002180 20 6 0.000000344 0.000003111 -0.000001089 21 6 -0.000000218 -0.000002757 0.000003511 22 6 -0.000000309 -0.000003663 -0.000001142 23 6 0.000000217 0.000001503 -0.000001901 24 6 -0.000000024 -0.000000498 -0.000000192 25 6 -0.000000062 -0.000000005 0.000005430 26 6 -0.000000014 -0.000001687 0.000000280 27 6 0.000000202 0.000001743 -0.000000043 28 6 -0.000000068 -0.000000723 0.000000688 29 6 0.000000380 0.000002730 0.000000842 30 6 0.000000126 0.000001485 0.000001121 31 6 -0.000000061 0.000002440 0.000001899 32 1 -0.000000009 -0.000001734 -0.000003185 33 1 -0.000000288 -0.000001984 0.000001960 34 1 -0.000000308 -0.000003363 0.000000502 35 1 0.000000360 0.000002722 -0.000002976 36 1 0.000000365 0.000002088 -0.000004172 37 1 0.000000306 0.000001051 -0.000005268 38 1 0.000000103 0.000001888 0.000002141 39 1 0.000000317 0.000003815 0.000000077 40 1 -0.000000053 -0.000001813 -0.000002846 41 1 0.000000443 0.000004695 -0.000000841 42 1 -0.000000484 -0.000004007 0.000002646 43 1 -0.000000384 -0.000004952 -0.000001073 44 1 -0.000000187 0.000001238 0.000006741 45 1 -0.000000325 -0.000003449 0.000000053 46 1 0.000000209 0.000002664 -0.000000211 47 1 -0.000000242 -0.000001715 0.000001176 48 1 0.000000325 0.000004423 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000034 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.66053387D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.678851D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947797 -0.992666 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127334 0.707192 29 6 0 5.359253 -0.116862 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335794 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368899 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975989 -1.370747 0.872265 41 1 0 -5.105991 -0.185767 -3.169055 42 1 0 -3.784169 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064150 -0.542778 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562485 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931855 5.058497 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486359 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338191 6.196080 8.251318 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784566 14.765718 8.563968 10.370422 32 H 2.792844 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662800 12.625253 6.917486 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530082 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858739 20 C 6.819293 4.602645 4.890932 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567641 25 C 6.594110 1.327919 1.355652 12.343823 4.069052 26 C 3.742677 7.995501 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044967 10.217629 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924178 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287105 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654464 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853920 8.325638 10.558214 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516105 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548937 6.333402 4.472188 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172894 45 H 9.206974 9.459185 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131651 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383473 3.777860 9.803430 1.404076 8.288676 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045010 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363387 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295420 7.529869 38 H 3.739829 5.586819 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373312 7.386087 4.187151 40 H 4.582142 8.530579 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865905 4.051424 8.926237 2.148217 7.687785 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475924 7.220498 34 H 6.981250 6.634796 8.246191 7.954534 8.686309 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739828 7.524401 8.674141 37 H 6.527783 5.374374 7.590609 6.620109 7.638411 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741985 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276991 8.868900 10.477781 10.117382 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062386 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567303 6.204105 5.484945 42 H 12.187946 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593652 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721002 9.032523 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559569 8.254986 9.370026 44 H 7.140238 8.291999 3.748074 4.555453 6.653481 45 H 8.034871 6.819066 7.355568 9.204818 11.167888 46 H 5.409836 4.671602 4.716083 6.090210 9.581978 47 H 9.745261 8.545931 8.813009 10.686232 13.296653 48 H 7.740746 6.969867 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520655 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232124 4.669340 11.549319 2.454356 48 H 10.575813 10.630538 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679772321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000004105 -0.000002025 2 9 -0.000000183 -0.000003010 -0.000001949 3 9 0.000000276 0.000001949 -0.000002379 4 8 0.000000125 0.000001834 0.000000710 5 7 -0.000000226 -0.000001531 0.000002953 6 7 0.000000027 -0.000000229 -0.000001286 7 7 -0.000000223 0.000000164 0.000004426 8 7 -0.000000406 -0.000001588 0.000005052 9 7 0.000000091 0.000003287 0.000002404 10 6 0.000000010 0.000000048 -0.000000279 11 6 0.000000034 -0.000000470 -0.000002359 12 6 -0.000000236 -0.000001843 0.000001304 13 6 0.000000096 0.000000563 -0.000000902 14 6 0.000000287 0.000001462 -0.000003781 15 6 0.000000018 -0.000001381 -0.000001809 16 6 -0.000000012 -0.000000971 -0.000001708 17 6 0.000000233 0.000002596 -0.000000566 18 6 -0.000000197 -0.000001531 -0.000000819 19 6 0.000000003 -0.000000575 -0.000002216 20 6 0.000000334 0.000003096 -0.000001050 21 6 -0.000000314 -0.000002654 0.000003523 22 6 -0.000000311 -0.000003665 -0.000001188 23 6 0.000000220 0.000001510 -0.000001921 24 6 -0.000000079 -0.000000505 -0.000000190 25 6 -0.000000149 0.000000036 0.000005470 26 6 -0.000000032 -0.000001702 0.000000306 27 6 0.000000145 0.000001741 -0.000000032 28 6 -0.000000083 -0.000000738 0.000000773 29 6 0.000000280 0.000002723 0.000000796 30 6 0.000000003 0.000001461 0.000001198 31 6 0.000000316 0.000002508 0.000001732 32 1 -0.000000030 -0.000001740 -0.000003164 33 1 -0.000000244 -0.000001979 0.000001961 34 1 -0.000000318 -0.000003388 0.000000526 35 1 0.000000361 0.000002729 -0.000002969 36 1 0.000000349 0.000002087 -0.000004172 37 1 0.000000308 0.000001052 -0.000005262 38 1 0.000000084 0.000001897 0.000002169 39 1 0.000000330 0.000003818 0.000000075 40 1 -0.000000046 -0.000001811 -0.000002848 41 1 0.000000449 0.000004693 -0.000000829 42 1 -0.000000478 -0.000004031 0.000002638 43 1 -0.000000392 -0.000004948 -0.000001077 44 1 -0.000000179 0.000001209 0.000006764 45 1 -0.000000329 -0.000003439 0.000000046 46 1 0.000000219 0.000002656 -0.000000193 47 1 -0.000000217 -0.000001706 0.000001186 48 1 0.000000338 0.000004423 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000019 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.30623309D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 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-3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.822220D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947796 -0.992664 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200263 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975990 -1.370745 0.872262 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784171 1.870326 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904961 45 1 0 5.064149 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486356 7.792303 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062621 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529672 12.338190 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099925 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993182 5.760224 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589885 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917483 7.887809 46 H 4.928049 7.580806 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722041 48 H 7.127429 10.038850 12.483709 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984254 9.107205 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242481 3.558758 4.831007 11.546992 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719978 41 H 7.550324 5.200332 5.515136 13.995551 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100917 8.244678 9.945068 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812648 11.704491 3.497562 8.886341 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147638 25 C 4.567562 4.128006 7.414802 5.156950 4.759501 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147962 5.913762 5.172895 45 H 9.206974 9.459183 2.733606 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113502 4.392486 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045009 2.426765 9.313704 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063216 5.681225 3.226183 39 H 4.610774 7.203546 3.373311 7.386085 4.187153 40 H 4.582140 8.530580 2.162912 10.014827 5.867916 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226526 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981250 6.634798 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496707 7.831925 6.593303 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862487 42 H 9.276991 8.868902 10.477781 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765276 10.700646 9.688531 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484943 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821925 6.887713 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370027 44 H 7.140239 8.291999 3.748074 4.555455 6.653479 45 H 8.034872 6.819069 7.355564 9.204815 11.167889 46 H 5.409834 4.671598 4.716085 6.090209 9.581979 47 H 9.745261 8.545932 8.813006 10.686229 13.296654 48 H 7.740745 6.969864 6.781618 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520654 8.399926 4.799604 8.141211 4.297877 47 H 13.147742 11.232123 4.669340 11.549316 2.454356 48 H 10.575811 10.630542 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680116193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2626 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000004110 -0.000002045 2 9 -0.000000172 -0.000003016 -0.000001948 3 9 0.000000279 0.000001947 -0.000002377 4 8 0.000000118 0.000001825 0.000000697 5 7 -0.000000240 -0.000001518 0.000002979 6 7 0.000000010 -0.000000244 -0.000001307 7 7 -0.000000181 0.000000172 0.000004378 8 7 -0.000000396 -0.000001604 0.000005075 9 7 0.000000116 0.000003281 0.000002393 10 6 0.000000024 0.000000047 -0.000000271 11 6 0.000000014 -0.000000495 -0.000002361 12 6 -0.000000239 -0.000001852 0.000001314 13 6 0.000000105 0.000000555 -0.000000884 14 6 0.000000277 0.000001464 -0.000003779 15 6 -0.000000026 -0.000001353 -0.000001797 16 6 -0.000000009 -0.000000973 -0.000001725 17 6 0.000000223 0.000002591 -0.000000578 18 6 -0.000000207 -0.000001530 -0.000000775 19 6 0.000000003 -0.000000574 -0.000002215 20 6 0.000000340 0.000003098 -0.000001043 21 6 -0.000000364 -0.000002640 0.000003513 22 6 -0.000000315 -0.000003659 -0.000001168 23 6 0.000000213 0.000001511 -0.000001926 24 6 -0.000000066 -0.000000506 -0.000000185 25 6 -0.000000153 0.000000006 0.000005499 26 6 0.000000029 -0.000001683 0.000000320 27 6 0.000000188 0.000001745 -0.000000093 28 6 -0.000000055 -0.000000719 0.000000686 29 6 0.000000364 0.000002727 0.000000835 30 6 0.000000020 0.000001458 0.000001185 31 6 0.000000145 0.000002491 0.000001806 32 1 -0.000000029 -0.000001737 -0.000003168 33 1 -0.000000252 -0.000001973 0.000001958 34 1 -0.000000320 -0.000003373 0.000000525 35 1 0.000000364 0.000002730 -0.000002975 36 1 0.000000355 0.000002088 -0.000004171 37 1 0.000000308 0.000001054 -0.000005262 38 1 0.000000088 0.000001910 0.000002157 39 1 0.000000331 0.000003819 0.000000079 40 1 -0.000000044 -0.000001811 -0.000002844 41 1 0.000000449 0.000004694 -0.000000832 42 1 -0.000000468 -0.000004015 0.000002637 43 1 -0.000000386 -0.000004951 -0.000001085 44 1 -0.000000174 0.000001206 0.000006761 45 1 -0.000000339 -0.000003450 0.000000050 46 1 0.000000210 0.000002660 -0.000000191 47 1 -0.000000240 -0.000001714 0.000001183 48 1 0.000000324 0.000004423 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000024 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.49677593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.414648D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561667 -1.047582 1.718909 3 9 0 -6.947795 -0.992666 -1.521987 4 8 0 -0.807759 0.398529 -1.194511 5 7 0 -2.257177 1.996787 0.867205 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586766 -1.735849 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121275 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371651 1.469802 22 6 0 2.418390 -1.093079 2.364942 23 6 0 -5.660447 -0.795985 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138370 -0.425964 1.262437 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707189 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683635 31 6 0 7.755720 0.335792 -1.260866 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755649 0.368898 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399083 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067925 1.334590 -1.263357 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872261 41 1 0 -5.105988 -0.185766 -3.169058 42 1 0 -3.784173 1.870327 2.347761 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189262 4.403716 -0.904962 45 1 0 5.064151 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013660 1.340669 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822808 9.619382 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679560 11.131350 5.174379 6.776872 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734152 12.415697 6.486357 7.792306 27 C 4.985254 8.162598 11.110694 5.013456 7.062875 28 C 6.062621 10.025128 13.530507 7.443751 8.886006 29 C 6.297770 9.529672 12.338188 6.196078 8.251320 30 C 6.763654 10.391966 13.503878 7.326109 9.099926 31 C 8.182347 11.784568 14.765715 8.563967 10.370424 32 H 2.792845 2.384664 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520366 5.199144 36 H 4.846319 3.914399 5.431923 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954293 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059639 6.589887 44 H 7.884372 6.061357 6.605167 4.668718 3.130922 45 H 4.404923 8.662804 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212500 4.182407 6.530083 47 H 6.755821 10.860546 14.509653 8.450485 9.722045 48 H 7.127429 10.038849 12.483707 6.421638 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139330 4.254445 12.994398 2.566520 17 C 5.484110 3.630269 4.466478 12.256877 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280863 3.858740 20 C 6.819292 4.602646 4.890932 13.600077 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531265 4.325160 24 C 2.452716 6.938484 8.890801 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863141 4.835585 6.807087 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879112 8.940684 10.899382 3.515398 7.935418 29 C 4.222036 8.044967 10.217631 3.514480 7.023152 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242481 3.558757 4.831006 11.546991 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719978 41 H 7.550323 5.200332 5.515136 13.995549 4.713481 42 H 6.480820 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244683 9.945074 5.638848 7.038273 46 H 2.461208 6.384403 8.546420 5.654464 5.008882 47 H 5.844826 9.812651 11.704496 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687952 8.310174 6.611823 4.721851 27 C 5.227209 6.046807 7.132301 5.283691 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411079 6.556639 5.516105 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337518 6.752517 8.532477 6.954344 4.842801 46 H 4.582425 5.548938 6.333400 4.472187 3.733568 47 H 8.292701 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701080 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925435 4.114315 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124061 9.107343 2.503344 10.490291 10.477609 27 C 8.196842 7.623732 2.482315 9.483276 8.981920 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524191 8.803318 3.759334 10.793261 10.149288 30 C 10.525038 9.993443 4.270586 11.838559 11.359677 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347196 2.967315 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935053 5.020590 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162574 3.951298 5.120879 43 H 7.562883 8.271687 2.221480 8.916126 9.540056 44 H 5.448911 4.657662 8.147962 5.913764 5.172895 45 H 9.206976 9.459184 2.733606 10.582728 10.810305 46 H 7.470490 6.707302 2.674824 8.704695 8.043937 47 H 11.248158 11.131649 4.647485 12.615484 12.512230 48 H 9.895995 8.927108 4.628948 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987828 3.009792 11.079724 1.404609 9.261135 27 C 8.383475 3.777861 9.803428 1.404076 8.288677 28 C 10.113505 4.392486 12.197025 2.426404 10.192426 29 C 9.578553 4.954244 11.045007 2.426765 9.313702 30 C 10.390705 5.209824 12.190144 2.806816 10.223978 31 C 11.664534 6.608725 13.464013 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610774 7.203546 3.373311 7.386085 4.187151 40 H 4.582141 8.530581 2.162913 10.014828 5.867918 41 H 5.564914 9.384276 2.144976 9.807312 5.253716 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937995 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994385 2.702509 11.292808 2.164357 9.474316 46 H 7.865906 4.051424 8.926234 2.148217 7.687785 47 H 10.908160 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226524 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238248 6.895625 6.475927 7.220501 34 H 6.981254 6.634799 8.246195 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928007 5.496705 7.831926 6.593302 7.692802 39 H 8.741983 7.057261 9.649947 8.147041 9.392510 40 H 11.161266 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507795 12.112841 10.597620 11.862486 42 H 9.276995 8.868902 10.477784 10.117385 10.870169 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867770 8.765273 10.700649 9.688529 10.625081 45 H 1.085494 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312316 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012946 5.811267 6.567303 6.204105 5.484942 42 H 12.187950 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190725 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829690 5.821929 6.887718 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721004 9.032527 8.214596 48 H 2.673212 8.049073 7.047593 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370029 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355566 9.204816 11.167891 46 H 5.409835 4.671600 4.716081 6.090206 9.581977 47 H 9.745260 8.545930 8.813007 10.686229 13.296655 48 H 7.740745 6.969865 6.781615 8.171285 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571459 9.171476 2.215261 10.154329 0.000000 46 H 8.520651 8.399924 4.799604 8.141206 4.297877 47 H 13.147742 11.232128 4.669341 11.549320 2.454356 48 H 10.575808 10.630540 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679319857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1433 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000004094 -0.000002084 2 9 -0.000000184 -0.000003007 -0.000001968 3 9 0.000000270 0.000001948 -0.000002383 4 8 0.000000122 0.000001828 0.000000709 5 7 -0.000000241 -0.000001534 0.000002987 6 7 0.000000022 -0.000000224 -0.000001335 7 7 -0.000000203 0.000000167 0.000004398 8 7 -0.000000389 -0.000001609 0.000005068 9 7 0.000000189 0.000003308 0.000002360 10 6 0.000000019 0.000000043 -0.000000275 11 6 0.000000042 -0.000000476 -0.000002364 12 6 -0.000000221 -0.000001847 0.000001304 13 6 0.000000095 0.000000552 -0.000000869 14 6 0.000000286 0.000001465 -0.000003773 15 6 -0.000000087 -0.000001402 -0.000001742 16 6 -0.000000020 -0.000000974 -0.000001709 17 6 0.000000239 0.000002597 -0.000000573 18 6 -0.000000113 -0.000001522 -0.000000749 19 6 0.000000022 -0.000000570 -0.000002213 20 6 0.000000323 0.000003096 -0.000001057 21 6 -0.000000340 -0.000002629 0.000003506 22 6 -0.000000335 -0.000003670 -0.000001185 23 6 0.000000218 0.000001505 -0.000001905 24 6 -0.000000044 -0.000000499 -0.000000193 25 6 -0.000000162 0.000000027 0.000005484 26 6 -0.000000028 -0.000001694 0.000000288 27 6 0.000000184 0.000001745 -0.000000036 28 6 -0.000000076 -0.000000725 0.000000672 29 6 0.000000377 0.000002734 0.000000849 30 6 0.000000103 0.000001485 0.000001137 31 6 -0.000000011 0.000002435 0.000001878 32 1 -0.000000024 -0.000001736 -0.000003168 33 1 -0.000000252 -0.000001976 0.000001961 34 1 -0.000000321 -0.000003382 0.000000522 35 1 0.000000362 0.000002729 -0.000002975 36 1 0.000000351 0.000002087 -0.000004172 37 1 0.000000308 0.000001052 -0.000005264 38 1 0.000000083 0.000001906 0.000002162 39 1 0.000000333 0.000003818 0.000000073 40 1 -0.000000043 -0.000001809 -0.000002848 41 1 0.000000450 0.000004694 -0.000000832 42 1 -0.000000470 -0.000004028 0.000002634 43 1 -0.000000393 -0.000004947 -0.000001092 44 1 -0.000000176 0.000001214 0.000006758 45 1 -0.000000333 -0.000003440 0.000000041 46 1 0.000000210 0.000002654 -0.000000198 47 1 -0.000000238 -0.000001709 0.000001190 48 1 0.000000320 0.000004417 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000024 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 Trust test= 0.00D+00 RLast= 6.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.47111854D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.934449D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561668 -1.047582 1.718909 3 9 0 -6.947794 -0.992664 -1.521990 4 8 0 -0.807759 0.398530 -1.194509 5 7 0 -2.257177 1.996786 0.867208 6 7 0 1.600884 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214899 8 7 0 -3.938698 3.410090 0.846410 9 7 0 8.794534 0.586765 -1.735850 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829434 1.090161 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439291 -0.162853 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035239 0.121274 20 6 0 -4.765940 -0.361744 -2.155282 21 6 0 -3.400449 2.371648 1.469805 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660446 -0.795983 -1.188875 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172199 26 6 0 5.138368 -0.425955 1.262437 27 6 0 4.132251 -0.415495 -0.932906 28 6 0 6.369733 -0.127325 0.707189 29 6 0 5.359254 -0.116873 -1.500660 30 6 0 6.491203 0.029705 -0.683636 31 6 0 7.755720 0.335790 -1.260867 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150084 1.200266 34 1 0 -1.755649 0.368896 2.023101 35 1 0 -0.120342 -1.965569 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067924 1.334592 -1.263355 39 1 0 -2.718017 0.172074 -2.524616 40 1 0 -5.975991 -1.370746 0.872258 41 1 0 -5.105986 -0.185764 -3.169059 42 1 0 -3.784174 1.870322 2.347763 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189264 4.403717 -0.904957 45 1 0 5.064148 -0.542760 2.339073 46 1 0 3.254122 -0.529275 -1.559051 47 1 0 7.242930 -0.013644 1.340670 48 1 0 5.451399 0.004593 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382529 8.719662 3.123538 4.945226 7 N 5.805427 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835086 4.799753 2.196674 9 N 9.349130 12.933761 15.822807 9.619382 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732923 19 C 6.533214 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731761 4.208778 1.345629 22 C 1.710343 6.015025 10.141189 5.030171 5.800982 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679561 11.131350 5.174379 6.776872 25 C 6.931853 5.058494 6.174874 4.064825 2.089907 26 C 4.687709 8.734152 12.415696 6.486354 7.792302 27 C 4.985254 8.162600 11.110695 5.013458 7.062881 28 C 6.062621 10.025128 13.530506 7.443747 8.886002 29 C 6.297770 9.529674 12.338188 6.196080 8.251325 30 C 6.763655 10.391967 13.503877 7.326108 9.099927 31 C 8.182347 11.784569 14.765714 8.563966 10.370425 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520367 5.199144 36 H 4.846319 3.914400 5.431923 3.124690 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328971 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954295 2.578800 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993181 5.760224 4.855195 2.130670 43 H 2.443859 6.819031 11.099272 6.059637 6.589885 44 H 7.884371 6.061354 6.605165 4.668718 3.130922 45 H 4.404923 8.662803 12.625251 6.917479 7.887806 46 H 4.928049 7.580809 10.212502 4.182414 6.530094 47 H 6.755821 10.860545 14.509651 8.450480 9.722039 48 H 7.127429 10.038852 12.483707 6.421642 8.674014 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620550 11.151694 13.295654 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134773 11.886604 1.529507 14 C 2.976543 5.407494 6.876426 10.043008 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254442 12.994398 2.566520 17 C 5.484110 3.630270 4.466478 12.256875 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873155 5.025506 4.697242 14.280863 3.858740 20 C 6.819291 4.602646 4.890932 13.600075 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512925 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979745 14.531264 4.325160 24 C 2.452716 6.938485 8.890802 5.399652 5.567640 25 C 6.594111 1.327918 1.355652 12.343826 4.069051 26 C 3.742678 7.995496 9.863136 4.835584 6.807085 27 C 2.837544 6.984260 9.107210 4.835921 5.722695 28 C 4.879112 8.940680 10.899379 3.515398 7.935416 29 C 4.222036 8.044974 10.217638 3.514480 7.023155 30 C 5.079138 8.970451 11.070270 2.592837 8.037839 31 C 6.469269 10.143883 12.274011 1.169500 9.363643 32 H 3.324364 4.945839 5.917037 10.938223 2.137560 33 H 3.112787 2.718785 4.223296 9.657513 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080578 9.273048 2.816442 36 H 4.023678 5.499989 6.754220 11.015104 2.759812 37 H 3.183470 6.417010 7.837760 10.016457 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242480 3.558759 4.831007 11.546989 2.716234 40 H 7.614925 5.836482 5.196887 15.126218 4.719978 41 H 7.550322 5.200332 5.515136 13.995547 4.713481 42 H 6.480820 3.238618 2.156113 13.287110 3.897774 43 H 3.361954 7.264598 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100917 8.244673 9.945064 5.638847 7.038269 46 H 2.461207 6.384416 8.546432 5.654464 5.008887 47 H 5.844826 9.812644 11.704489 3.497562 8.886340 48 H 4.853919 8.325650 10.558226 3.495618 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160035 6.687948 8.310172 6.611824 4.721851 27 C 5.227209 6.046812 7.132303 5.283689 4.131877 28 C 7.355722 7.865976 9.434867 7.672177 5.972265 29 C 6.590918 7.326708 8.411081 6.556637 5.516105 30 C 7.549432 8.155162 9.488343 7.656318 6.313022 31 C 8.920860 9.493146 10.793831 8.952482 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337518 6.752511 8.532474 6.954346 4.842801 46 H 4.582425 5.548946 6.333404 4.472182 3.733568 47 H 8.292701 8.715859 10.397185 8.668041 6.866040 48 H 7.061069 7.838662 8.701082 6.854995 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126869 6.925435 4.114313 4.741018 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567561 4.128006 7.414803 5.156949 4.759501 26 C 9.124060 9.107340 2.503344 10.490291 10.477607 27 C 8.196843 7.623732 2.482315 9.483277 8.981920 28 C 10.336199 10.121190 3.772431 11.691627 11.500084 29 C 9.524193 8.803318 3.759334 10.793262 10.149288 30 C 10.525039 9.993441 4.270586 11.838559 11.359676 31 C 11.874154 11.218448 5.693911 13.172233 12.572928 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727617 4.237008 5.201401 35 H 4.537547 3.777305 4.084654 5.553788 4.932703 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308335 4.620370 7.162574 3.951295 5.120879 43 H 7.562883 8.271686 2.221480 8.916126 9.540055 44 H 5.448909 4.657663 8.147963 5.913761 5.172895 45 H 9.206974 9.459180 2.733606 10.582726 10.810302 46 H 7.470493 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131645 4.647485 12.615482 12.512227 48 H 9.895997 8.927109 4.628948 11.105778 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218759 8.242294 0.000000 26 C 8.987824 3.009792 11.079722 1.404609 9.261130 27 C 8.383481 3.777861 9.803428 1.404076 8.288684 28 C 10.113502 4.392486 12.197024 2.426404 10.192422 29 C 9.578559 4.954244 11.045008 2.426765 9.313710 30 C 10.390707 5.209824 12.190144 2.806816 10.223980 31 C 11.664536 6.608725 13.464012 4.230153 11.363390 32 H 4.769425 4.220665 4.865482 5.680620 5.927854 33 H 3.261330 3.777206 6.106375 4.773157 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504528 36 H 5.949460 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295418 7.529869 38 H 3.739829 5.586816 5.063216 5.681224 3.226183 39 H 4.610775 7.203545 3.373311 7.386083 4.187153 40 H 4.582139 8.530582 2.162913 10.014829 5.867915 41 H 5.564915 9.384275 2.144976 9.807311 5.253717 42 H 1.081380 6.874143 4.810134 8.374910 3.149133 43 H 7.545665 1.080707 9.799141 2.937995 8.440741 44 H 3.132634 8.506044 5.764047 8.849787 1.081015 45 H 8.994377 2.702509 11.292806 2.164357 9.474306 46 H 7.865916 4.051424 8.926236 2.148217 7.687798 47 H 10.908154 5.048812 13.172235 3.409707 11.036662 48 H 10.015845 5.899597 11.226525 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747594 5.238254 6.895622 6.475932 7.220502 34 H 6.981251 6.634802 8.246193 7.954540 8.686313 35 H 6.245106 4.596582 7.173438 5.787742 6.985435 36 H 7.692486 6.284875 8.739828 7.524398 8.674140 37 H 6.527785 5.374368 7.590610 6.620104 7.638408 38 H 6.928002 5.496710 7.831922 6.593306 7.692802 39 H 8.741979 7.057262 9.649944 8.147041 9.392508 40 H 11.161266 10.312501 12.409281 11.648636 12.641716 41 H 11.164347 9.507795 12.112838 10.597620 11.862484 42 H 9.276992 8.868908 10.477782 10.117390 10.870171 43 H 2.893277 4.318020 4.226228 5.310315 5.280275 44 H 9.867765 8.765281 10.700644 9.688537 10.625083 45 H 1.085494 3.404479 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564432 1.776572 0.000000 35 H 8.219014 3.060415 4.288061 4.715676 0.000000 36 H 9.943941 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550973 4.312316 4.500840 4.652593 3.455859 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012944 5.811267 6.567304 6.204106 5.484941 42 H 12.187951 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585016 5.190723 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829691 5.821921 6.887712 6.744694 46 H 4.593652 5.575168 4.868604 6.223851 3.671574 47 H 2.674519 8.946511 7.720998 9.032523 8.214597 48 H 2.673212 8.049072 7.047601 8.556583 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559566 8.254983 9.370030 44 H 7.140239 8.291999 3.748074 4.555456 6.653478 45 H 8.034874 6.819071 7.355559 9.204811 11.167891 46 H 5.409831 4.671592 4.716091 6.090209 9.581979 47 H 9.745262 8.545934 8.813001 10.686225 13.296655 48 H 7.740742 6.969859 6.781623 8.171286 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464734 4.165596 9.284409 0.000000 45 H 11.571456 9.171469 2.215262 10.154318 0.000000 46 H 8.520653 8.399933 4.799604 8.141220 4.297877 47 H 13.147738 11.232123 4.669341 11.549311 2.454356 48 H 10.575808 10.630548 6.335602 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680018656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2407 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3356 2971. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000004150 -0.000002002 2 9 -0.000000194 -0.000002999 -0.000002052 3 9 0.000000250 0.000001946 -0.000002395 4 8 0.000000128 0.000001810 0.000000691 5 7 -0.000000301 -0.000001586 0.000003114 6 7 0.000000061 -0.000000260 -0.000001058 7 7 -0.000000111 0.000000178 0.000004306 8 7 -0.000000298 -0.000001682 0.000005083 9 7 0.000000301 0.000003324 0.000002306 10 6 0.000000017 0.000000032 -0.000000263 11 6 0.000000093 -0.000000498 -0.000002281 12 6 -0.000000202 -0.000001884 0.000001297 13 6 0.000000054 0.000000529 -0.000000796 14 6 0.000000282 0.000001474 -0.000003766 15 6 -0.000000049 -0.000001337 -0.000001922 16 6 -0.000000020 -0.000000981 -0.000001692 17 6 0.000000296 0.000002602 -0.000000548 18 6 0.000000090 -0.000001441 -0.000001052 19 6 0.000000093 -0.000000557 -0.000002206 20 6 0.000000299 0.000003104 -0.000001111 21 6 -0.000000399 -0.000002557 0.000003447 22 6 -0.000000199 -0.000003613 -0.000001351 23 6 0.000000192 0.000001480 -0.000001828 24 6 0.000000004 -0.000000500 -0.000000145 25 6 -0.000000284 0.000000074 0.000005543 26 6 -0.000000474 -0.000001760 0.000000092 27 6 0.000000062 0.000001675 0.000000378 28 6 -0.000000181 -0.000000799 0.000001217 29 6 -0.000000088 0.000002663 0.000000595 30 6 0.000000116 0.000001484 0.000001112 31 6 0.000000294 0.000002528 0.000001743 32 1 -0.000000022 -0.000001731 -0.000003187 33 1 -0.000000260 -0.000001965 0.000001959 34 1 -0.000000319 -0.000003358 0.000000506 35 1 0.000000357 0.000002721 -0.000002973 36 1 0.000000356 0.000002084 -0.000004176 37 1 0.000000303 0.000001059 -0.000005271 38 1 0.000000084 0.000001927 0.000002155 39 1 0.000000342 0.000003826 0.000000059 40 1 -0.000000041 -0.000001807 -0.000002857 41 1 0.000000442 0.000004697 -0.000000853 42 1 -0.000000451 -0.000004004 0.000002614 43 1 -0.000000376 -0.000004954 -0.000001044 44 1 -0.000000161 0.000001198 0.000006756 45 1 -0.000000273 -0.000003432 -0.000000019 46 1 0.000000310 0.000002683 -0.000000203 47 1 -0.000000120 -0.000001691 0.000001189 48 1 0.000000392 0.000004444 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000047 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.29611603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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-0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.625727D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410094 0.846407 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784171 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064150 -0.542778 2.339072 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340671 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058497 6.174876 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917486 7.887813 46 H 4.928049 7.580805 10.212502 4.182409 6.530083 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038849 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831007 11.546994 2.716234 40 H 7.614924 5.836484 5.196892 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724107 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951299 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470490 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131650 4.647484 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045009 2.426765 9.313702 30 C 10.390704 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373312 7.386086 4.187152 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874143 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475925 7.220499 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928008 5.496706 7.831927 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276993 8.868901 10.477782 10.117383 10.870168 43 H 2.893275 4.318019 4.226227 5.310314 5.280274 44 H 9.867770 8.765273 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744691 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721003 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268854 4.181595 43 H 6.855971 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819065 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716083 6.090209 9.581978 47 H 9.745260 8.545930 8.813008 10.686231 13.296654 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215260 10.154328 0.000000 46 H 8.520654 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232126 4.669340 11.549320 2.454356 48 H 10.575811 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679284203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000429 -0.000004146 -0.000001941 2 9 -0.000000200 -0.000002990 -0.000002039 3 9 0.000000264 0.000001949 -0.000002390 4 8 0.000000157 0.000001820 0.000000712 5 7 -0.000000250 -0.000001606 0.000003085 6 7 0.000000083 -0.000000246 -0.000000989 7 7 -0.000000146 0.000000191 0.000004314 8 7 -0.000000298 -0.000001664 0.000005035 9 7 0.000000329 0.000003347 0.000002294 10 6 0.000000016 0.000000024 -0.000000272 11 6 0.000000068 -0.000000474 -0.000002290 12 6 -0.000000201 -0.000001876 0.000001288 13 6 0.000000066 0.000000546 -0.000000832 14 6 0.000000294 0.000001471 -0.000003776 15 6 0.000000043 -0.000001352 -0.000002010 16 6 -0.000000047 -0.000000998 -0.000001639 17 6 0.000000276 0.000002606 -0.000000568 18 6 -0.000000060 -0.000001464 -0.000001194 19 6 0.000000080 -0.000000557 -0.000002219 20 6 0.000000282 0.000003099 -0.000001096 21 6 -0.000000394 -0.000002545 0.000003472 22 6 -0.000000148 -0.000003625 -0.000001285 23 6 0.000000208 0.000001492 -0.000001859 24 6 -0.000000004 -0.000000494 -0.000000153 25 6 -0.000000296 0.000000081 0.000005552 26 6 -0.000000426 -0.000001763 0.000000067 27 6 0.000000107 0.000001698 0.000000398 28 6 -0.000000143 -0.000000790 0.000001141 29 6 -0.000000012 0.000002686 0.000000625 30 6 0.000000174 0.000001507 0.000001072 31 6 0.000000079 0.000002448 0.000001844 32 1 -0.000000030 -0.000001735 -0.000003174 33 1 -0.000000253 -0.000001971 0.000001961 34 1 -0.000000320 -0.000003382 0.000000527 35 1 0.000000358 0.000002723 -0.000002971 36 1 0.000000348 0.000002087 -0.000004174 37 1 0.000000303 0.000001057 -0.000005267 38 1 0.000000075 0.000001920 0.000002156 39 1 0.000000340 0.000003823 0.000000061 40 1 -0.000000046 -0.000001808 -0.000002860 41 1 0.000000452 0.000004695 -0.000000837 42 1 -0.000000458 -0.000004038 0.000002627 43 1 -0.000000402 -0.000004955 -0.000001027 44 1 -0.000000156 0.000001203 0.000006754 45 1 -0.000000247 -0.000003414 -0.000000006 46 1 0.000000308 0.000002674 -0.000000223 47 1 -0.000000145 -0.000001686 0.000001163 48 1 0.000000400 0.000004434 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000037 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.27917213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.316800D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947797 -0.992664 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410092 0.846408 9 7 0 8.794535 0.586768 -1.735844 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029994 19 6 0 -5.271853 -1.035239 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138367 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369733 -0.127330 0.707192 29 6 0 5.359254 -0.116866 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752281 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784169 1.870326 2.347763 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189263 4.403716 -0.904961 45 1 0 5.064147 -0.542771 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242931 -0.013653 1.340673 48 1 0 5.451399 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486357 7.792301 27 C 4.985254 8.162598 11.110697 5.013458 7.062876 28 C 6.062620 10.025125 13.530507 7.443751 8.886002 29 C 6.297770 9.529672 12.338191 6.196081 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765718 8.563969 10.370423 32 H 2.792844 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760224 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589885 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404921 8.662799 12.625251 6.917483 7.887808 46 H 4.928049 7.580807 10.212504 4.182412 6.530087 47 H 6.755820 10.860542 14.509652 8.450484 9.722039 48 H 7.127429 10.038850 12.483711 6.421642 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256880 2.548566 18 C 1.377986 6.117524 7.906386 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722694 28 C 4.879112 8.940681 10.899378 3.515399 7.935417 29 C 4.222036 8.044969 10.217632 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592838 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924178 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499989 6.754221 11.015107 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848571 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831008 11.546995 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264599 8.658625 7.724107 5.755685 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945066 5.638848 7.038270 46 H 2.461208 6.384408 8.546424 5.654465 5.008885 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853920 8.325643 10.558218 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310172 6.611823 4.721849 27 C 5.227209 6.046807 7.132303 5.283692 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337516 6.752511 8.532474 6.954344 4.842799 46 H 4.582426 5.548940 6.333404 4.472187 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866039 48 H 7.061070 7.838656 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128006 7.414802 5.156950 4.759502 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623734 2.482314 9.483278 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759333 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951296 5.120879 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448910 4.657663 8.147962 5.913762 5.172895 45 H 9.206972 9.459182 2.733605 10.582724 10.810303 46 H 7.470492 6.707306 2.674824 8.704698 8.043941 47 H 11.248155 11.131649 4.647484 12.615482 12.512230 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531774 9.800465 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987823 3.009790 11.079722 1.404608 9.261131 27 C 8.383475 3.777860 9.803430 1.404076 8.288679 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045010 2.426765 9.313704 30 C 10.390703 5.209823 12.190146 2.806816 10.223978 31 C 11.664533 6.608724 13.464016 4.230153 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739829 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386086 4.187153 40 H 4.582140 8.530579 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807314 5.253717 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994377 2.702507 11.292805 2.164357 9.474310 46 H 7.865909 4.051424 8.926238 2.148217 7.687790 47 H 10.908154 5.048810 13.172237 3.409707 11.036665 48 H 10.015837 5.899597 11.226528 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069396 7.517382 8.391114 33 H 5.747593 5.238247 6.895620 6.475925 7.220498 34 H 6.981248 6.634797 8.246189 7.954534 8.686309 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284877 8.739828 7.524401 8.674142 37 H 6.527784 5.374373 7.590610 6.620108 7.638411 38 H 6.928005 5.496708 7.831925 6.593304 7.692804 39 H 8.741983 7.057265 9.649948 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597624 11.862490 42 H 9.276989 8.868902 10.477779 10.117384 10.870166 43 H 2.893275 4.318018 4.226226 5.310314 5.280273 44 H 9.867767 8.765276 10.700646 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811266 6.567304 6.204106 5.484943 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829688 5.821923 6.887711 6.744693 46 H 4.593653 5.575169 4.868595 6.223845 3.671578 47 H 2.674519 8.946510 7.720998 9.032521 8.214598 48 H 2.673212 8.049073 7.047593 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555455 6.653479 45 H 8.034872 6.819068 7.355564 9.204815 11.167887 46 H 5.409835 4.671599 4.716087 6.090211 9.581980 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740746 6.969865 6.781620 8.171290 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171468 2.215259 10.154323 0.000000 46 H 8.520656 8.399926 4.799603 8.141212 4.297877 47 H 13.147743 11.232121 4.669339 11.549315 2.454356 48 H 10.575814 10.630541 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680424264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3424 3121. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000004079 -0.000002154 2 9 -0.000000178 -0.000003006 -0.000001999 3 9 0.000000267 0.000001946 -0.000002382 4 8 0.000000129 0.000001832 0.000000691 5 7 -0.000000267 -0.000001526 0.000003015 6 7 -0.000000056 -0.000000248 -0.000001436 7 7 -0.000000159 0.000000163 0.000004369 8 7 -0.000000394 -0.000001615 0.000005079 9 7 0.000000114 0.000003280 0.000002394 10 6 0.000000006 0.000000043 -0.000000256 11 6 0.000000053 -0.000000493 -0.000002353 12 6 -0.000000237 -0.000001848 0.000001316 13 6 0.000000077 0.000000549 -0.000000888 14 6 0.000000265 0.000001457 -0.000003779 15 6 -0.000000194 -0.000001393 -0.000001703 16 6 0.000000004 -0.000000981 -0.000001682 17 6 0.000000249 0.000002590 -0.000000554 18 6 -0.000000118 -0.000001529 -0.000000582 19 6 0.000000031 -0.000000567 -0.000002215 20 6 0.000000330 0.000003102 -0.000001063 21 6 -0.000000341 -0.000002641 0.000003494 22 6 -0.000000356 -0.000003679 -0.000001103 23 6 0.000000213 0.000001506 -0.000001910 24 6 -0.000000025 -0.000000497 -0.000000189 25 6 -0.000000177 0.000000024 0.000005507 26 6 0.000000027 -0.000001680 0.000000311 27 6 0.000000203 0.000001744 -0.000000088 28 6 -0.000000072 -0.000000724 0.000000758 29 6 0.000000350 0.000002724 0.000000788 30 6 0.000000050 0.000001466 0.000001159 31 6 0.000000147 0.000002491 0.000001806 32 1 -0.000000013 -0.000001730 -0.000003180 33 1 -0.000000260 -0.000001975 0.000001957 34 1 -0.000000314 -0.000003365 0.000000514 35 1 0.000000368 0.000002731 -0.000002984 36 1 0.000000361 0.000002089 -0.000004172 37 1 0.000000308 0.000001050 -0.000005263 38 1 0.000000086 0.000001911 0.000002154 39 1 0.000000328 0.000003818 0.000000076 40 1 -0.000000050 -0.000001812 -0.000002848 41 1 0.000000449 0.000004694 -0.000000836 42 1 -0.000000465 -0.000004013 0.000002635 43 1 -0.000000421 -0.000004954 -0.000001119 44 1 -0.000000171 0.000001212 0.000006750 45 1 -0.000000315 -0.000003446 0.000000048 46 1 0.000000188 0.000002663 -0.000000231 47 1 -0.000000234 -0.000001714 0.000001162 48 1 0.000000338 0.000004428 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000034 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 Trust test= 0.00D+00 RLast= 7.02D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.86352325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.262444D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127333 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263360 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340672 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058496 6.174876 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025126 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860544 14.509653 8.450486 9.722043 48 H 7.127429 10.038849 12.483710 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831007 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896895 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516105 30 C 7.549432 8.155160 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292701 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287802 9.147639 25 C 4.567563 4.128006 7.414803 5.156951 4.759502 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951298 5.120880 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172895 45 H 9.206974 9.459185 2.733606 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895996 8.927110 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392486 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226183 39 H 4.610774 7.203547 3.373312 7.386087 4.187152 40 H 4.582142 8.530580 2.162912 10.014827 5.867918 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764049 8.849786 1.081015 45 H 8.994382 2.702508 11.292808 2.164357 9.474315 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620109 7.638410 38 H 6.928008 5.496706 7.831927 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607647 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181595 43 H 6.855972 5.696007 6.559569 8.254986 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034872 6.819067 7.355567 9.204817 11.167889 46 H 5.409836 4.671601 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740746 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215261 10.154328 0.000000 46 H 8.520655 8.399923 4.799604 8.141207 4.297877 47 H 13.147744 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679404906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2271 2048. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000004154 -0.000001846 2 9 -0.000000173 -0.000003018 -0.000001917 3 9 0.000000298 0.000001952 -0.000002373 4 8 0.000000139 0.000001804 0.000000710 5 7 -0.000000265 -0.000001603 0.000003102 6 7 0.000000123 -0.000000230 -0.000001080 7 7 -0.000000153 0.000000221 0.000004295 8 7 -0.000000298 -0.000001668 0.000005052 9 7 0.000000076 0.000003279 0.000002412 10 6 0.000000021 0.000000043 -0.000000286 11 6 -0.000000004 -0.000000485 -0.000002361 12 6 -0.000000203 -0.000001882 0.000001281 13 6 0.000000121 0.000000572 -0.000000894 14 6 0.000000294 0.000001477 -0.000003782 15 6 0.000000204 -0.000001311 -0.000002004 16 6 -0.000000029 -0.000000969 -0.000001729 17 6 0.000000211 0.000002594 -0.000000589 18 6 -0.000000327 -0.000001532 -0.000001078 19 6 -0.000000015 -0.000000572 -0.000002234 20 6 0.000000337 0.000003092 -0.000001031 21 6 -0.000000421 -0.000002548 0.000003478 22 6 -0.000000206 -0.000003624 -0.000001296 23 6 0.000000208 0.000001507 -0.000001924 24 6 -0.000000140 -0.000000520 -0.000000182 25 6 -0.000000257 0.000000065 0.000005531 26 6 -0.000000122 -0.000001706 0.000000265 27 6 0.000000128 0.000001720 0.000000057 28 6 -0.000000060 -0.000000727 0.000000785 29 6 0.000000225 0.000002702 0.000000798 30 6 -0.000000044 0.000001447 0.000001220 31 6 0.000000387 0.000002533 0.000001701 32 1 -0.000000044 -0.000001749 -0.000003146 33 1 -0.000000234 -0.000001971 0.000001962 34 1 -0.000000326 -0.000003387 0.000000540 35 1 0.000000357 0.000002725 -0.000002959 36 1 0.000000349 0.000002089 -0.000004170 37 1 0.000000307 0.000001053 -0.000005261 38 1 0.000000074 0.000001917 0.000002167 39 1 0.000000335 0.000003819 0.000000079 40 1 -0.000000043 -0.000001810 -0.000002844 41 1 0.000000451 0.000004694 -0.000000830 42 1 -0.000000455 -0.000004032 0.000002625 43 1 -0.000000374 -0.000004952 -0.000001025 44 1 -0.000000162 0.000001197 0.000006762 45 1 -0.000000323 -0.000003439 0.000000059 46 1 0.000000261 0.000002663 -0.000000175 47 1 -0.000000199 -0.000001702 0.000001191 48 1 0.000000350 0.000004426 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000030 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 Trust test= 0.00D+00 RLast= 5.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.48434867D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 -0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.114619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561668 -1.047581 1.718909 3 9 0 -6.947795 -0.992661 -1.521989 4 8 0 -0.807759 0.398530 -1.194510 5 7 0 -2.257176 1.996784 0.867209 6 7 0 1.600884 -1.023179 0.196055 7 7 0 -2.030860 2.790812 -0.214897 8 7 0 -3.938697 3.410088 0.846413 9 7 0 8.794535 0.586765 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428439 0.829433 1.090161 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760110 -2.410686 -0.970282 15 6 0 0.517466 -1.308915 0.858054 16 6 0 -3.939335 -0.824390 0.434776 17 6 0 -3.439291 -0.162852 -1.786856 18 6 0 2.690350 -0.894905 1.029994 19 6 0 -5.271854 -1.035237 0.121274 20 6 0 -4.765941 -0.361742 -2.155281 21 6 0 -3.400448 2.371646 1.469807 22 6 0 2.418389 -1.093080 2.364939 23 6 0 -5.660447 -0.795981 -1.188874 24 6 0 3.998590 -0.576511 0.455488 25 6 0 -3.068676 3.618147 -0.172196 26 6 0 5.138365 -0.425946 1.262438 27 6 0 4.132253 -0.415503 -0.932907 28 6 0 6.369731 -0.127316 0.707191 29 6 0 5.359256 -0.116882 -1.500661 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755722 0.335791 -1.260865 32 1 0 -1.480742 -1.969852 1.007715 33 1 0 -0.388571 1.150083 1.200265 34 1 0 -1.755646 0.368894 2.023101 35 1 0 -0.120342 -1.965569 -1.733714 36 1 0 -1.752281 -2.572953 -1.399088 37 1 0 -0.343100 -3.381671 -0.694411 38 1 0 -1.067924 1.334592 -1.263355 39 1 0 -2.718018 0.172075 -2.524616 40 1 0 -5.975991 -1.370744 0.872259 41 1 0 -5.105987 -0.185762 -3.169058 42 1 0 -3.784173 1.870319 2.347764 43 1 0 3.092612 -1.056655 3.208754 44 1 0 -3.189263 4.403718 -0.904952 45 1 0 5.064143 -0.542744 2.339074 46 1 0 3.254126 -0.529290 -1.559054 47 1 0 7.242926 -0.013628 1.340673 48 1 0 5.451403 0.004577 -2.574820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497559 4.261838 6.304181 0.000000 5 N 4.899494 3.419832 6.053673 2.984278 0.000000 6 N 2.573561 5.382529 8.719662 3.123538 4.945225 7 N 5.805426 4.562482 6.340300 2.859831 1.361122 8 N 6.986771 4.557874 5.835083 4.799753 2.196674 9 N 9.349130 12.933761 15.822809 9.619383 11.441345 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503001 2.910184 6.372334 2.406375 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970758 4.342598 5.732921 19 C 6.533212 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764657 3.432078 5.731760 4.208777 1.345629 22 C 1.710343 6.015024 10.141188 5.030170 5.800980 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679560 11.131349 5.174378 6.776870 25 C 6.931851 5.058492 6.174873 4.064825 2.089907 26 C 4.687708 8.734149 12.415694 6.486351 7.792294 27 C 4.985254 8.162601 11.110697 5.013462 7.062885 28 C 6.062620 10.025125 13.530505 7.443745 8.885996 29 C 6.297770 9.529676 12.338191 6.196084 8.251329 30 C 6.763654 10.391967 13.503879 7.326109 9.099926 31 C 8.182347 11.784569 14.765716 8.563967 10.370425 32 H 2.792845 2.384666 6.102702 3.303322 4.044353 33 H 3.169607 3.894516 7.417913 2.544700 2.078344 34 H 3.160725 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520367 5.199144 36 H 4.846319 3.914402 5.431924 3.124690 5.125770 37 H 3.964990 4.650943 7.072076 3.841345 5.918626 38 H 5.097639 4.559320 6.328971 0.973980 2.528265 39 H 6.397221 4.495198 4.500321 2.338708 3.878972 40 H 6.954293 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638279 2.993177 5.760221 4.855194 2.130670 43 H 2.443859 6.819030 11.099270 6.059637 6.589883 44 H 7.884369 6.061352 6.605164 4.668718 3.130922 45 H 4.404922 8.662798 12.625248 6.917474 7.887794 46 H 4.928049 7.580812 10.212506 4.182422 6.530103 47 H 6.755821 10.860542 14.509649 8.450477 9.722030 48 H 7.127429 10.038854 12.483712 6.421648 8.674021 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151695 13.295655 0.000000 10 C 3.259665 2.981939 4.402419 10.472068 0.000000 11 C 2.489918 4.477496 5.836145 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134771 11.886606 1.529507 14 C 2.976543 5.407495 6.876425 10.043010 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539523 16 C 5.548921 4.139328 4.254440 12.994399 2.566520 17 C 5.484110 3.630271 4.466477 12.256877 2.548566 18 C 1.377986 6.117523 7.906386 6.863402 4.428452 19 C 6.873155 5.025505 4.697239 14.280865 3.858740 20 C 6.819292 4.602647 4.890931 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512925 22 C 2.318892 6.444842 7.937065 7.764893 4.747994 23 C 7.395713 5.194961 4.979742 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343827 4.069051 26 C 3.742677 7.995489 9.863128 4.835585 6.807081 27 C 2.837544 6.984265 9.107215 4.835921 5.722697 28 C 4.879112 8.940674 10.899372 3.515398 7.935414 29 C 4.222036 8.044979 10.217642 3.514481 7.023157 30 C 5.079138 8.970451 11.070269 2.592837 8.037839 31 C 6.469269 10.143883 12.274012 1.169500 9.363644 32 H 3.324364 4.945840 5.917036 10.938224 2.137560 33 H 3.112786 2.718785 4.223297 9.657512 2.161856 34 H 4.067217 3.309088 3.924178 11.201941 2.202354 35 H 2.752222 5.346031 7.080578 9.273050 2.816442 36 H 4.023679 5.499990 6.754219 11.015106 2.759812 37 H 3.183471 6.417010 7.837759 10.016459 3.494632 38 H 3.848571 2.036440 4.123123 9.902051 1.933723 39 H 5.242480 3.558760 4.831007 11.546991 2.716234 40 H 7.614925 5.836482 5.196883 15.126220 4.719978 41 H 7.550322 5.200334 5.515135 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287110 3.897773 43 H 3.361954 7.264596 8.658624 7.724108 5.755684 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244661 9.945052 5.638848 7.038263 46 H 2.461208 6.384427 8.546443 5.654465 5.008892 47 H 5.844826 9.812634 11.704479 3.497562 8.886336 48 H 4.853920 8.325660 10.558235 3.495618 7.400953 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175511 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895399 18 C 3.667875 4.465578 5.896893 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842428 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798672 2.532069 3.406132 5.982986 5.410251 22 C 3.907405 4.485443 6.150401 4.791936 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160034 6.687942 8.310169 6.611826 4.721850 27 C 5.227209 6.046814 7.132305 5.283688 4.131877 28 C 7.355721 7.865970 9.434865 7.672179 5.972264 29 C 6.590918 7.326710 8.411083 6.556637 5.516104 30 C 7.549432 8.155161 9.488343 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941453 2.866093 3.708904 6.203337 5.552554 43 H 4.942701 5.337197 7.144293 5.843049 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034358 45 H 6.337517 6.752501 8.532469 6.954349 4.842800 46 H 4.582426 5.548953 6.333409 4.472180 3.733568 47 H 8.292700 8.715852 10.397182 8.668044 6.866040 48 H 7.061069 7.838667 8.701087 6.854994 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125670 2.427395 0.000000 21 C 3.402401 4.126868 6.925433 4.114311 4.741017 22 C 6.649691 7.239831 1.376705 8.011068 8.519498 23 C 2.366278 2.385785 8.641121 1.387349 1.386596 24 C 7.941821 7.779544 1.463872 9.287802 9.147636 25 C 4.567560 4.128006 7.414801 5.156947 4.759501 26 C 9.124057 9.107338 2.503343 10.490288 10.477605 27 C 8.196845 7.623735 2.482315 9.483279 8.981923 28 C 10.336197 10.121188 3.772431 11.691626 11.500082 29 C 9.524195 8.803321 3.759334 10.793264 10.149291 30 C 10.525039 9.993443 4.270586 11.838559 11.359677 31 C 11.874155 11.218450 5.693911 13.172234 12.572930 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952152 4.199189 4.727614 4.237009 5.201401 35 H 4.537548 3.777305 4.084654 5.553789 4.932704 36 H 3.347198 2.967314 5.334159 4.130794 3.813585 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308331 4.620369 7.162572 3.951292 5.120877 43 H 7.562882 8.271685 2.221481 8.916125 9.540054 44 H 5.448907 4.657663 8.147961 5.913760 5.172895 45 H 9.206969 9.459176 2.733605 10.582722 10.810298 46 H 7.470497 6.707310 2.674824 8.704701 8.043944 47 H 11.248153 11.131643 4.647485 12.615480 12.512225 48 H 9.896000 8.927115 4.628948 11.105782 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712753 8.830937 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664242 5.218758 8.242293 0.000000 26 C 8.987817 3.009791 11.079720 1.404608 9.261122 27 C 8.383485 3.777860 9.803431 1.404076 8.288690 28 C 10.113496 4.392485 12.197023 2.426404 10.192416 29 C 9.578563 4.954243 11.045010 2.426765 9.313715 30 C 10.390706 5.209824 12.190145 2.806816 10.223980 31 C 11.664536 6.608725 13.464014 4.230153 11.363390 32 H 4.769424 4.220665 4.865481 5.680619 5.927854 33 H 3.261330 3.777204 6.106375 4.773154 3.893322 34 H 2.650004 4.435853 5.188563 6.038413 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504528 36 H 5.949459 5.809683 4.298323 6.363784 6.447315 37 H 6.865266 4.714138 5.933335 5.295419 7.529869 38 H 3.739829 5.586814 5.063216 5.681224 3.226183 39 H 4.610774 7.203544 3.373311 7.386083 4.187154 40 H 4.582136 8.530581 2.162912 10.014828 5.867913 41 H 5.564914 9.384274 2.144976 9.807311 5.253717 42 H 1.081380 6.874140 4.810132 8.374908 3.149133 43 H 7.545662 1.080707 9.799139 2.937994 8.440739 44 H 3.132634 8.506042 5.764046 8.849786 1.081015 45 H 8.994365 2.702508 11.292802 2.164357 9.474293 46 H 7.865925 4.051424 8.926240 2.148217 7.687810 47 H 10.908145 5.048811 13.172233 3.409708 11.036652 48 H 10.015852 5.899597 11.226529 3.410439 9.561498 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747587 5.238256 6.895616 6.475934 7.220500 34 H 6.981244 6.634803 8.246187 7.954540 8.686310 35 H 6.245108 4.596581 7.173440 5.787742 6.985436 36 H 7.692487 6.284874 8.739830 7.524398 8.674141 37 H 6.527789 5.374366 7.590613 6.620102 7.638409 38 H 6.927998 5.496714 7.831918 6.593310 7.692803 39 H 8.741977 7.057265 9.649943 8.147045 9.392509 40 H 11.161263 10.312502 12.409279 11.648638 12.641717 41 H 11.164345 9.507798 12.112837 10.597623 11.862486 42 H 9.276985 8.868911 10.477776 10.117393 10.870170 43 H 2.893276 4.318019 4.226227 5.310314 5.280274 44 H 9.867757 8.765288 10.700638 9.688543 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062387 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455859 40 H 14.000801 4.537019 6.138519 4.707663 6.436889 41 H 13.012946 5.811266 6.567304 6.204107 5.484941 42 H 12.187951 4.674231 3.655900 2.544524 6.692993 43 H 6.607646 5.156944 4.585014 5.190720 5.964662 44 H 11.681926 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821910 6.887702 6.744696 46 H 4.593653 5.575168 4.868611 6.223856 3.671572 47 H 2.674519 8.946511 7.720990 9.032515 8.214600 48 H 2.673212 8.049072 7.047606 8.556586 5.969362 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157121 6.977049 4.550296 5.268853 4.181587 43 H 6.855972 5.696009 6.559565 8.254982 9.370028 44 H 7.140239 8.291999 3.748075 4.555457 6.653476 45 H 8.034876 6.819077 7.355551 9.204807 11.167886 46 H 5.409829 4.671586 4.716101 6.090215 9.581983 47 H 9.745264 8.545939 8.812996 10.686222 13.296652 48 H 7.740741 6.969855 6.781631 8.171292 12.014958 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423626 7.523207 0.000000 44 H 5.464735 4.165596 9.284407 0.000000 45 H 11.571452 9.171457 2.215261 10.154305 0.000000 46 H 8.520658 8.399940 4.799604 8.141233 4.297877 47 H 13.147736 11.232115 4.669340 11.549301 2.454356 48 H 10.575814 10.630555 6.335601 9.838802 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8681282944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000004082 -0.000002207 2 9 -0.000000187 -0.000003004 -0.000002057 3 9 0.000000248 0.000001944 -0.000002393 4 8 0.000000118 0.000001833 0.000000680 5 7 -0.000000270 -0.000001518 0.000003003 6 7 -0.000000067 -0.000000257 -0.000001353 7 7 -0.000000156 0.000000150 0.000004373 8 7 -0.000000399 -0.000001596 0.000005093 9 7 0.000000267 0.000003312 0.000002323 10 6 0.000000017 0.000000047 -0.000000247 11 6 0.000000102 -0.000000513 -0.000002311 12 6 -0.000000232 -0.000001839 0.000001317 13 6 0.000000060 0.000000526 -0.000000815 14 6 0.000000266 0.000001461 -0.000003764 15 6 -0.000000309 -0.000001405 -0.000001704 16 6 -0.000000010 -0.000000987 -0.000001676 17 6 0.000000277 0.000002600 -0.000000559 18 6 0.000000132 -0.000001478 -0.000000609 19 6 0.000000084 -0.000000561 -0.000002199 20 6 0.000000305 0.000003105 -0.000001100 21 6 -0.000000336 -0.000002650 0.000003476 22 6 -0.000000322 -0.000003658 -0.000001184 23 6 0.000000202 0.000001492 -0.000001860 24 6 0.000000071 -0.000000488 -0.000000156 25 6 -0.000000171 -0.000000003 0.000005516 26 6 -0.000000181 -0.000001712 0.000000203 27 6 0.000000162 0.000001723 0.000000103 28 6 -0.000000147 -0.000000776 0.000000962 29 6 0.000000191 0.000002715 0.000000702 30 6 0.000000117 0.000001481 0.000001110 31 6 0.000000055 0.000002479 0.000001844 32 1 -0.000000008 -0.000001725 -0.000003199 33 1 -0.000000273 -0.000001969 0.000001958 34 1 -0.000000318 -0.000003357 0.000000499 35 1 0.000000366 0.000002730 -0.000002988 36 1 0.000000356 0.000002084 -0.000004179 37 1 0.000000304 0.000001057 -0.000005269 38 1 0.000000093 0.000001918 0.000002152 39 1 0.000000337 0.000003822 0.000000063 40 1 -0.000000041 -0.000001809 -0.000002855 41 1 0.000000445 0.000004696 -0.000000847 42 1 -0.000000472 -0.000003998 0.000002641 43 1 -0.000000408 -0.000004953 -0.000001129 44 1 -0.000000173 0.000001212 0.000006751 45 1 -0.000000307 -0.000003444 -0.000000007 46 1 0.000000223 0.000002668 -0.000000226 47 1 -0.000000192 -0.000001704 0.000001177 48 1 0.000000352 0.000004431 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000030 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.82D-12 DEPred=-1.11D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.66540216D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.551514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561665 -1.047584 1.718910 3 9 0 -6.947796 -0.992668 -1.521983 4 8 0 -0.807761 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214906 8 7 0 -3.938695 3.410095 0.846405 9 7 0 8.794536 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824393 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035242 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400447 2.371653 1.469801 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795987 -1.188870 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068675 3.618148 -0.172206 26 6 0 5.138370 -0.425967 1.262438 27 6 0 4.132249 -0.415483 -0.932903 28 6 0 6.369736 -0.127337 0.707191 29 6 0 5.359252 -0.116860 -1.500657 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200262 34 1 0 -1.755648 0.368899 2.023098 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752279 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172073 -2.524616 40 1 0 -5.975989 -1.370750 0.872264 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784170 1.870330 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904965 45 1 0 5.064151 -0.542783 2.339072 46 1 0 3.254119 -0.529253 -1.559048 47 1 0 7.242934 -0.013666 1.340671 48 1 0 5.451396 0.004615 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419838 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945225 7 N 5.805430 4.562486 6.340301 2.859829 1.361122 8 N 6.986775 4.557885 5.835090 4.799753 2.196674 9 N 9.349130 12.933759 15.822812 9.619385 11.441344 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123595 6.378011 2.386894 3.823055 12 C 3.503005 2.910186 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818553 5.004336 15 C 1.755668 4.177160 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432088 5.731764 4.208778 1.345629 22 C 1.710343 6.015021 10.141189 5.030175 5.800985 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174382 6.776872 25 C 6.931856 5.058499 6.174877 4.064824 2.089907 26 C 4.687709 8.734150 12.415698 6.486360 7.792308 27 C 4.985254 8.162596 11.110696 5.013457 7.062874 28 C 6.062620 10.025126 13.530509 7.443754 8.886007 29 C 6.297770 9.529671 12.338191 6.196080 8.251318 30 C 6.763654 10.391964 13.503881 7.326111 9.099926 31 C 8.182347 11.784567 14.765718 8.563969 10.370424 32 H 2.792845 2.384662 6.102700 3.303322 4.044355 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432718 3.354458 2.058554 35 H 4.442599 4.960444 6.899675 2.520366 5.199144 36 H 4.846318 3.914399 5.431924 3.124688 5.125770 37 H 3.964988 4.650938 7.072075 3.841344 5.918626 38 H 5.097643 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954290 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993190 5.760227 4.855196 2.130670 43 H 2.443860 6.819027 11.099270 6.059641 6.589888 44 H 7.884373 6.061359 6.605169 4.668717 3.130922 45 H 4.404922 8.662801 12.625254 6.917488 7.887817 46 H 4.928049 7.580804 10.212502 4.182408 6.530081 47 H 6.755821 10.860544 14.509655 8.450489 9.722047 48 H 7.127429 10.038848 12.483710 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134775 11.886607 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254448 12.994399 2.566520 17 C 5.484112 3.630268 4.466478 12.256881 2.548566 18 C 1.377987 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025508 4.697248 14.280865 3.858739 20 C 6.819294 4.602645 4.890933 13.600081 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512927 22 C 2.318892 6.444848 7.937069 7.764893 4.747997 23 C 7.395714 5.194961 4.979749 14.531268 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995504 9.863142 4.835585 6.807088 27 C 2.837544 6.984251 9.107202 4.835921 5.722693 28 C 4.879112 8.940687 10.899383 3.515398 7.935419 29 C 4.222036 8.044967 10.217629 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037840 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752223 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848572 2.036438 4.123123 9.902052 1.933723 39 H 5.242483 3.558755 4.831006 11.546996 2.716234 40 H 7.614923 5.836485 5.196894 15.126219 4.719977 41 H 7.550325 5.200331 5.515136 13.995555 4.713482 42 H 6.480819 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264602 8.658628 7.724108 5.755687 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244687 9.945076 5.638848 7.038274 46 H 2.461208 6.384400 8.546417 5.654465 5.008882 47 H 5.844826 9.812655 11.704498 3.497562 8.886345 48 H 4.853919 8.325637 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561829 3.647653 1.396627 3.591320 4.895401 18 C 3.667875 4.465581 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842426 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410252 22 C 3.907405 4.485448 6.150403 4.791935 2.435324 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050094 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687953 8.310175 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865979 9.434870 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516105 30 C 7.549432 8.155161 9.488344 7.656318 6.313022 31 C 8.920861 9.493146 10.793833 8.952483 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744263 3.893808 2.131707 3.594445 4.909599 40 H 5.172943 5.056530 3.427959 5.628662 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007307 42 H 4.941457 2.866094 3.708910 6.203342 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752519 8.532478 6.954343 4.842800 46 H 4.582425 5.548936 6.333401 4.472188 3.733568 47 H 8.292701 8.715866 10.397190 8.668039 6.866040 48 H 7.061069 7.838654 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402409 4.126869 6.925435 4.114318 4.741018 22 C 6.649690 7.239834 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641123 1.387349 1.386596 24 C 7.941821 7.779547 1.463873 9.287802 9.147640 25 C 4.567565 4.128006 7.414804 5.156953 4.759502 26 C 9.124060 9.107345 2.503343 10.490291 10.477612 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336199 10.121195 3.772431 11.691628 11.500089 29 C 9.524191 8.803320 3.759334 10.793262 10.149291 30 C 10.525039 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572934 32 H 2.772184 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727617 4.237007 5.201399 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347197 2.967316 5.334159 4.130794 3.813587 37 H 4.554957 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308341 4.620372 7.162573 3.951301 5.120880 43 H 7.562881 8.271688 2.221480 8.916124 9.540056 44 H 5.448913 4.657662 8.147964 5.913766 5.172895 45 H 9.206975 9.459186 2.733605 10.582727 10.810307 46 H 7.470490 6.707304 2.674824 8.704695 8.043940 47 H 11.248158 11.131652 4.647485 12.615484 12.512233 48 H 9.895995 8.927111 4.628948 11.105777 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029088 2.531775 9.800466 0.000000 25 C 2.088064 7.664246 5.218762 8.242294 0.000000 26 C 8.987829 3.009791 11.079725 1.404608 9.261137 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113506 4.392485 12.197027 2.426404 10.192429 29 C 9.578552 4.954243 11.045009 2.426765 9.313701 30 C 10.390705 5.209824 12.190147 2.806816 10.223979 31 C 11.664534 6.608725 13.464016 4.230153 11.363389 32 H 4.769427 4.220665 4.865480 5.680619 5.927856 33 H 3.261329 3.777209 6.106375 4.773156 3.893321 34 H 2.650004 4.435858 5.188560 6.038416 4.135338 35 H 6.311347 4.899526 5.688371 4.867000 6.504528 36 H 5.949463 5.809682 4.298324 6.363784 6.447315 37 H 6.865269 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586819 5.063217 5.681227 3.226182 39 H 4.610773 7.203548 3.373312 7.386088 4.187150 40 H 4.582145 8.530579 2.162912 10.014827 5.867921 41 H 5.564914 9.384277 2.144977 9.807315 5.253716 42 H 1.081380 6.874144 4.810138 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440744 44 H 3.132634 8.506046 5.764050 8.849787 1.081015 45 H 8.994387 2.702508 11.292809 2.164357 9.474320 46 H 7.865903 4.051424 8.926236 2.148217 7.687782 47 H 10.908161 5.048811 13.172239 3.409707 11.036673 48 H 10.015833 5.899597 11.226527 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747600 5.238246 6.895626 6.475925 7.220500 34 H 6.981254 6.634797 8.246195 7.954535 8.686312 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739827 7.524400 8.674141 37 H 6.527781 5.374374 7.590607 6.620109 7.638409 38 H 6.928010 5.496706 7.831929 6.593303 7.692805 39 H 8.741986 7.057265 9.649952 8.147045 9.392514 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164353 9.507799 12.112845 10.597624 11.862491 42 H 9.276995 8.868901 10.477784 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867773 8.765272 10.700652 9.688528 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564434 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842201 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312316 4.500840 4.652592 3.455864 40 H 14.000800 4.537016 6.138519 4.707661 6.436888 41 H 13.012951 5.811266 6.567303 6.204104 5.484945 42 H 12.187949 4.674236 3.655898 2.544524 6.692997 43 H 6.607646 5.156944 4.585019 5.190725 5.964662 44 H 11.681924 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821932 6.887719 6.744691 46 H 4.593653 5.575169 4.868590 6.223843 3.671579 47 H 2.674519 8.946510 7.721006 9.032528 8.214596 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120040 4.649626 2.380132 0.000000 40 H 4.944092 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157127 6.977054 4.550296 5.268854 4.181598 43 H 6.855971 5.696007 6.559570 8.254987 9.370026 44 H 7.140238 8.291999 3.748073 4.555452 6.653484 45 H 8.034871 6.819064 7.355571 9.204820 11.167889 46 H 5.409836 4.671602 4.716081 6.090209 9.581977 47 H 9.745260 8.545929 8.813012 10.686234 13.296654 48 H 7.740746 6.969867 6.781616 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423629 7.523211 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571462 9.171477 2.215260 10.154333 0.000000 46 H 8.520655 8.399922 4.799604 8.141203 4.297877 47 H 13.147746 11.232128 4.669340 11.549324 2.454356 48 H 10.575812 10.630538 6.335601 9.838774 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678182838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2875 1260. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004111 -0.000001986 2 9 -0.000000199 -0.000002995 -0.000001976 3 9 0.000000267 0.000001951 -0.000002386 4 8 0.000000144 0.000001813 0.000000720 5 7 -0.000000248 -0.000001599 0.000003062 6 7 0.000000050 -0.000000221 -0.000001235 7 7 -0.000000203 0.000000191 0.000004370 8 7 -0.000000313 -0.000001652 0.000005024 9 7 0.000000220 0.000003329 0.000002343 10 6 0.000000006 0.000000026 -0.000000277 11 6 0.000000057 -0.000000444 -0.000002338 12 6 -0.000000201 -0.000001875 0.000001293 13 6 0.000000082 0.000000556 -0.000000889 14 6 0.000000304 0.000001471 -0.000003779 15 6 0.000000061 -0.000001393 -0.000001837 16 6 -0.000000022 -0.000000978 -0.000001682 17 6 0.000000253 0.000002602 -0.000000555 18 6 -0.000000153 -0.000001513 -0.000000942 19 6 0.000000024 -0.000000568 -0.000002223 20 6 0.000000315 0.000003095 -0.000001065 21 6 -0.000000349 -0.000002580 0.000003501 22 6 -0.000000309 -0.000003669 -0.000001245 23 6 0.000000221 0.000001501 -0.000001894 24 6 -0.000000077 -0.000000497 -0.000000217 25 6 -0.000000257 0.000000103 0.000005494 26 6 -0.000000131 -0.000001724 0.000000219 27 6 0.000000157 0.000001742 0.000000093 28 6 -0.000000079 -0.000000737 0.000000733 29 6 0.000000294 0.000002729 0.000000826 30 6 0.000000161 0.000001506 0.000001123 31 6 -0.000000040 0.000002401 0.000001900 32 1 -0.000000027 -0.000001740 -0.000003160 33 1 -0.000000240 -0.000001974 0.000001964 34 1 -0.000000319 -0.000003390 0.000000524 35 1 0.000000357 0.000002723 -0.000002966 36 1 0.000000348 0.000002090 -0.000004170 37 1 0.000000307 0.000001052 -0.000005265 38 1 0.000000078 0.000001915 0.000002161 39 1 0.000000336 0.000003820 0.000000071 40 1 -0.000000047 -0.000001810 -0.000002852 41 1 0.000000451 0.000004694 -0.000000830 42 1 -0.000000462 -0.000004050 0.000002621 43 1 -0.000000387 -0.000004946 -0.000001042 44 1 -0.000000165 0.000001209 0.000006757 45 1 -0.000000306 -0.000003426 0.000000048 46 1 0.000000245 0.000002657 -0.000000198 47 1 -0.000000221 -0.000001702 0.000001178 48 1 0.000000341 0.000004418 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000023 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 0.00D+00 DEPred=-1.55D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.45012053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 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0.00000 3.13658 D84 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13384 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D90 -0.00816 -0.00000 0.00000 -0.00001 -0.00001 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00001 -0.00001 3.12885 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.319999D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947795 -0.992664 -1.521987 4 8 0 -0.807759 0.398529 -1.194511 5 7 0 -2.257176 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214902 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172201 26 6 0 5.138368 -0.425959 1.262438 27 6 0 4.132250 -0.415491 -0.932905 28 6 0 6.369733 -0.127329 0.707191 29 6 0 5.359253 -0.116868 -1.500659 30 6 0 6.491203 0.029706 -0.683635 31 6 0 7.755721 0.335792 -1.260865 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975991 -1.370745 0.872261 41 1 0 -5.105988 -0.185766 -3.169058 42 1 0 -3.784171 1.870324 2.347763 43 1 0 3.092612 -1.056653 3.208756 44 1 0 -3.189263 4.403717 -0.904959 45 1 0 5.064148 -0.542767 2.339073 46 1 0 3.254121 -0.529268 -1.559051 47 1 0 7.242931 -0.013650 1.340671 48 1 0 5.451398 0.004600 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805428 4.562483 6.340300 2.859830 1.361122 8 N 6.986772 4.557878 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030172 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174379 6.776871 25 C 6.931853 5.058494 6.174874 4.064825 2.089907 26 C 4.687709 8.734151 12.415696 6.486355 7.792302 27 C 4.985254 8.162599 11.110695 5.013458 7.062877 28 C 6.062620 10.025127 13.530507 7.443749 8.886002 29 C 6.297770 9.529673 12.338189 6.196080 8.251322 30 C 6.763654 10.391966 13.503879 7.326109 9.099925 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964989 4.650942 7.072076 3.841345 5.918626 38 H 5.097641 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993181 5.760224 4.855195 2.130670 43 H 2.443860 6.819029 11.099270 6.059638 6.589884 44 H 7.884371 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625251 6.917482 7.887807 46 H 4.928049 7.580808 10.212502 4.182412 6.530089 47 H 6.755821 10.860544 14.509651 8.450482 9.722039 48 H 7.127429 10.038851 12.483709 6.421641 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620550 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256877 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444845 7.937066 7.764893 4.747995 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594111 1.327918 1.355652 12.343824 4.069052 26 C 3.742677 7.995497 9.863136 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940681 10.899378 3.515398 7.935416 29 C 4.222036 8.044971 10.217634 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242480 3.558759 4.831008 11.546991 2.716234 40 H 7.614925 5.836482 5.196887 15.126219 4.719978 41 H 7.550323 5.200332 5.515137 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264598 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244676 9.945066 5.638848 7.038269 46 H 2.461208 6.384410 8.546427 5.654464 5.008885 47 H 5.844826 9.812646 11.704490 3.497562 8.886341 48 H 4.853919 8.325645 10.558221 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310172 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355721 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326704 8.411080 6.556638 5.516104 30 C 7.549432 8.155160 9.488343 7.656318 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493767 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458175 4.456063 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548942 6.333403 4.472185 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838658 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567561 4.128007 7.414802 5.156949 4.759502 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121191 3.772431 11.691627 11.500085 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693911 13.172233 12.572930 32 H 2.772187 3.861449 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162572 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657663 8.147962 5.913762 5.172895 45 H 9.206973 9.459181 2.733605 10.582726 10.810303 46 H 7.470492 6.707304 2.674824 8.704697 8.043939 47 H 11.248156 11.131647 4.647485 12.615482 12.512229 48 H 9.895997 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079722 1.404608 9.261131 27 C 8.383477 3.777860 9.803429 1.404076 8.288681 28 C 10.113501 4.392485 12.197024 2.426404 10.192423 29 C 9.578555 4.954243 11.045008 2.426765 9.313706 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464014 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295419 7.529870 38 H 3.739830 5.586816 5.063216 5.681225 3.226183 39 H 4.610775 7.203545 3.373312 7.386084 4.187154 40 H 4.582139 8.530581 2.162912 10.014828 5.867916 41 H 5.564915 9.384275 2.144977 9.807312 5.253717 42 H 1.081380 6.874141 4.810135 8.374908 3.149133 43 H 7.545663 1.080707 9.799140 2.937994 8.440740 44 H 3.132634 8.506044 5.764047 8.849786 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474309 46 H 7.865911 4.051424 8.926237 2.148217 7.687793 47 H 10.908154 5.048811 13.172236 3.409707 11.036664 48 H 10.015840 5.899597 11.226526 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238249 6.895621 6.475928 7.220499 34 H 6.981249 6.634799 8.246191 7.954536 8.686310 35 H 6.245106 4.596583 7.173438 5.787744 6.985436 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527784 5.374371 7.590609 6.620106 7.638409 38 H 6.928004 5.496708 7.831924 6.593304 7.692802 39 H 8.741981 7.057263 9.649946 8.147042 9.392510 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164348 9.507796 12.112840 10.597621 11.862487 42 H 9.276990 8.868904 10.477780 10.117386 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765278 10.700645 9.688533 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652593 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436889 41 H 13.012946 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585016 5.190722 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821923 6.887712 6.744693 46 H 4.593652 5.575168 4.868598 6.223847 3.671576 47 H 2.674519 8.946510 7.720999 9.032522 8.214597 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559566 8.254983 9.370028 44 H 7.140239 8.292000 3.748075 4.555456 6.653478 45 H 8.034873 6.819069 7.355562 9.204813 11.167889 46 H 5.409833 4.671596 4.716087 6.090209 9.581979 47 H 9.745262 8.545933 8.813004 10.686227 13.296654 48 H 7.740744 6.969862 6.781620 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284409 0.000000 45 H 11.571457 9.171469 2.215261 10.154321 0.000000 46 H 8.520654 8.399928 4.799604 8.141214 4.297877 47 H 13.147740 11.232122 4.669340 11.549314 2.454356 48 H 10.575810 10.630544 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680421842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3187 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3104 1890. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.81D-09 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000004119 -0.000002083 2 9 -0.000000172 -0.000003010 -0.000001996 3 9 0.000000271 0.000001945 -0.000002382 4 8 0.000000118 0.000001839 0.000000693 5 7 -0.000000270 -0.000001512 0.000002999 6 7 0.000000014 -0.000000257 -0.000001275 7 7 -0.000000125 0.000000159 0.000004342 8 7 -0.000000408 -0.000001624 0.000005099 9 7 0.000000169 0.000003285 0.000002369 10 6 0.000000015 0.000000048 -0.000000266 11 6 0.000000041 -0.000000508 -0.000002344 12 6 -0.000000240 -0.000001852 0.000001308 13 6 0.000000085 0.000000548 -0.000000850 14 6 0.000000265 0.000001459 -0.000003776 15 6 -0.000000110 -0.000001348 -0.000001789 16 6 -0.000000005 -0.000000978 -0.000001709 17 6 0.000000251 0.000002591 -0.000000567 18 6 -0.000000077 -0.000001496 -0.000000786 19 6 0.000000041 -0.000000567 -0.000002211 20 6 0.000000327 0.000003103 -0.000001068 21 6 -0.000000372 -0.000002618 0.000003491 22 6 -0.000000276 -0.000003642 -0.000001201 23 6 0.000000203 0.000001503 -0.000001896 24 6 -0.000000040 -0.000000505 -0.000000161 25 6 -0.000000165 -0.000000007 0.000005534 26 6 -0.000000134 -0.000001706 0.000000263 27 6 0.000000142 0.000001715 0.000000051 28 6 -0.000000100 -0.000000745 0.000000923 29 6 0.000000184 0.000002696 0.000000714 30 6 0.000000054 0.000001462 0.000001156 31 6 0.000000254 0.000002532 0.000001756 32 1 -0.000000028 -0.000001732 -0.000003181 33 1 -0.000000264 -0.000001972 0.000001954 34 1 -0.000000316 -0.000003361 0.000000520 35 1 0.000000364 0.000002729 -0.000002978 36 1 0.000000359 0.000002086 -0.000004175 37 1 0.000000306 0.000001055 -0.000005264 38 1 0.000000087 0.000001907 0.000002157 39 1 0.000000329 0.000003820 0.000000073 40 1 -0.000000046 -0.000001810 -0.000002849 41 1 0.000000448 0.000004695 -0.000000841 42 1 -0.000000463 -0.000004006 0.000002633 43 1 -0.000000394 -0.000004956 -0.000001086 44 1 -0.000000170 0.000001205 0.000006755 45 1 -0.000000310 -0.000003446 0.000000021 46 1 0.000000237 0.000002671 -0.000000207 47 1 -0.000000196 -0.000001709 0.000001181 48 1 0.000000350 0.000004435 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 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 0.000000016 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.02487920D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.415104D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992667 -1.521984 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127335 0.707191 29 6 0 5.359253 -0.116862 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368899 2.023099 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784171 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542778 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945225 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441344 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776872 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734151 12.415698 6.486359 7.792306 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886006 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099926 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887814 46 H 4.928049 7.580805 10.212502 4.182409 6.530083 47 H 6.755821 10.860544 14.509654 8.450487 9.722045 48 H 7.127429 10.038849 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995502 9.863140 4.835585 6.807087 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940685 10.899382 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848572 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200331 5.515136 13.995553 4.713482 42 H 6.480819 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244684 9.945074 5.638848 7.038273 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812652 11.704496 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488344 7.656318 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292701 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287802 9.147639 25 C 4.567563 4.128006 7.414803 5.156951 4.759502 26 C 9.124060 9.107344 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951299 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172895 45 H 9.206975 9.459185 2.733605 10.582727 10.810306 46 H 7.470490 6.707304 2.674824 8.704695 8.043939 47 H 11.248157 11.131651 4.647485 12.615484 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218761 8.242294 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261135 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113504 4.392486 12.197026 2.426404 10.192427 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390705 5.209824 12.190146 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187151 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874143 4.810137 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764049 8.849787 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474317 46 H 7.865906 4.051424 8.926236 2.148217 7.687785 47 H 10.908159 5.048811 13.172238 3.409707 11.036671 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238247 6.895625 6.475926 7.220500 34 H 6.981252 6.634798 8.246194 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928008 5.496706 7.831927 6.593303 7.692804 39 H 8.741984 7.057264 9.649950 8.147044 9.392512 40 H 11.161264 10.312500 12.409281 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276994 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765274 10.700650 9.688530 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187949 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190724 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721004 9.032526 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268854 4.181595 43 H 6.855972 5.696007 6.559569 8.254986 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819065 7.355568 9.204818 11.167890 46 H 5.409835 4.671601 4.716082 6.090209 9.581978 47 H 9.745260 8.545930 8.813009 10.686232 13.296654 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284412 0.000000 45 H 11.571461 9.171475 2.215261 10.154330 0.000000 46 H 8.520654 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232127 4.669340 11.549321 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679026646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1331 232. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000004067 -0.000002145 2 9 -0.000000192 -0.000003002 -0.000001985 3 9 0.000000261 0.000001948 -0.000002385 4 8 0.000000115 0.000001843 0.000000707 5 7 -0.000000210 -0.000001473 0.000002892 6 7 0.000000017 -0.000000204 -0.000001438 7 7 -0.000000294 0.000000131 0.000004517 8 7 -0.000000485 -0.000001534 0.000005081 9 7 0.000000155 0.000003303 0.000002375 10 6 0.000000002 0.000000048 -0.000000256 11 6 0.000000059 -0.000000462 -0.000002368 12 6 -0.000000242 -0.000001819 0.000001332 13 6 0.000000080 0.000000539 -0.000000896 14 6 0.000000287 0.000001461 -0.000003774 15 6 -0.000000172 -0.000001451 -0.000001642 16 6 -0.000000003 -0.000000973 -0.000001698 17 6 0.000000257 0.000002596 -0.000000542 18 6 -0.000000031 -0.000001527 -0.000000611 19 6 0.000000027 -0.000000571 -0.000002209 20 6 0.000000323 0.000003098 -0.000001065 21 6 -0.000000245 -0.000002751 0.000003541 22 6 -0.000000382 -0.000003685 -0.000001200 23 6 0.000000222 0.000001504 -0.000001906 24 6 -0.000000032 -0.000000495 -0.000000191 25 6 -0.000000041 0.000000013 0.000005389 26 6 -0.000000066 -0.000001703 0.000000258 27 6 0.000000165 0.000001743 0.000000010 28 6 -0.000000115 -0.000000751 0.000000824 29 6 0.000000269 0.000002725 0.000000758 30 6 0.000000060 0.000001475 0.000001175 31 6 0.000000183 0.000002475 0.000001789 32 1 -0.000000015 -0.000001734 -0.000003169 33 1 -0.000000260 -0.000001989 0.000001961 34 1 -0.000000311 -0.000003382 0.000000514 35 1 0.000000366 0.000002730 -0.000002980 36 1 0.000000353 0.000002090 -0.000004171 37 1 0.000000309 0.000001051 -0.000005263 38 1 0.000000093 0.000001893 0.000002152 39 1 0.000000331 0.000003819 0.000000072 40 1 -0.000000047 -0.000001810 -0.000002849 41 1 0.000000449 0.000004694 -0.000000832 42 1 -0.000000488 -0.000004030 0.000002648 43 1 -0.000000417 -0.000004946 -0.000001118 44 1 -0.000000194 0.000001236 0.000006753 45 1 -0.000000315 -0.000003434 0.000000024 46 1 0.000000213 0.000002656 -0.000000216 47 1 -0.000000213 -0.000001703 0.000001173 48 1 0.000000346 0.000004423 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.68306765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.145502D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947795 -0.992666 -1.521988 4 8 0 -0.807760 0.398529 -1.194511 5 7 0 -2.257177 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214903 8 7 0 -3.938696 3.410093 0.846409 9 7 0 8.794534 0.586766 -1.735849 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121275 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371651 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188873 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172202 26 6 0 5.138369 -0.425962 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369735 -0.127332 0.707190 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335791 -1.260866 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694406 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975991 -1.370747 0.872261 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870326 2.347763 43 1 0 3.092612 -1.056653 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064150 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559049 47 1 0 7.242933 -0.013656 1.340670 48 1 0 5.451397 0.004605 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835089 4.799754 2.196674 9 N 9.349131 12.933760 15.822808 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291713 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731764 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174380 6.776872 25 C 6.931854 5.058495 6.174876 4.064825 2.089907 26 C 4.687709 8.734152 12.415697 6.486357 7.792305 27 C 4.985254 8.162598 11.110694 5.013457 7.062877 28 C 6.062621 10.025128 13.530507 7.443750 8.886005 29 C 6.297770 9.529673 12.338189 6.196079 8.251321 30 C 6.763654 10.391966 13.503879 7.326109 9.099926 31 C 8.182347 11.784568 14.765716 8.563967 10.370425 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993184 5.760226 4.855195 2.130671 43 H 2.443859 6.819030 11.099271 6.059639 6.589886 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404923 8.662803 12.625253 6.917484 7.887812 46 H 4.928049 7.580806 10.212501 4.182410 6.530086 47 H 6.755821 10.860545 14.509653 8.450484 9.722043 48 H 7.127429 10.038850 12.483707 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466480 12.256877 2.548566 18 C 1.377987 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697245 14.280864 3.858740 20 C 6.819292 4.602646 4.890934 13.600077 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444846 7.937068 7.764894 4.747996 23 C 7.395713 5.194961 4.979748 14.531265 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970451 11.070269 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754221 11.015104 2.759811 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558758 4.831009 11.546991 2.716234 40 H 7.614925 5.836483 5.196890 15.126219 4.719978 41 H 7.550323 5.200332 5.515138 13.995549 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658626 7.724109 5.755686 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100917 8.244681 9.945071 5.638848 7.038272 46 H 2.461207 6.384407 8.546424 5.654465 5.008883 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218648 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721851 27 C 5.227209 6.046808 7.132302 5.283690 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972265 29 C 6.590918 7.326704 8.411080 6.556638 5.516104 30 C 7.549432 8.155161 9.488343 7.656318 6.313022 31 C 8.920860 9.493146 10.793832 8.952482 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708909 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337518 6.752515 8.532476 6.954344 4.842801 46 H 4.582425 5.548940 6.333402 4.472185 3.733567 47 H 8.292701 8.715863 10.397187 8.668040 6.866040 48 H 7.061068 7.838657 8.701081 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925434 4.114316 4.741020 22 C 6.649691 7.239832 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156951 4.759502 26 C 9.124060 9.107342 2.503343 10.490291 10.477609 27 C 8.196842 7.623732 2.482315 9.483277 8.981920 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803318 3.759334 10.793261 10.149288 30 C 10.525039 9.993443 4.270586 11.838559 11.359677 31 C 11.874155 11.218450 5.693912 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537548 3.777306 4.084654 5.553788 4.932704 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162573 3.951299 5.120881 43 H 7.562883 8.271686 2.221480 8.916125 9.540056 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206975 9.459183 2.733606 10.582727 10.810304 46 H 7.470491 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131648 4.647485 12.615484 12.512230 48 H 9.895995 8.927109 4.628948 11.105777 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987827 3.009792 11.079723 1.404608 9.261134 27 C 8.383476 3.777861 9.803428 1.404076 8.288679 28 C 10.113504 4.392486 12.197025 2.426404 10.192426 29 C 9.578555 4.954244 11.045008 2.426765 9.313705 30 C 10.390705 5.209824 12.190145 2.806816 10.223980 31 C 11.664535 6.608725 13.464014 4.230153 11.363389 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773156 3.893322 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582141 8.530581 2.162912 10.014828 5.867917 41 H 5.564916 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874142 4.810137 8.374909 3.149133 43 H 7.545665 1.080707 9.799140 2.937995 8.440742 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994382 2.702509 11.292808 2.164357 9.474313 46 H 7.865909 4.051424 8.926235 2.148217 7.687789 47 H 10.908158 5.048812 13.172237 3.409707 11.036668 48 H 10.015838 5.899598 11.226525 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069397 7.517381 8.391114 33 H 5.747597 5.238249 6.895624 6.475928 7.220501 34 H 6.981252 6.634799 8.246194 7.954537 8.686312 35 H 6.245105 4.596583 7.173438 5.787743 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374371 7.590608 6.620106 7.638408 38 H 6.928006 5.496707 7.831926 6.593304 7.692803 39 H 8.741982 7.057262 9.649947 8.147041 9.392510 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164349 9.507796 12.112841 10.597620 11.862486 42 H 9.276993 8.868903 10.477783 10.117385 10.870169 43 H 2.893277 4.318019 4.226228 5.310315 5.280275 44 H 9.867769 8.765276 10.700648 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012946 5.811266 6.567304 6.204106 5.484942 42 H 12.187949 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190723 5.964662 44 H 11.681925 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821927 6.887716 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671576 47 H 2.674519 8.946510 7.721002 9.032525 8.214596 48 H 2.673212 8.049072 7.047595 8.556579 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268855 4.181595 43 H 6.855972 5.696007 6.559567 8.254984 9.370028 44 H 7.140239 8.291999 3.748074 4.555456 6.653480 45 H 8.034872 6.819067 7.355565 9.204815 11.167891 46 H 5.409833 4.671597 4.716085 6.090207 9.581978 47 H 9.745261 8.545931 8.813007 10.686229 13.296655 48 H 7.740743 6.969863 6.781618 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171473 2.215262 10.154326 0.000000 46 H 8.520652 8.399926 4.799604 8.141211 4.297877 47 H 13.147741 11.232126 4.669341 11.549318 2.454356 48 H 10.575809 10.630542 6.335602 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679230794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000004156 -0.000001947 2 9 -0.000000174 -0.000003011 -0.000001980 3 9 0.000000296 0.000001951 -0.000002378 4 8 0.000000147 0.000001799 0.000000690 5 7 -0.000000270 -0.000001639 0.000003153 6 7 0.000000060 -0.000000264 -0.000001095 7 7 -0.000000076 0.000000240 0.000004212 8 7 -0.000000224 -0.000001731 0.000005050 9 7 0.000000215 0.000003305 0.000002346 10 6 0.000000044 0.000000034 -0.000000285 11 6 0.000000056 -0.000000502 -0.000002320 12 6 -0.000000196 -0.000001919 0.000001279 13 6 0.000000103 0.000000564 -0.000000821 14 6 0.000000285 0.000001470 -0.000003777 15 6 0.000000087 -0.000001304 -0.000001935 16 6 -0.000000056 -0.000000987 -0.000001684 17 6 0.000000222 0.000002600 -0.000000621 18 6 -0.000000136 -0.000001479 -0.000001062 19 6 0.000000039 -0.000000561 -0.000002234 20 6 0.000000311 0.000003094 -0.000001061 21 6 -0.000000516 -0.000002453 0.000003452 22 6 -0.000000217 -0.000003622 -0.000001290 23 6 0.000000191 0.000001496 -0.000001883 24 6 -0.000000057 -0.000000507 -0.000000178 25 6 -0.000000352 0.000000074 0.000005608 26 6 -0.000000257 -0.000001726 0.000000183 27 6 0.000000128 0.000001705 0.000000176 28 6 -0.000000100 -0.000000748 0.000000926 29 6 0.000000133 0.000002687 0.000000742 30 6 0.000000076 0.000001473 0.000001141 31 6 0.000000180 0.000002499 0.000001796 32 1 -0.000000044 -0.000001739 -0.000003166 33 1 -0.000000235 -0.000001959 0.000001955 34 1 -0.000000329 -0.000003371 0.000000531 35 1 0.000000357 0.000002725 -0.000002964 36 1 0.000000349 0.000002085 -0.000004175 37 1 0.000000304 0.000001059 -0.000005265 38 1 0.000000069 0.000001936 0.000002172 39 1 0.000000346 0.000003825 0.000000070 40 1 -0.000000039 -0.000001808 -0.000002851 41 1 0.000000450 0.000004696 -0.000000839 42 1 -0.000000439 -0.000004019 0.000002610 43 1 -0.000000361 -0.000004954 -0.000001025 44 1 -0.000000148 0.000001173 0.000006771 45 1 -0.000000303 -0.000003441 0.000000033 46 1 0.000000279 0.000002675 -0.000000186 47 1 -0.000000177 -0.000001703 0.000001185 48 1 0.000000362 0.000004435 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 Trust test= 0.00D+00 RLast= 5.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.09651170D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.671120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359252 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870327 2.347761 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340671 48 1 0 5.451397 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110695 5.013457 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212502 4.182409 6.530084 47 H 6.755821 10.860544 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719978 41 H 7.550324 5.200332 5.515135 13.995552 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244680 9.945071 5.638848 7.038271 46 H 2.461208 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414802 5.156951 4.759501 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162572 3.951297 5.120878 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197025 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144976 9.807313 5.253716 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908157 5.048811 13.172237 3.409707 11.036668 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895622 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831925 6.593302 7.692802 39 H 8.741983 7.057263 9.649948 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700647 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887715 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819067 7.355566 9.204816 11.167889 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571459 9.171472 2.215260 10.154326 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232125 4.669340 11.549318 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679844113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3140 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000315 -0.000004120 -0.000002054 2 9 -0.000000201 -0.000002989 -0.000002041 3 9 0.000000205 0.000001939 -0.000002403 4 8 0.000000118 0.000001831 0.000000713 5 7 -0.000000337 -0.000001549 0.000003110 6 7 -0.000000018 -0.000000248 -0.000001162 7 7 -0.000000140 0.000000103 0.000004408 8 7 -0.000000374 -0.000001632 0.000005081 9 7 0.000000243 0.000003318 0.000002332 10 6 -0.000000046 0.000000010 -0.000000249 11 6 0.000000039 -0.000000470 -0.000002305 12 6 -0.000000216 -0.000001843 0.000001307 13 6 0.000000026 0.000000528 -0.000000881 14 6 0.000000278 0.000001482 -0.000003769 15 6 -0.000000061 -0.000001377 -0.000001893 16 6 0.000000063 -0.000000958 -0.000001744 17 6 0.000000348 0.000002587 -0.000000439 18 6 -0.000000077 -0.000001497 -0.000000958 19 6 0.000000068 -0.000000569 -0.000002175 20 6 0.000000332 0.000003116 -0.000001121 21 6 -0.000000241 -0.000002648 0.000003432 22 6 -0.000000235 -0.000003644 -0.000001177 23 6 0.000000212 0.000001491 -0.000001848 24 6 -0.000000016 -0.000000494 -0.000000195 25 6 -0.000000257 0.000000103 0.000005491 26 6 -0.000000174 -0.000001714 0.000000212 27 6 0.000000161 0.000001722 0.000000146 28 6 -0.000000081 -0.000000736 0.000000797 29 6 0.000000269 0.000002716 0.000000788 30 6 0.000000139 0.000001493 0.000001112 31 6 -0.000000031 0.000002432 0.000001891 32 1 -0.000000001 -0.000001728 -0.000003192 33 1 -0.000000274 -0.000001972 0.000001964 34 1 -0.000000306 -0.000003353 0.000000492 35 1 0.000000358 0.000002717 -0.000002977 36 1 0.000000366 0.000002087 -0.000004172 37 1 0.000000308 0.000001048 -0.000005270 38 1 0.000000099 0.000001906 0.000002139 39 1 0.000000318 0.000003818 0.000000064 40 1 -0.000000055 -0.000001811 -0.000002854 41 1 0.000000437 0.000004696 -0.000000855 42 1 -0.000000459 -0.000004011 0.000002614 43 1 -0.000000391 -0.000004953 -0.000001057 44 1 -0.000000168 0.000001225 0.000006739 45 1 -0.000000296 -0.000003433 0.000000030 46 1 0.000000243 0.000002664 -0.000000215 47 1 -0.000000209 -0.000001705 0.000001182 48 1 0.000000347 0.000004424 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006739 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000022 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 Trust test= 0.00D+00 RLast= 4.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.08023285D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 -0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.203411D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947795 -0.992665 -1.521988 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867207 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214900 8 7 0 -3.938697 3.410091 0.846411 9 7 0 8.794535 0.586764 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439292 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121275 20 6 0 -4.765942 -0.361745 -2.155281 21 6 0 -3.400448 2.371649 1.469805 22 6 0 2.418390 -1.093079 2.364940 23 6 0 -5.660447 -0.795984 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172200 26 6 0 5.138367 -0.425956 1.262438 27 6 0 4.132251 -0.415494 -0.932905 28 6 0 6.369733 -0.127326 0.707191 29 6 0 5.359254 -0.116872 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335790 -1.260865 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150084 1.200264 34 1 0 -1.755647 0.368897 2.023100 35 1 0 -0.120342 -1.965569 -1.733713 36 1 0 -1.752280 -2.572953 -1.399086 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067925 1.334591 -1.263357 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975991 -1.370746 0.872260 41 1 0 -5.105988 -0.185766 -3.169058 42 1 0 -3.784172 1.870323 2.347764 43 1 0 3.092613 -1.056654 3.208755 44 1 0 -3.189264 4.403718 -0.904957 45 1 0 5.064147 -0.542762 2.339073 46 1 0 3.254122 -0.529273 -1.559051 47 1 0 7.242930 -0.013646 1.340672 48 1 0 5.451400 0.004594 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945225 7 N 5.805428 4.562482 6.340301 2.859830 1.361122 8 N 6.986772 4.557877 5.835088 4.799753 2.196674 9 N 9.349130 12.933761 15.822809 9.619384 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372018 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432080 5.731763 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030172 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174380 6.776872 25 C 6.931853 5.058493 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415696 6.486355 7.792301 27 C 4.985254 8.162600 11.110696 5.013460 7.062881 28 C 6.062620 10.025127 13.530507 7.443749 8.886002 29 C 6.297770 9.529674 12.338190 6.196082 8.251325 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784569 14.765716 8.563968 10.370425 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431923 3.124689 5.125770 37 H 3.964989 4.650942 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338707 3.878972 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443860 6.819030 11.099271 6.059638 6.589885 44 H 7.884371 6.061354 6.605167 4.668719 3.130922 45 H 4.404922 8.662801 12.625251 6.917480 7.887805 46 H 4.928049 7.580809 10.212503 4.182415 6.530094 47 H 6.755821 10.860544 14.509651 8.450482 9.722039 48 H 7.127429 10.038852 12.483710 6.421644 8.674014 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151696 13.295655 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256878 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858739 20 C 6.819292 4.602647 4.890934 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594111 1.327919 1.355652 12.343827 4.069052 26 C 3.742678 7.995497 9.863135 4.835585 6.807085 27 C 2.837544 6.984260 9.107210 4.835921 5.722695 28 C 4.879112 8.940681 10.899378 3.515398 7.935416 29 C 4.222036 8.044975 10.217637 3.514480 7.023155 30 C 5.079138 8.970452 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657512 2.161856 34 H 4.067217 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016458 3.494632 38 H 3.848571 2.036440 4.123124 9.902051 1.933723 39 H 5.242480 3.558760 4.831009 11.546992 2.716234 40 H 7.614925 5.836483 5.196888 15.126219 4.719977 41 H 7.550323 5.200333 5.515138 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287110 3.897774 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244673 9.945064 5.638848 7.038269 46 H 2.461208 6.384416 8.546432 5.654464 5.008887 47 H 5.844826 9.812645 11.704489 3.497562 8.886340 48 H 4.853919 8.325650 10.558226 3.495618 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310172 6.611824 4.721850 27 C 5.227209 6.046811 7.132303 5.283690 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326707 8.411082 6.556638 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313022 31 C 8.920860 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752510 8.532473 6.954346 4.842800 46 H 4.582425 5.548946 6.333405 4.472183 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838662 8.701084 6.854995 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402404 4.126870 6.925434 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124059 9.107341 2.503343 10.490290 10.477607 27 C 8.196844 7.623734 2.482315 9.483278 8.981922 28 C 10.336198 10.121191 3.772431 11.691627 11.500085 29 C 9.524193 8.803320 3.759334 10.793263 10.149290 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952152 4.199188 4.727616 4.237009 5.201401 35 H 4.537548 3.777305 4.084654 5.553788 4.932704 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162572 3.951296 5.120880 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147963 5.913762 5.172896 45 H 9.206973 9.459180 2.733605 10.582725 10.810302 46 H 7.470493 6.707306 2.674824 8.704698 8.043941 47 H 11.248156 11.131647 4.647485 12.615482 12.512228 48 H 9.895998 8.927112 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218761 8.242294 0.000000 26 C 8.987823 3.009791 11.079722 1.404608 9.261130 27 C 8.383480 3.777860 9.803429 1.404076 8.288685 28 C 10.113501 4.392486 12.197024 2.426404 10.192423 29 C 9.578559 4.954243 11.045009 2.426765 9.313710 30 C 10.390706 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608725 13.464014 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773156 3.893321 34 H 2.650004 4.435855 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295418 7.529870 38 H 3.739830 5.586816 5.063216 5.681225 3.226183 39 H 4.610775 7.203545 3.373312 7.386084 4.187154 40 H 4.582139 8.530581 2.162912 10.014828 5.867916 41 H 5.564916 9.384275 2.144977 9.807312 5.253719 42 H 1.081380 6.874142 4.810136 8.374909 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764048 8.849787 1.081015 45 H 8.994375 2.702508 11.292805 2.164357 9.474306 46 H 7.865916 4.051424 8.926238 2.148217 7.687798 47 H 10.908153 5.048811 13.172236 3.409707 11.036663 48 H 10.015844 5.899597 11.226527 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238252 6.895621 6.475931 7.220501 34 H 6.981249 6.634801 8.246191 7.954538 8.686311 35 H 6.245106 4.596582 7.173439 5.787743 6.985435 36 H 7.692485 6.284875 8.739828 7.524398 8.674140 37 H 6.527784 5.374369 7.590610 6.620105 7.638408 38 H 6.928003 5.496711 7.831923 6.593307 7.692804 39 H 8.741980 7.057264 9.649946 8.147043 9.392510 40 H 11.161264 10.312501 12.409280 11.648636 12.641716 41 H 11.164348 9.507797 12.112840 10.597622 11.862487 42 H 9.276990 8.868906 10.477780 10.117389 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867765 8.765282 10.700645 9.688538 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436888 41 H 13.012947 5.811266 6.567304 6.204106 5.484941 42 H 12.187950 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681927 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821921 6.887710 6.744694 46 H 4.593652 5.575168 4.868602 6.223850 3.671575 47 H 2.674519 8.946510 7.720998 9.032521 8.214598 48 H 2.673212 8.049073 7.047600 8.556582 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550297 5.268855 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555457 6.653479 45 H 8.034873 6.819071 7.355560 9.204812 11.167889 46 H 5.409832 4.671593 4.716092 6.090211 9.581980 47 H 9.745262 8.545933 8.813003 10.686227 13.296654 48 H 7.740743 6.969860 6.781624 8.171289 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284409 0.000000 45 H 11.571456 9.171467 2.215261 10.154318 0.000000 46 H 8.520655 8.399932 4.799604 8.141220 4.297877 47 H 13.147740 11.232122 4.669340 11.549313 2.454356 48 H 10.575811 10.630548 6.335601 9.838790 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679924294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 -0.000004124 -0.000002000 2 9 -0.000000175 -0.000003018 -0.000001978 3 9 0.000000292 0.000001952 -0.000002379 4 8 0.000000151 0.000001829 0.000000690 5 7 -0.000000288 -0.000001583 0.000003071 6 7 0.000000062 -0.000000246 -0.000001207 7 7 -0.000000111 0.000000203 0.000004278 8 7 -0.000000311 -0.000001664 0.000005068 9 7 0.000000167 0.000003294 0.000002371 10 6 0.000000026 0.000000053 -0.000000278 11 6 0.000000050 -0.000000493 -0.000002339 12 6 -0.000000215 -0.000001862 0.000001284 13 6 0.000000090 0.000000561 -0.000000849 14 6 0.000000279 0.000001460 -0.000003778 15 6 -0.000000012 -0.000001349 -0.000001858 16 6 -0.000000046 -0.000000981 -0.000001677 17 6 0.000000230 0.000002599 -0.000000601 18 6 -0.000000129 -0.000001499 -0.000000888 19 6 0.000000036 -0.000000565 -0.000002225 20 6 0.000000307 0.000003095 -0.000001063 21 6 -0.000000411 -0.000002569 0.000003478 22 6 -0.000000253 -0.000003643 -0.000001235 23 6 0.000000208 0.000001499 -0.000001898 24 6 -0.000000037 -0.000000505 -0.000000158 25 6 -0.000000259 0.000000047 0.000005552 26 6 -0.000000199 -0.000001719 0.000000227 27 6 0.000000123 0.000001713 0.000000108 28 6 -0.000000117 -0.000000762 0.000000969 29 6 0.000000139 0.000002697 0.000000706 30 6 0.000000042 0.000001466 0.000001149 31 6 0.000000306 0.000002528 0.000001732 32 1 -0.000000034 -0.000001741 -0.000003164 33 1 -0.000000245 -0.000001973 0.000001956 34 1 -0.000000323 -0.000003383 0.000000533 35 1 0.000000363 0.000002731 -0.000002972 36 1 0.000000351 0.000002086 -0.000004174 37 1 0.000000305 0.000001056 -0.000005262 38 1 0.000000074 0.000001915 0.000002172 39 1 0.000000335 0.000003821 0.000000069 40 1 -0.000000042 -0.000001809 -0.000002851 41 1 0.000000451 0.000004694 -0.000000831 42 1 -0.000000463 -0.000004014 0.000002634 43 1 -0.000000400 -0.000004953 -0.000001077 44 1 -0.000000158 0.000001193 0.000006759 45 1 -0.000000302 -0.000003441 0.000000023 46 1 0.000000250 0.000002671 -0.000000206 47 1 -0.000000179 -0.000001701 0.000001181 48 1 0.000000362 0.000004435 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000016 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.73720422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.503899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127333 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904962 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340672 48 1 0 5.451397 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058497 6.174876 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530084 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038849 12.483709 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858739 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742678 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831007 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995553 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812650 11.704494 3.497562 8.886343 48 H 4.853919 8.325640 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120880 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927110 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242293 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113503 4.392485 12.197026 2.426404 10.192425 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390704 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226183 39 H 4.610774 7.203547 3.373312 7.386086 4.187152 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474314 46 H 7.865906 4.051424 8.926236 2.148217 7.687787 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015836 5.899597 11.226526 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895623 6.475926 7.220499 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928007 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868902 10.477781 10.117384 10.870168 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765274 10.700648 9.688530 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887715 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819066 7.355566 9.204817 11.167889 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154327 0.000000 46 H 8.520654 8.399924 4.799604 8.141208 4.297877 47 H 13.147744 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630540 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679440144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000004120 -0.000002031 2 9 -0.000000217 -0.000002977 -0.000002070 3 9 0.000000163 0.000001933 -0.000002417 4 8 0.000000112 0.000001845 0.000000727 5 7 -0.000000375 -0.000001544 0.000003124 6 7 0.000000033 -0.000000236 -0.000001160 7 7 -0.000000140 0.000000032 0.000004485 8 7 -0.000000396 -0.000001626 0.000005086 9 7 0.000000121 0.000003295 0.000002390 10 6 -0.000000083 0.000000006 -0.000000248 11 6 0.000000027 -0.000000458 -0.000002311 12 6 -0.000000243 -0.000001798 0.000001301 13 6 -0.000000020 0.000000509 -0.000000900 14 6 0.000000282 0.000001474 -0.000003773 15 6 -0.000000057 -0.000001388 -0.000001884 16 6 0.000000110 -0.000000947 -0.000001767 17 6 0.000000403 0.000002584 -0.000000364 18 6 -0.000000035 -0.000001488 -0.000000950 19 6 0.000000102 -0.000000574 -0.000002130 20 6 0.000000341 0.000003124 -0.000001150 21 6 -0.000000124 -0.000002704 0.000003407 22 6 -0.000000243 -0.000003644 -0.000001247 23 6 0.000000219 0.000001493 -0.000001846 24 6 -0.000000026 -0.000000497 -0.000000178 25 6 -0.000000289 0.000000166 0.000005458 26 6 -0.000000318 -0.000001750 0.000000172 27 6 0.000000086 0.000001705 0.000000258 28 6 -0.000000132 -0.000000786 0.000001137 29 6 -0.000000017 0.000002687 0.000000602 30 6 -0.000000070 0.000001444 0.000001209 31 6 0.000000608 0.000002580 0.000001600 32 1 0.000000005 -0.000001729 -0.000003191 33 1 -0.000000270 -0.000001978 0.000001965 34 1 -0.000000297 -0.000003353 0.000000482 35 1 0.000000358 0.000002718 -0.000002974 36 1 0.000000370 0.000002088 -0.000004169 37 1 0.000000309 0.000001049 -0.000005270 38 1 0.000000103 0.000001892 0.000002129 39 1 0.000000311 0.000003817 0.000000061 40 1 -0.000000063 -0.000001812 -0.000002857 41 1 0.000000430 0.000004696 -0.000000858 42 1 -0.000000460 -0.000003999 0.000002593 43 1 -0.000000398 -0.000004952 -0.000001061 44 1 -0.000000170 0.000001231 0.000006738 45 1 -0.000000277 -0.000003423 0.000000005 46 1 0.000000279 0.000002667 -0.000000213 47 1 -0.000000135 -0.000001686 0.000001175 48 1 0.000000399 0.000004436 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000047 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.25887149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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0.00000 3.13658 D84 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.404064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590381 2 9 0 -3.561667 -1.047579 1.718909 3 9 0 -6.947795 -0.992668 -1.521988 4 8 0 -0.807760 0.398530 -1.194512 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600883 -1.023177 0.196056 7 7 0 -2.030863 2.790812 -0.214901 8 7 0 -3.938697 3.410093 0.846412 9 7 0 8.794536 0.586764 -1.735847 10 6 0 -1.523915 -0.145689 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439292 -0.162856 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361747 -2.155281 21 6 0 -3.400447 2.371650 1.469806 22 6 0 2.418390 -1.093079 2.364940 23 6 0 -5.660447 -0.795986 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618149 -0.172200 26 6 0 5.138368 -0.425959 1.262438 27 6 0 4.132250 -0.415491 -0.932905 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359254 -0.116869 -1.500659 30 6 0 6.491204 0.029704 -0.683634 31 6 0 7.755723 0.335790 -1.260864 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150086 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965569 -1.733713 36 1 0 -1.752280 -2.572953 -1.399086 37 1 0 -0.343099 -3.381670 -0.694408 38 1 0 -1.067926 1.334591 -1.263359 39 1 0 -2.718019 0.172070 -2.524617 40 1 0 -5.975990 -1.370746 0.872261 41 1 0 -5.105988 -0.185769 -3.169059 42 1 0 -3.784170 1.870325 2.347766 43 1 0 3.092612 -1.056654 3.208755 44 1 0 -3.189266 4.403718 -0.904957 45 1 0 5.064148 -0.542767 2.339073 46 1 0 3.254122 -0.529268 -1.559051 47 1 0 7.242931 -0.013652 1.340672 48 1 0 5.451399 0.004599 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261837 6.304181 0.000000 5 N 4.899496 3.419832 6.053675 2.984278 0.000000 6 N 2.573561 5.382528 8.719662 3.123539 4.945225 7 N 5.805428 4.562480 6.340301 2.859831 1.361122 8 N 6.986772 4.557876 5.835091 4.799755 2.196674 9 N 9.349131 12.933762 15.822811 9.619386 11.441347 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372335 2.406376 1.448869 13 C 4.964737 2.371773 4.139930 2.421663 2.835610 14 C 3.988462 4.115645 6.372018 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617748 3.615015 2.755174 3.620152 18 C 2.543036 6.291712 9.970759 4.342601 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581704 21 C 5.764658 3.432080 5.731766 4.208779 1.345628 22 C 1.710343 6.015024 10.141189 5.030173 5.800983 23 C 7.481185 3.594909 1.344215 4.997546 4.858939 24 C 3.975540 7.679560 11.131350 5.174381 6.776872 25 C 6.931854 5.058492 6.174877 4.064826 2.089907 26 C 4.687708 8.734151 12.415696 6.486357 7.792303 27 C 4.985254 8.162599 11.110696 5.013459 7.062880 28 C 6.062620 10.025127 13.530507 7.443751 8.886004 29 C 6.297770 9.529674 12.338190 6.196082 8.251324 30 C 6.763654 10.391967 13.503880 7.326111 9.099928 31 C 8.182347 11.784569 14.765718 8.563970 10.370427 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432722 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199145 36 H 4.846319 3.914402 5.431923 3.124689 5.125770 37 H 3.964988 4.650943 7.072075 3.841345 5.918626 38 H 5.097642 4.559320 6.328971 0.973980 2.528266 39 H 6.397222 4.495198 4.500321 2.338707 3.878973 40 H 6.954292 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599266 4.766026 5.400991 42 H 5.638280 2.993181 5.760229 4.855196 2.130670 43 H 2.443860 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061352 6.605168 4.668720 3.130922 45 H 4.404922 8.662801 12.625251 6.917483 7.887809 46 H 4.928049 7.580808 10.212503 4.182414 6.530091 47 H 6.755821 10.860544 14.509652 8.450484 9.722042 48 H 7.127429 10.038851 12.483710 6.421643 8.674012 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620551 11.151699 13.295656 0.000000 10 C 3.259665 2.981939 4.402421 10.472070 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661747 2.431686 3.608406 10.609168 1.545997 13 C 4.680553 3.328954 4.134775 11.886607 1.529506 14 C 2.976543 5.407494 6.876428 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548921 4.139328 4.254444 12.994400 2.566520 17 C 5.484110 3.630271 4.466483 12.256879 2.548566 18 C 1.377986 6.117526 7.906388 6.863403 4.428454 19 C 6.873154 5.025505 4.697245 14.280866 3.858739 20 C 6.819292 4.602647 4.890938 13.600080 3.841630 21 C 6.177427 2.211266 1.325404 12.734978 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979750 14.531267 4.325160 24 C 2.452716 6.938487 8.890802 5.399653 5.567641 25 C 6.594112 1.327919 1.355652 12.343830 4.069052 26 C 3.742677 7.995500 9.863137 4.835586 6.807086 27 C 2.837544 6.984259 9.107209 4.835922 5.722695 28 C 4.879112 8.940684 10.899380 3.515399 7.935418 29 C 4.222036 8.044975 10.217637 3.514481 7.023155 30 C 5.079138 8.970454 11.070271 2.592838 8.037840 31 C 6.469270 10.143887 12.274013 1.169500 9.363646 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657513 2.161856 34 H 4.067217 3.309087 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080580 9.273050 2.816442 36 H 4.023678 5.499989 6.754222 11.015106 2.759812 37 H 3.183471 6.417010 7.837761 10.016458 3.494632 38 H 3.848572 2.036440 4.123126 9.902053 1.933724 39 H 5.242480 3.558761 4.831013 11.546994 2.716234 40 H 7.614925 5.836481 5.196889 15.126220 4.719977 41 H 7.550323 5.200334 5.515143 13.995552 4.713481 42 H 6.480819 3.238617 2.156113 13.287110 3.897775 43 H 3.361954 7.264600 8.658625 7.724108 5.755686 44 H 7.321813 2.102270 2.148542 12.604406 4.910121 45 H 4.100916 8.244678 9.945067 5.638848 7.038270 46 H 2.461208 6.384413 8.546429 5.654465 5.008886 47 H 5.844826 9.812650 11.704492 3.497563 8.886342 48 H 4.853920 8.325649 10.558224 3.495619 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561827 3.647655 1.396626 3.591317 4.895399 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380363 2.452265 4.841403 5.842427 20 C 4.741511 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532069 3.406136 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164141 6.528370 24 C 4.932483 5.641999 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504865 6.180435 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046810 7.132303 5.283690 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326706 8.411082 6.556638 5.516105 30 C 7.549433 8.155162 9.488344 7.656318 6.313022 31 C 8.920861 9.493147 10.793834 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744260 3.893809 2.131707 3.594441 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621730 5.718036 3.426279 5.354581 7.007305 42 H 4.941455 2.866093 3.708910 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234720 7.034359 45 H 6.337517 6.752512 8.532474 6.954344 4.842800 46 H 4.582426 5.548943 6.333404 4.472184 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838660 8.701084 6.854997 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126873 6.925434 4.114316 4.741023 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567561 4.128010 7.414804 5.156950 4.759505 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196843 7.623734 2.482315 9.483278 8.981922 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524193 8.803320 3.759334 10.793263 10.149290 30 C 10.525039 9.993444 4.270586 11.838560 11.359679 31 C 11.874156 11.218452 5.693912 13.172235 12.572932 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718975 34 H 2.952152 4.199188 4.727615 4.237009 5.201402 35 H 4.537548 3.777305 4.084654 5.553789 4.932703 36 H 3.347198 2.967313 5.334159 4.130794 3.813584 37 H 4.554959 4.597894 4.284786 5.519393 5.551182 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352992 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308337 4.620375 7.162572 3.951299 5.120884 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657666 8.147964 5.913762 5.172898 45 H 9.206973 9.459181 2.733605 10.582725 10.810303 46 H 7.470493 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895998 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712759 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242295 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383478 3.777860 9.803429 1.404076 8.288684 28 C 10.113502 4.392485 12.197025 2.426404 10.192426 29 C 9.578557 4.954243 11.045009 2.426765 9.313710 30 C 10.390706 5.209824 12.190146 2.806816 10.223983 31 C 11.664537 6.608725 13.464016 4.230154 11.363393 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773156 3.893321 34 H 2.650004 4.435855 5.188563 6.038414 4.135338 35 H 6.311347 4.899526 5.688369 4.867000 6.504530 36 H 5.949462 5.809682 4.298322 6.363783 6.447317 37 H 6.865268 4.714136 5.933334 5.295418 7.529870 38 H 3.739831 5.586818 5.063216 5.681227 3.226185 39 H 4.610779 7.203546 3.373312 7.386085 4.187157 40 H 4.582141 8.530581 2.162913 10.014828 5.867916 41 H 5.564920 9.384275 2.144977 9.807312 5.253722 42 H 1.081380 6.874141 4.810140 8.374908 3.149133 43 H 7.545663 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849789 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865913 4.051424 8.926237 2.148217 7.687796 47 H 10.908155 5.048811 13.172237 3.409708 11.036668 48 H 10.015842 5.899597 11.226527 3.410439 9.561486 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747595 5.238251 6.895623 6.475929 7.220501 34 H 6.981249 6.634799 8.246191 7.954537 8.686311 35 H 6.245105 4.596583 7.173438 5.787743 6.985436 36 H 7.692484 6.284876 8.739827 7.524399 8.674141 37 H 6.527783 5.374370 7.590608 6.620105 7.638408 38 H 6.928006 5.496710 7.831926 6.593307 7.692805 39 H 8.741981 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312501 12.409281 11.648636 12.641717 41 H 11.164348 9.507797 12.112841 10.597622 11.862488 42 H 9.276990 8.868905 10.477780 10.117387 10.870169 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765281 10.700649 9.688538 10.625087 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311179 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879999 4.030822 2.562224 3.493756 3.465574 39 H 10.550978 4.312315 4.500840 4.652594 3.455859 40 H 14.000801 4.537018 6.138519 4.707663 6.436889 41 H 13.012948 5.811265 6.567304 6.204107 5.484940 42 H 12.187950 4.674234 3.655898 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190722 5.964662 44 H 11.681930 6.870207 4.781418 5.187345 7.118493 45 H 4.579955 6.829689 5.821924 6.887711 6.744693 46 H 4.593653 5.575168 4.868599 6.223848 3.671576 47 H 2.674520 8.946510 7.721001 9.032522 8.214597 48 H 2.673212 8.049073 7.047598 8.556580 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120037 4.649622 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480938 6.246823 4.716898 2.499150 4.300388 42 H 6.157126 6.977052 4.550298 5.268858 4.181594 43 H 6.855971 5.696007 6.559568 8.254984 9.370028 44 H 7.140241 8.292000 3.748076 4.555460 6.653478 45 H 8.034872 6.819068 7.355564 9.204814 11.167889 46 H 5.409833 4.671595 4.716090 6.090210 9.581980 47 H 9.745261 8.545932 8.813007 10.686229 13.296654 48 H 7.740744 6.969861 6.781623 8.171289 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034076 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464739 4.165596 9.284411 0.000000 45 H 11.571457 9.171468 2.215260 10.154324 0.000000 46 H 8.520654 8.399929 4.799604 8.141218 4.297877 47 H 13.147741 11.232122 4.669340 11.549318 2.454356 48 H 10.575811 10.630545 6.335601 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678834711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000004119 -0.000002036 2 9 -0.000000166 -0.000003022 -0.000001977 3 9 0.000000305 0.000001953 -0.000002371 4 8 0.000000163 0.000001841 0.000000679 5 7 -0.000000281 -0.000001580 0.000003059 6 7 0.000000027 -0.000000253 -0.000001254 7 7 -0.000000087 0.000000215 0.000004248 8 7 -0.000000313 -0.000001663 0.000005062 9 7 0.000000308 0.000003326 0.000002304 10 6 0.000000032 0.000000045 -0.000000272 11 6 0.000000051 -0.000000484 -0.000002335 12 6 -0.000000226 -0.000001871 0.000001291 13 6 0.000000103 0.000000575 -0.000000849 14 6 0.000000280 0.000001453 -0.000003783 15 6 -0.000000039 -0.000001358 -0.000001824 16 6 -0.000000069 -0.000000988 -0.000001650 17 6 0.000000213 0.000002599 -0.000000626 18 6 -0.000000142 -0.000001505 -0.000000842 19 6 0.000000028 -0.000000564 -0.000002235 20 6 0.000000296 0.000003091 -0.000001055 21 6 -0.000000433 -0.000002571 0.000003495 22 6 -0.000000275 -0.000003653 -0.000001195 23 6 0.000000214 0.000001503 -0.000001909 24 6 -0.000000017 -0.000000494 -0.000000184 25 6 -0.000000263 0.000000034 0.000005569 26 6 -0.000000061 -0.000001690 0.000000223 27 6 0.000000224 0.000001740 0.000000014 28 6 -0.000000053 -0.000000712 0.000000635 29 6 0.000000433 0.000002732 0.000000887 30 6 0.000000253 0.000001517 0.000001046 31 6 -0.000000431 0.000002354 0.000002072 32 1 -0.000000039 -0.000001737 -0.000003165 33 1 -0.000000243 -0.000001976 0.000001950 34 1 -0.000000319 -0.000003384 0.000000540 35 1 0.000000364 0.000002732 -0.000002973 36 1 0.000000351 0.000002086 -0.000004173 37 1 0.000000305 0.000001059 -0.000005260 38 1 0.000000074 0.000001913 0.000002179 39 1 0.000000336 0.000003823 0.000000067 40 1 -0.000000042 -0.000001809 -0.000002854 41 1 0.000000454 0.000004694 -0.000000829 42 1 -0.000000466 -0.000004015 0.000002639 43 1 -0.000000392 -0.000004951 -0.000001075 44 1 -0.000000154 0.000001187 0.000006761 45 1 -0.000000316 -0.000003446 0.000000045 46 1 0.000000221 0.000002667 -0.000000209 47 1 -0.000000258 -0.000001717 0.000001165 48 1 0.000000321 0.000004422 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000044 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.07034811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 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0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.137050D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947796 -0.992668 -1.521984 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938695 3.410094 0.846408 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361747 -2.155279 21 6 0 -3.400446 2.371652 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172204 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755721 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975989 -1.370748 0.872263 41 1 0 -5.105991 -0.185768 -3.169056 42 1 0 -3.784170 1.870328 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189263 4.403717 -0.904962 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242933 -0.013660 1.340672 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261837 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859829 1.361122 8 N 6.986773 4.557881 5.835090 4.799754 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406375 1.448869 13 C 4.964737 2.371773 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617748 3.615015 2.755175 3.620150 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432084 5.731765 4.208778 1.345628 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931854 5.058496 6.174877 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486359 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025125 13.530508 7.443752 8.886005 29 C 6.297770 9.529671 12.338190 6.196080 8.251320 30 C 6.763654 10.391964 13.503880 7.326111 9.099926 31 C 8.182347 11.784567 14.765718 8.563969 10.370424 32 H 2.792844 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993186 5.760228 4.855196 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884372 6.061356 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212503 4.182409 6.530084 47 H 6.755821 10.860543 14.509653 8.450486 9.722044 48 H 7.127429 10.038849 12.483710 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134775 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139329 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466480 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858739 20 C 6.819293 4.602646 4.890935 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747997 23 C 7.395713 5.194961 4.979749 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594111 1.327919 1.355652 12.343825 4.069052 26 C 3.742677 7.995501 9.863139 4.835585 6.807087 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940685 10.899381 3.515398 7.935418 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274009 1.169500 9.363644 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831008 11.546995 2.716234 40 H 7.614924 5.836484 5.196892 15.126219 4.719977 41 H 7.550324 5.200332 5.515139 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897776 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244683 9.945072 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008883 47 H 5.844826 9.812652 11.704494 3.497562 8.886343 48 H 4.853920 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793833 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708909 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838656 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126870 6.925433 4.114317 4.741020 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128007 7.414803 5.156952 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772430 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308339 4.620373 7.162572 3.951300 5.120881 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657664 8.147963 5.913764 5.172896 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712758 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242294 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261135 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113503 4.392485 12.197026 2.426404 10.192427 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608724 13.464015 4.230153 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311347 4.899526 5.688371 4.867000 6.504529 36 H 5.949463 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529870 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610775 7.203547 3.373311 7.386087 4.187153 40 H 4.582143 8.530579 2.162912 10.014827 5.867919 41 H 5.564916 9.384276 2.144977 9.807314 5.253718 42 H 1.081380 6.874141 4.810138 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926237 2.148217 7.687787 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015836 5.899597 11.226527 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928008 5.496707 7.831927 6.593304 7.692804 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112844 10.597624 11.862490 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765275 10.700650 9.688531 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567304 6.204106 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681925 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550297 5.268855 4.181596 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.292000 3.748074 4.555455 6.653481 45 H 8.034871 6.819066 7.355567 9.204818 11.167889 46 H 5.409835 4.671600 4.716083 6.090210 9.581978 47 H 9.745261 8.545930 8.813009 10.686232 13.296654 48 H 7.740746 6.969865 6.781618 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464736 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154329 0.000000 46 H 8.520655 8.399924 4.799604 8.141208 4.297877 47 H 13.147744 11.232125 4.669340 11.549321 2.454356 48 H 10.575812 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679508497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1271 576. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000004106 -0.000002025 2 9 -0.000000181 -0.000003004 -0.000001938 3 9 0.000000333 0.000001957 -0.000002366 4 8 0.000000133 0.000001768 0.000000687 5 7 -0.000000169 -0.000001599 0.000003043 6 7 0.000000068 -0.000000219 -0.000001249 7 7 -0.000000202 0.000000265 0.000004282 8 7 -0.000000297 -0.000001624 0.000005008 9 7 0.000000160 0.000003304 0.000002373 10 6 0.000000082 0.000000040 -0.000000270 11 6 0.000000053 -0.000000499 -0.000002364 12 6 -0.000000196 -0.000001893 0.000001309 13 6 0.000000172 0.000000565 -0.000000862 14 6 0.000000291 0.000001469 -0.000003773 15 6 -0.000000046 -0.000001373 -0.000001816 16 6 -0.000000108 -0.000001018 -0.000001639 17 6 0.000000169 0.000002609 -0.000000680 18 6 -0.000000125 -0.000001517 -0.000000838 19 6 -0.000000000 -0.000000559 -0.000002274 20 6 0.000000294 0.000003080 -0.000001014 21 6 -0.000000494 -0.000002519 0.000003510 22 6 -0.000000288 -0.000003653 -0.000001241 23 6 0.000000212 0.000001509 -0.000001916 24 6 -0.000000061 -0.000000508 -0.000000169 25 6 -0.000000235 0.000000006 0.000005575 26 6 -0.000000152 -0.000001719 0.000000253 27 6 0.000000120 0.000001724 0.000000082 28 6 -0.000000120 -0.000000758 0.000000913 29 6 0.000000168 0.000002708 0.000000723 30 6 0.000000062 0.000001476 0.000001164 31 6 0.000000312 0.000002507 0.000001734 32 1 -0.000000038 -0.000001741 -0.000003159 33 1 -0.000000237 -0.000001967 0.000001962 34 1 -0.000000334 -0.000003388 0.000000544 35 1 0.000000365 0.000002733 -0.000002977 36 1 0.000000337 0.000002089 -0.000004177 37 1 0.000000306 0.000001054 -0.000005263 38 1 0.000000061 0.000001944 0.000002161 39 1 0.000000357 0.000003826 0.000000074 40 1 -0.000000034 -0.000001808 -0.000002849 41 1 0.000000463 0.000004694 -0.000000821 42 1 -0.000000463 -0.000004056 0.000002650 43 1 -0.000000407 -0.000004953 -0.000001081 44 1 -0.000000161 0.000001195 0.000006765 45 1 -0.000000307 -0.000003434 0.000000024 46 1 0.000000240 0.000002662 -0.000000204 47 1 -0.000000190 -0.000001701 0.000001187 48 1 0.000000353 0.000004427 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000002016 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 0.000000023 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.19388095D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -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 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.392445D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992666 -1.521986 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214903 8 7 0 -3.938696 3.410093 0.846410 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155280 21 6 0 -3.400447 2.371651 1.469804 22 6 0 2.418389 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200262 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872262 41 1 0 -5.105989 -0.185768 -3.169057 42 1 0 -3.784170 1.870326 2.347764 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403717 -0.904959 45 1 0 5.064148 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013654 1.340672 48 1 0 5.451398 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835089 4.799754 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432081 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174876 4.064826 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110696 5.013458 7.062877 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529673 12.338190 6.196081 8.251321 30 C 6.763654 10.391966 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878972 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993182 5.760226 4.855195 2.130670 43 H 2.443860 6.819029 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605167 4.668719 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887809 46 H 4.928049 7.580807 10.212503 4.182412 6.530087 47 H 6.755821 10.860544 14.509652 8.450485 9.722041 48 H 7.127429 10.038850 12.483710 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466480 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819292 4.602646 4.890935 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979748 14.531267 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567641 25 C 6.594111 1.327919 1.355652 12.343826 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222036 8.044971 10.217633 3.514481 7.023154 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183471 6.417010 7.837761 10.016459 3.494632 38 H 3.848572 2.036440 4.123124 9.902051 1.933723 39 H 5.242481 3.558760 4.831010 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550324 5.200333 5.515140 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244679 9.945068 5.638848 7.038271 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812649 11.704491 3.497562 8.886342 48 H 4.853919 8.325644 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472185 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126871 6.925433 4.114315 4.741020 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147638 25 C 4.567562 4.128008 7.414803 5.156950 4.759504 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952152 4.199188 4.727614 4.237009 5.201401 35 H 4.537549 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620373 7.162571 3.951298 5.120881 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657665 8.147963 5.913763 5.172897 45 H 9.206973 9.459182 2.733605 10.582726 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512230 48 H 9.895997 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383476 3.777860 9.803429 1.404076 8.288681 28 C 10.113501 4.392485 12.197025 2.426404 10.192425 29 C 9.578555 4.954243 11.045009 2.426765 9.313706 30 C 10.390704 5.209824 12.190145 2.806816 10.223980 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893321 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529870 38 H 3.739830 5.586818 5.063216 5.681226 3.226184 39 H 4.610776 7.203546 3.373311 7.386085 4.187155 40 H 4.582140 8.530580 2.162912 10.014828 5.867916 41 H 5.564917 9.384275 2.144977 9.807313 5.253719 42 H 1.081380 6.874141 4.810137 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474311 46 H 7.865910 4.051424 8.926237 2.148217 7.687792 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015839 5.899597 11.226527 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981249 6.634797 8.246190 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527783 5.374371 7.590609 6.620107 7.638409 38 H 6.928006 5.496708 7.831926 6.593305 7.692804 39 H 8.741982 7.057264 9.649948 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164349 9.507797 12.112842 10.597623 11.862488 42 H 9.276990 8.868903 10.477780 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765278 10.700648 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436889 41 H 13.012948 5.811265 6.567304 6.204106 5.484942 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190722 5.964662 44 H 11.681926 6.870207 4.781418 5.187346 7.118493 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575168 4.868596 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268856 4.181593 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140240 8.292000 3.748075 4.555458 6.653479 45 H 8.034872 6.819068 7.355565 9.204815 11.167889 46 H 5.409834 4.671597 4.716087 6.090210 9.581979 47 H 9.745261 8.545932 8.813007 10.686229 13.296654 48 H 7.740744 6.969863 6.781620 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464737 4.165596 9.284410 0.000000 45 H 11.571458 9.171469 2.215261 10.154324 0.000000 46 H 8.520654 8.399927 4.799604 8.141213 4.297877 47 H 13.147742 11.232123 4.669340 11.549317 2.454356 48 H 10.575812 10.630542 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679454337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000004122 -0.000002020 2 9 -0.000000180 -0.000003003 -0.000002027 3 9 0.000000246 0.000001945 -0.000002392 4 8 0.000000147 0.000001831 0.000000708 5 7 -0.000000315 -0.000001619 0.000003143 6 7 0.000000082 -0.000000240 -0.000001223 7 7 -0.000000083 0.000000175 0.000004288 8 7 -0.000000291 -0.000001697 0.000005067 9 7 0.000000148 0.000003287 0.000002378 10 6 -0.000000012 0.000000037 -0.000000271 11 6 0.000000029 -0.000000489 -0.000002345 12 6 -0.000000216 -0.000001876 0.000001281 13 6 0.000000058 0.000000543 -0.000000819 14 6 0.000000277 0.000001464 -0.000003775 15 6 -0.000000072 -0.000001362 -0.000001827 16 6 0.000000001 -0.000000967 -0.000001709 17 6 0.000000265 0.000002594 -0.000000552 18 6 -0.000000065 -0.000001490 -0.000000865 19 6 0.000000066 -0.000000565 -0.000002202 20 6 0.000000322 0.000003106 -0.000001085 21 6 -0.000000389 -0.000002537 0.000003444 22 6 -0.000000264 -0.000003640 -0.000001271 23 6 0.000000203 0.000001493 -0.000001873 24 6 -0.000000040 -0.000000501 -0.000000161 25 6 -0.000000317 0.000000080 0.000005566 26 6 -0.000000264 -0.000001732 0.000000195 27 6 0.000000111 0.000001706 0.000000189 28 6 -0.000000130 -0.000000775 0.000001094 29 6 0.000000025 0.000002681 0.000000622 30 6 -0.000000040 0.000001444 0.000001200 31 6 0.000000499 0.000002579 0.000001647 32 1 -0.000000023 -0.000001733 -0.000003171 33 1 -0.000000248 -0.000001965 0.000001958 34 1 -0.000000318 -0.000003365 0.000000510 35 1 0.000000362 0.000002726 -0.000002975 36 1 0.000000361 0.000002089 -0.000004171 37 1 0.000000307 0.000001052 -0.000005264 38 1 0.000000082 0.000001924 0.000002156 39 1 0.000000333 0.000003820 0.000000072 40 1 -0.000000045 -0.000001810 -0.000002850 41 1 0.000000446 0.000004697 -0.000000846 42 1 -0.000000440 -0.000004010 0.000002606 43 1 -0.000000404 -0.000004954 -0.000001078 44 1 -0.000000155 0.000001199 0.000006751 45 1 -0.000000288 -0.000003437 0.000000006 46 1 0.000000271 0.000002674 -0.000000209 47 1 -0.000000151 -0.000001697 0.000001177 48 1 0.000000383 0.000004441 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000031 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 Trust test= 0.00D+00 RLast= 6.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.61673723D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.631726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047580 1.718911 3 9 0 -6.947797 -0.992668 -1.521981 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996787 0.867202 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214907 8 7 0 -3.938694 3.410094 0.846406 9 7 0 8.794536 0.586768 -1.735844 10 6 0 -1.523915 -0.145690 -0.105720 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829436 1.090156 13 6 0 -2.985916 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162856 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121279 20 6 0 -4.765945 -0.361748 -2.155278 21 6 0 -3.400445 2.371653 1.469802 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660449 -0.795986 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618148 -0.172206 26 6 0 5.138369 -0.425968 1.262438 27 6 0 4.132249 -0.415481 -0.932903 28 6 0 6.369735 -0.127337 0.707192 29 6 0 5.359252 -0.116858 -1.500657 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200259 34 1 0 -1.755646 0.368899 2.023097 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399086 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067926 1.334589 -1.263361 39 1 0 -2.718022 0.172070 -2.524617 40 1 0 -5.975989 -1.370747 0.872266 41 1 0 -5.105992 -0.185769 -3.169055 42 1 0 -3.784168 1.870330 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904965 45 1 0 5.064151 -0.542784 2.339073 46 1 0 3.254119 -0.529251 -1.559048 47 1 0 7.242934 -0.013666 1.340672 48 1 0 5.451396 0.004618 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123540 4.945223 7 N 5.805430 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835090 4.799754 2.196674 9 N 9.349131 12.933759 15.822813 9.619385 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291710 9.970759 4.342602 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731764 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174382 6.776870 25 C 6.931855 5.058496 6.174876 4.064825 2.089907 26 C 4.687708 8.734149 12.415698 6.486361 7.792306 27 C 4.985254 8.162596 11.110696 5.013456 7.062872 28 C 6.062620 10.025125 13.530509 7.443754 8.886005 29 C 6.297770 9.529670 12.338191 6.196079 8.251316 30 C 6.763654 10.391964 13.503881 7.326111 9.099924 31 C 8.182347 11.784567 14.765719 8.563970 10.370423 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169612 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964987 4.650941 7.072076 3.841345 5.918626 38 H 5.097644 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954289 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993186 5.760227 4.855196 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061356 6.605168 4.668718 3.130922 45 H 4.404922 8.662800 12.625253 6.917489 7.887816 46 H 4.928049 7.580804 10.212503 4.182407 6.530078 47 H 6.755821 10.860543 14.509655 8.450489 9.722046 48 H 7.127429 10.038847 12.483710 6.421638 8.674001 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295651 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661745 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134775 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548920 4.139329 4.254446 12.994399 2.566520 17 C 5.484112 3.630269 4.466480 12.256881 2.548566 18 C 1.377986 6.117525 7.906387 6.863403 4.428454 19 C 6.873154 5.025507 4.697246 14.280865 3.858739 20 C 6.819293 4.602646 4.890935 13.600082 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937067 7.764894 4.747997 23 C 7.395714 5.194961 4.979749 14.531269 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567641 25 C 6.594110 1.327919 1.355651 12.343824 4.069052 26 C 3.742677 7.995504 9.863140 4.835586 6.807087 27 C 2.837544 6.984250 9.107200 4.835922 5.722692 28 C 4.879112 8.940686 10.899382 3.515399 7.935419 29 C 4.222036 8.044965 10.217627 3.514481 7.023152 30 C 5.079138 8.970450 11.070266 2.592838 8.037839 31 C 6.469270 10.143882 12.274008 1.169500 9.363645 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080580 9.273051 2.816442 36 H 4.023679 5.499988 6.754222 11.015107 2.759811 37 H 3.183472 6.417009 7.837761 10.016461 3.494632 38 H 3.848572 2.036439 4.123124 9.902052 1.933723 39 H 5.242483 3.558757 4.831008 11.546997 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200332 5.515138 13.995556 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897776 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244687 9.945075 5.638848 7.038274 46 H 2.461208 6.384398 8.546415 5.654465 5.008881 47 H 5.844826 9.812655 11.704497 3.497563 8.886344 48 H 4.853919 8.325635 10.558211 3.495619 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982989 5.410251 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687951 8.310175 6.611822 4.721850 27 C 5.227209 6.046803 7.132302 5.283693 4.131877 28 C 7.355722 7.865977 9.434870 7.672176 5.972264 29 C 6.590918 7.326700 8.411080 6.556640 5.516104 30 C 7.549433 8.155159 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733483 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552554 43 H 4.942701 5.337200 7.144294 5.843047 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752518 8.532477 6.954342 4.842800 46 H 4.582426 5.548933 6.333401 4.472189 3.733568 47 H 8.292701 8.715864 10.397189 8.668040 6.866040 48 H 7.061069 7.838652 8.701081 6.855000 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126870 6.925433 4.114317 4.741020 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567563 4.128007 7.414803 5.156951 4.759503 26 C 9.124059 9.107345 2.503343 10.490290 10.477611 27 C 8.196841 7.623734 2.482315 9.483276 8.981923 28 C 10.336199 10.121195 3.772430 11.691628 11.500089 29 C 9.524191 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874155 11.218454 5.693912 13.172235 12.572934 32 H 2.772185 3.861448 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308339 4.620373 7.162571 3.951300 5.120881 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172896 45 H 9.206974 9.459186 2.733605 10.582726 10.810307 46 H 7.470490 6.707304 2.674824 8.704695 8.043940 47 H 11.248157 11.131653 4.647485 12.615484 12.512234 48 H 9.895995 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261137 27 C 8.383471 3.777860 9.803429 1.404076 8.288675 28 C 10.113503 4.392485 12.197027 2.426404 10.192428 29 C 9.578549 4.954243 11.045010 2.426765 9.313700 30 C 10.390702 5.209824 12.190147 2.806816 10.223979 31 C 11.664532 6.608725 13.464017 4.230154 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773154 3.893321 34 H 2.650004 4.435855 5.188562 6.038412 4.135338 35 H 6.311347 4.899525 5.688372 4.867001 6.504529 36 H 5.949463 5.809682 4.298325 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739830 5.586819 5.063217 5.681227 3.226183 39 H 4.610775 7.203548 3.373312 7.386088 4.187153 40 H 4.582142 8.530578 2.162912 10.014826 5.867918 41 H 5.564916 9.384276 2.144977 9.807315 5.253718 42 H 1.081380 6.874141 4.810138 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764049 8.849787 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474320 46 H 7.865901 4.051424 8.926236 2.148217 7.687781 47 H 10.908159 5.048811 13.172239 3.409708 11.036673 48 H 10.015831 5.899597 11.226527 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238243 6.895624 6.475922 7.220498 34 H 6.981250 6.634794 8.246191 7.954531 8.686308 35 H 6.245105 4.596585 7.173438 5.787746 6.985437 36 H 7.692484 6.284878 8.739827 7.524401 8.674142 37 H 6.527781 5.374375 7.590607 6.620110 7.638410 38 H 6.928010 5.496705 7.831929 6.593302 7.692804 39 H 8.741986 7.057265 9.649952 8.147045 9.392514 40 H 11.161263 10.312499 12.409280 11.648635 12.641716 41 H 11.164353 9.507799 12.112846 10.597624 11.862491 42 H 9.276992 8.868898 10.477781 10.117380 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867773 8.765271 10.700652 9.688527 10.625082 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496030 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550981 4.312315 4.500840 4.652592 3.455863 40 H 14.000800 4.537016 6.138519 4.707662 6.436890 41 H 13.012952 5.811265 6.567304 6.204106 5.484945 42 H 12.187946 4.674235 3.655899 2.544524 6.692996 43 H 6.607647 5.156943 4.585019 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579955 6.829688 5.821931 6.887716 6.744691 46 H 4.593653 5.575169 4.868587 6.223840 3.671580 47 H 2.674520 8.946510 7.721004 9.032524 8.214596 48 H 2.673212 8.049074 7.047587 8.556573 5.969368 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550297 5.268855 4.181596 43 H 6.855971 5.696007 6.559570 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555455 6.653481 45 H 8.034870 6.819064 7.355571 9.204820 11.167888 46 H 5.409837 4.671604 4.716079 6.090209 9.581978 47 H 9.745260 8.545929 8.813012 10.686235 13.296654 48 H 7.740747 6.969869 6.781614 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464735 4.165596 9.284412 0.000000 45 H 11.571462 9.171474 2.215260 10.154333 0.000000 46 H 8.520655 8.399919 4.799604 8.141202 4.297877 47 H 13.147747 11.232126 4.669340 11.549324 2.454357 48 H 10.575813 10.630535 6.335601 9.838773 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679144366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1358 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3063 372. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004105 -0.000002064 2 9 -0.000000180 -0.000003009 -0.000001947 3 9 0.000000321 0.000001955 -0.000002368 4 8 0.000000131 0.000001806 0.000000699 5 7 -0.000000124 -0.000001498 0.000002895 6 7 -0.000000049 -0.000000247 -0.000001247 7 7 -0.000000280 0.000000256 0.000004362 8 7 -0.000000421 -0.000001547 0.000005036 9 7 0.000000240 0.000003322 0.000002336 10 6 0.000000074 0.000000040 -0.000000266 11 6 0.000000080 -0.000000485 -0.000002329 12 6 -0.000000203 -0.000001883 0.000001329 13 6 0.000000149 0.000000568 -0.000000885 14 6 0.000000295 0.000001471 -0.000003769 15 6 -0.000000022 -0.000001373 -0.000001844 16 6 -0.000000077 -0.000001007 -0.000001640 17 6 0.000000177 0.000002604 -0.000000656 18 6 -0.000000161 -0.000001519 -0.000000865 19 6 -0.000000007 -0.000000565 -0.000002257 20 6 0.000000308 0.000003086 -0.000001023 21 6 -0.000000450 -0.000002633 0.000003578 22 6 -0.000000290 -0.000003666 -0.000001161 23 6 0.000000214 0.000001513 -0.000001932 24 6 -0.000000036 -0.000000496 -0.000000196 25 6 -0.000000052 -0.000000073 0.000005495 26 6 -0.000000004 -0.000001689 0.000000247 27 6 0.000000222 0.000001754 -0.000000013 28 6 -0.000000055 -0.000000713 0.000000604 29 6 0.000000440 0.000002743 0.000000883 30 6 0.000000173 0.000001502 0.000001109 31 6 -0.000000259 0.000002372 0.000001994 32 1 -0.000000034 -0.000001735 -0.000003171 33 1 -0.000000267 -0.000001979 0.000001959 34 1 -0.000000326 -0.000003388 0.000000543 35 1 0.000000361 0.000002727 -0.000002976 36 1 0.000000341 0.000002088 -0.000004177 37 1 0.000000303 0.000001058 -0.000005266 38 1 0.000000071 0.000001914 0.000002162 39 1 0.000000345 0.000003822 0.000000077 40 1 -0.000000039 -0.000001809 -0.000002847 41 1 0.000000462 0.000004694 -0.000000820 42 1 -0.000000485 -0.000004060 0.000002680 43 1 -0.000000384 -0.000004950 -0.000001056 44 1 -0.000000179 0.000001213 0.000006763 45 1 -0.000000320 -0.000003438 0.000000053 46 1 0.000000212 0.000002657 -0.000000209 47 1 -0.000000260 -0.000001712 0.000001168 48 1 0.000000322 0.000004415 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000043 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.02315269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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-3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.233444D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992664 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410092 0.846408 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388571 1.150084 1.200263 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370745 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870326 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403717 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619382 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776870 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486356 7.792303 27 C 4.985254 8.162598 11.110695 5.013457 7.062875 28 C 6.062620 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529672 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993182 5.760224 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887810 46 H 4.928049 7.580806 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722041 48 H 7.127429 10.038850 12.483708 6.421640 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466478 12.256877 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343823 4.069052 26 C 3.742678 7.995498 9.863137 4.835585 6.807085 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902049 1.933723 39 H 5.242481 3.558759 4.831008 11.546991 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719978 41 H 7.550323 5.200332 5.515137 13.995550 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244678 9.945068 5.638848 7.038271 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414802 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477608 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803318 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657663 8.147962 5.913762 5.172895 45 H 9.206974 9.459182 2.733606 10.582726 10.810304 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803428 1.404076 8.288678 28 C 10.113501 4.392486 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045008 2.426765 9.313703 30 C 10.390703 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582140 8.530581 2.162912 10.014828 5.867917 41 H 5.564915 9.384275 2.144977 9.807312 5.253717 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865908 4.051424 8.926236 2.148217 7.687789 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226526 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981250 6.634797 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496706 7.831924 6.593303 7.692802 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276991 8.868902 10.477781 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765275 10.700646 9.688530 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681922 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821925 6.887713 6.744693 46 H 4.593653 5.575169 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140239 8.291999 3.748074 4.555456 6.653479 45 H 8.034872 6.819068 7.355564 9.204815 11.167889 46 H 5.409834 4.671599 4.716085 6.090208 9.581979 47 H 9.745261 8.545932 8.813005 10.686229 13.296654 48 H 7.740745 6.969865 6.781618 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520653 8.399926 4.799604 8.141210 4.297877 47 H 13.147741 11.232124 4.669340 11.549316 2.454356 48 H 10.575810 10.630541 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680117968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000004121 -0.000002070 2 9 -0.000000158 -0.000003020 -0.000001934 3 9 0.000000315 0.000001953 -0.000002369 4 8 0.000000105 0.000001838 0.000000714 5 7 -0.000000148 -0.000001494 0.000002855 6 7 -0.000000084 -0.000000266 -0.000001257 7 7 -0.000000278 0.000000225 0.000004417 8 7 -0.000000461 -0.000001546 0.000005061 9 7 0.000000150 0.000003288 0.000002377 10 6 0.000000058 0.000000053 -0.000000274 11 6 0.000000092 -0.000000500 -0.000002313 12 6 -0.000000215 -0.000001893 0.000001318 13 6 0.000000141 0.000000566 -0.000000859 14 6 0.000000278 0.000001471 -0.000003768 15 6 -0.000000033 -0.000001341 -0.000001843 16 6 -0.000000051 -0.000000978 -0.000001718 17 6 0.000000186 0.000002599 -0.000000632 18 6 -0.000000133 -0.000001514 -0.000000832 19 6 -0.000000014 -0.000000567 -0.000002260 20 6 0.000000326 0.000003088 -0.000001019 21 6 -0.000000412 -0.000002653 0.000003585 22 6 -0.000000301 -0.000003649 -0.000001154 23 6 0.000000197 0.000001503 -0.000001913 24 6 -0.000000053 -0.000000505 -0.000000192 25 6 -0.000000008 -0.000000083 0.000005467 26 6 -0.000000004 -0.000001684 0.000000314 27 6 0.000000171 0.000001735 -0.000000066 28 6 -0.000000069 -0.000000715 0.000000651 29 6 0.000000382 0.000002725 0.000000862 30 6 0.000000102 0.000001477 0.000001153 31 6 0.000000047 0.000002468 0.000001851 32 1 -0.000000029 -0.000001735 -0.000003180 33 1 -0.000000269 -0.000001969 0.000001959 34 1 -0.000000328 -0.000003368 0.000000520 35 1 0.000000357 0.000002723 -0.000002973 36 1 0.000000352 0.000002084 -0.000004178 37 1 0.000000305 0.000001053 -0.000005269 38 1 0.000000089 0.000001906 0.000002161 39 1 0.000000337 0.000003817 0.000000084 40 1 -0.000000035 -0.000001809 -0.000002842 41 1 0.000000455 0.000004695 -0.000000833 42 1 -0.000000478 -0.000004030 0.000002662 43 1 -0.000000368 -0.000004952 -0.000001058 44 1 -0.000000191 0.000001209 0.000006768 45 1 -0.000000340 -0.000003454 0.000000059 46 1 0.000000209 0.000002662 -0.000000196 47 1 -0.000000240 -0.000001717 0.000001194 48 1 0.000000315 0.000004423 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000030 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.12842878D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.601472D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561667 -1.047582 1.718910 3 9 0 -6.947795 -0.992665 -1.521987 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846405 9 7 0 8.794533 0.586768 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970277 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029996 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400448 2.371651 1.469801 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618147 -0.172205 26 6 0 5.138369 -0.425965 1.262437 27 6 0 4.132248 -0.415484 -0.932904 28 6 0 6.369735 -0.127334 0.707189 29 6 0 5.359251 -0.116862 -1.500658 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755720 0.335794 -1.260865 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388572 1.150084 1.200264 34 1 0 -1.755649 0.368898 2.023099 35 1 0 -0.120342 -1.965572 -1.733710 36 1 0 -1.752281 -2.572955 -1.399083 37 1 0 -0.343100 -3.381673 -0.694404 38 1 0 -1.067924 1.334590 -1.263357 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872261 41 1 0 -5.105988 -0.185766 -3.169057 42 1 0 -3.784172 1.870327 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189261 4.403716 -0.904964 45 1 0 5.064151 -0.542779 2.339072 46 1 0 3.254118 -0.529257 -1.559049 47 1 0 7.242933 -0.013661 1.340669 48 1 0 5.451395 0.004612 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123537 4.945224 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986775 4.557882 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822808 9.619381 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764662 3.432085 5.731762 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174379 6.776871 25 C 6.931855 5.058497 6.174875 4.064824 2.089907 26 C 4.687709 8.734152 12.415697 6.486357 7.792305 27 C 4.985254 8.162597 11.110694 5.013455 7.062874 28 C 6.062621 10.025127 13.530507 7.443750 8.886005 29 C 6.297770 9.529672 12.338188 6.196077 8.251318 30 C 6.763654 10.391966 13.503878 7.326108 9.099924 31 C 8.182347 11.784567 14.765715 8.563966 10.370422 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899673 2.520366 5.199144 36 H 4.846318 3.914399 5.431923 3.124689 5.125770 37 H 3.964988 4.650939 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954293 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638285 2.993186 5.760224 4.855195 2.130671 43 H 2.443860 6.819030 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662804 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212500 4.182406 6.530082 47 H 6.755821 10.860545 14.509653 8.450484 9.722044 48 H 7.127429 10.038848 12.483706 6.421637 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151691 13.295650 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328954 4.134773 11.886604 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484110 3.630269 4.466477 12.256876 2.548566 18 C 1.377987 6.117524 7.906388 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280863 3.858740 20 C 6.819292 4.602645 4.890932 13.600076 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531264 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343821 4.069051 26 C 3.742678 7.995501 9.863140 4.835584 6.807086 27 C 2.837544 6.984250 9.107202 4.835921 5.722692 28 C 4.879112 8.940683 10.899381 3.515398 7.935417 29 C 4.222036 8.044965 10.217629 3.514480 7.023152 30 C 5.079138 8.970448 11.070266 2.592837 8.037838 31 C 6.469269 10.143879 12.274007 1.169500 9.363642 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902047 1.933723 39 H 5.242481 3.558757 4.831005 11.546990 2.716234 40 H 7.614924 5.836485 5.196891 15.126218 4.719978 41 H 7.550323 5.200331 5.515135 13.995549 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244683 9.945074 5.638848 7.038272 46 H 2.461208 6.384400 8.546418 5.654464 5.008881 47 H 5.844826 9.812650 11.704495 3.497562 8.886342 48 H 4.853919 8.325636 10.558212 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411079 6.556640 5.516105 30 C 7.549432 8.155160 9.488342 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333400 4.472187 3.733568 47 H 8.292700 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701079 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741017 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124060 9.107342 2.503343 10.490291 10.477609 27 C 8.196841 7.623731 2.482315 9.483276 8.981919 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524191 8.803317 3.759334 10.793261 10.149287 30 C 10.525038 9.993442 4.270586 11.838558 11.359677 31 C 11.874154 11.218449 5.693911 13.172232 12.572929 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201399 35 H 4.537547 3.777306 4.084654 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162574 3.951298 5.120878 43 H 7.562883 8.271687 2.221480 8.916126 9.540056 44 H 5.448911 4.657662 8.147962 5.913764 5.172894 45 H 9.206976 9.459184 2.733606 10.582728 10.810305 46 H 7.470489 6.707301 2.674824 8.704694 8.043936 47 H 11.248157 11.131649 4.647485 12.615484 12.512230 48 H 9.895994 8.927107 4.628948 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987828 3.009792 11.079724 1.404609 9.261134 27 C 8.383473 3.777861 9.803427 1.404076 8.288675 28 C 10.113504 4.392486 12.197025 2.426404 10.192425 29 C 9.578552 4.954244 11.045007 2.426765 9.313700 30 C 10.390704 5.209824 12.190144 2.806816 10.223976 31 C 11.664533 6.608725 13.464013 4.230153 11.363385 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893321 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681224 3.226182 39 H 4.610773 7.203546 3.373311 7.386084 4.187150 40 H 4.582142 8.530582 2.162912 10.014828 5.867919 41 H 5.564913 9.384276 2.144976 9.807312 5.253715 42 H 1.081380 6.874145 4.810135 8.374909 3.149133 43 H 7.545667 1.080707 9.799141 2.937995 8.440743 44 H 3.132634 8.506045 5.764048 8.849785 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474316 46 H 7.865904 4.051424 8.926234 2.148217 7.687783 47 H 10.908160 5.048811 13.172237 3.409707 11.036669 48 H 10.015833 5.899597 11.226523 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238247 6.895624 6.475926 7.220500 34 H 6.981254 6.634798 8.246195 7.954536 8.686312 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928006 5.496704 7.831925 6.593300 7.692801 39 H 8.741982 7.057261 9.649947 8.147040 9.392509 40 H 11.161265 10.312499 12.409281 11.648634 12.641716 41 H 11.164349 9.507795 12.112841 10.597619 11.862486 42 H 9.276995 8.868901 10.477784 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765271 10.700647 9.688526 10.625079 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312317 4.500840 4.652592 3.455862 40 H 14.000799 4.537018 6.138519 4.707662 6.436887 41 H 13.012945 5.811267 6.567303 6.204105 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681920 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829690 5.821929 6.887718 6.744692 46 H 4.593652 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032527 8.214596 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157124 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370029 44 H 7.140239 8.291999 3.748073 4.555453 6.653481 45 H 8.034871 6.819066 7.355566 9.204816 11.167891 46 H 5.409836 4.671602 4.716080 6.090206 9.581977 47 H 9.745260 8.545930 8.813006 10.686229 13.296655 48 H 7.740746 6.969867 6.781613 8.171284 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571459 9.171477 2.215261 10.154328 0.000000 46 H 8.520651 8.399923 4.799604 8.141203 4.297877 47 H 13.147742 11.232128 4.669340 11.549319 2.454356 48 H 10.575807 10.630539 6.335601 9.838773 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679745926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004115 -0.000001992 2 9 -0.000000197 -0.000002999 -0.000001997 3 9 0.000000260 0.000001948 -0.000002390 4 8 0.000000133 0.000001795 0.000000707 5 7 -0.000000262 -0.000001584 0.000003094 6 7 0.000000122 -0.000000218 -0.000001207 7 7 -0.000000169 0.000000181 0.000004350 8 7 -0.000000297 -0.000001679 0.000005068 9 7 0.000000186 0.000003308 0.000002360 10 6 0.000000005 0.000000042 -0.000000285 11 6 0.000000028 -0.000000485 -0.000002359 12 6 -0.000000211 -0.000001877 0.000001298 13 6 0.000000070 0.000000537 -0.000000841 14 6 0.000000283 0.000001470 -0.000003774 15 6 -0.000000031 -0.000001381 -0.000001832 16 6 -0.000000014 -0.000000977 -0.000001714 17 6 0.000000264 0.000002598 -0.000000553 18 6 -0.000000084 -0.000001499 -0.000000891 19 6 0.000000059 -0.000000565 -0.000002201 20 6 0.000000325 0.000003103 -0.000001081 21 6 -0.000000397 -0.000002549 0.000003457 22 6 -0.000000257 -0.000003642 -0.000001288 23 6 0.000000195 0.000001494 -0.000001874 24 6 -0.000000057 -0.000000504 -0.000000161 25 6 -0.000000269 0.000000084 0.000005515 26 6 -0.000000241 -0.000001734 0.000000209 27 6 0.000000104 0.000001714 0.000000173 28 6 -0.000000132 -0.000000773 0.000001002 29 6 0.000000089 0.000002699 0.000000677 30 6 0.000000038 0.000001469 0.000001170 31 6 0.000000351 0.000002521 0.000001714 32 1 -0.000000028 -0.000001736 -0.000003168 33 1 -0.000000235 -0.000001967 0.000001965 34 1 -0.000000324 -0.000003375 0.000000518 35 1 0.000000363 0.000002728 -0.000002974 36 1 0.000000350 0.000002088 -0.000004171 37 1 0.000000309 0.000001051 -0.000005263 38 1 0.000000076 0.000001923 0.000002159 39 1 0.000000340 0.000003822 0.000000066 40 1 -0.000000043 -0.000001809 -0.000002850 41 1 0.000000447 0.000004696 -0.000000842 42 1 -0.000000445 -0.000004022 0.000002606 43 1 -0.000000413 -0.000004953 -0.000001085 44 1 -0.000000165 0.000001203 0.000006761 45 1 -0.000000297 -0.000003429 0.000000006 46 1 0.000000264 0.000002664 -0.000000201 47 1 -0.000000169 -0.000001695 0.000001189 48 1 0.000000366 0.000004429 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000023 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 Trust test= 0.00D+00 RLast= 7.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.02931411D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.205751D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455631 2.590382 2 9 0 -3.561667 -1.047581 1.718910 3 9 0 -6.947795 -0.992664 -1.521986 4 8 0 -0.807759 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214903 8 7 0 -3.938695 3.410092 0.846407 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132249 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707190 29 6 0 5.359252 -0.116865 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335793 -1.260865 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755647 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752281 -2.572955 -1.399084 37 1 0 -0.343100 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172072 -2.524616 40 1 0 -5.975991 -1.370745 0.872262 41 1 0 -5.105988 -0.185766 -3.169057 42 1 0 -3.784171 1.870326 2.347762 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189262 4.403717 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242932 -0.013654 1.340671 48 1 0 5.451397 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557879 5.835087 4.799753 2.196674 9 N 9.349131 12.933760 15.822809 9.619382 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776870 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486356 7.792303 27 C 4.985254 8.162598 11.110695 5.013456 7.062875 28 C 6.062621 10.025127 13.530507 7.443750 8.886003 29 C 6.297770 9.529672 12.338189 6.196079 8.251319 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370422 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338707 3.878970 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993182 5.760224 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887810 46 H 4.928049 7.580806 10.212502 4.182409 6.530085 47 H 6.755821 10.860544 14.509652 8.450483 9.722041 48 H 7.127429 10.038850 12.483708 6.421639 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484110 3.630270 4.466478 12.256877 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890932 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995498 9.863137 4.835585 6.807085 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940681 10.899379 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242480 3.558758 4.831007 11.546991 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719978 41 H 7.550323 5.200332 5.515136 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244678 9.945069 5.638848 7.038271 46 H 2.461208 6.384406 8.546423 5.654465 5.008883 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793831 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548939 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741018 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128006 7.414802 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477608 27 C 8.196842 7.623732 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691627 11.500085 29 C 9.524192 8.803318 3.759334 10.793262 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218450 5.693912 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540056 44 H 5.448910 4.657663 8.147962 5.913763 5.172895 45 H 9.206974 9.459182 2.733605 10.582726 10.810304 46 H 7.470491 6.707303 2.674824 8.704696 8.043938 47 H 11.248156 11.131648 4.647485 12.615483 12.512229 48 H 9.895996 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803428 1.404076 8.288678 28 C 10.113502 4.392486 12.197025 2.426404 10.192423 29 C 9.578553 4.954243 11.045008 2.426765 9.313703 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893322 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063216 5.681224 3.226183 39 H 4.610774 7.203546 3.373311 7.386084 4.187153 40 H 4.582140 8.530581 2.162912 10.014828 5.867917 41 H 5.564914 9.384275 2.144976 9.807312 5.253717 42 H 1.081380 6.874142 4.810135 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506044 5.764048 8.849785 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474311 46 H 7.865908 4.051424 8.926236 2.148217 7.687788 47 H 10.908156 5.048811 13.172237 3.409707 11.036666 48 H 10.015836 5.899597 11.226525 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981250 6.634798 8.246192 7.954535 8.686310 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496706 7.831924 6.593302 7.692802 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276992 8.868902 10.477781 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765274 10.700646 9.688530 10.625080 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312316 4.500840 4.652592 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204105 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821925 6.887714 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268853 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819068 7.355564 9.204814 11.167890 46 H 5.409834 4.671599 4.716084 6.090208 9.581978 47 H 9.745261 8.545932 8.813005 10.686228 13.296654 48 H 7.740745 6.969865 6.781617 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154324 0.000000 46 H 8.520653 8.399925 4.799604 8.141209 4.297877 47 H 13.147741 11.232124 4.669340 11.549315 2.454356 48 H 10.575809 10.630541 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679928000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3063 372. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004119 -0.000002036 2 9 -0.000000183 -0.000003007 -0.000002011 3 9 0.000000260 0.000001946 -0.000002388 4 8 0.000000139 0.000001836 0.000000702 5 7 -0.000000286 -0.000001565 0.000003069 6 7 0.000000030 -0.000000249 -0.000001221 7 7 -0.000000122 0.000000173 0.000004315 8 7 -0.000000335 -0.000001669 0.000005086 9 7 0.000000238 0.000003311 0.000002337 10 6 0.000000009 0.000000041 -0.000000271 11 6 0.000000044 -0.000000495 -0.000002332 12 6 -0.000000217 -0.000001864 0.000001294 13 6 0.000000066 0.000000545 -0.000000840 14 6 0.000000280 0.000001467 -0.000003775 15 6 -0.000000065 -0.000001358 -0.000001842 16 6 -0.000000007 -0.000000974 -0.000001693 17 6 0.000000262 0.000002596 -0.000000558 18 6 -0.000000098 -0.000001496 -0.000000874 19 6 0.000000052 -0.000000565 -0.000002206 20 6 0.000000318 0.000003103 -0.000001082 21 6 -0.000000387 -0.000002574 0.000003468 22 6 -0.000000264 -0.000003647 -0.000001223 23 6 0.000000207 0.000001498 -0.000001886 24 6 -0.000000026 -0.000000500 -0.000000170 25 6 -0.000000236 0.000000049 0.000005531 26 6 -0.000000155 -0.000001709 0.000000209 27 6 0.000000171 0.000001725 0.000000096 28 6 -0.000000092 -0.000000742 0.000000844 29 6 0.000000246 0.000002710 0.000000766 30 6 0.000000131 0.000001487 0.000001111 31 6 -0.000000008 0.000002452 0.000001878 32 1 -0.000000025 -0.000001736 -0.000003170 33 1 -0.000000258 -0.000001971 0.000001957 34 1 -0.000000319 -0.000003372 0.000000522 35 1 0.000000362 0.000002726 -0.000002975 36 1 0.000000357 0.000002088 -0.000004172 37 1 0.000000306 0.000001055 -0.000005264 38 1 0.000000087 0.000001915 0.000002154 39 1 0.000000331 0.000003820 0.000000070 40 1 -0.000000046 -0.000001810 -0.000002851 41 1 0.000000447 0.000004695 -0.000000839 42 1 -0.000000457 -0.000004015 0.000002626 43 1 -0.000000392 -0.000004953 -0.000001069 44 1 -0.000000163 0.000001205 0.000006752 45 1 -0.000000303 -0.000003439 0.000000027 46 1 0.000000245 0.000002669 -0.000000209 47 1 -0.000000208 -0.000001706 0.000001174 48 1 0.000000348 0.000004428 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000011 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 Trust test= 0.00D+00 RLast= 6.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.77735955D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 -0.00000 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-0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.688337D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872262 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784171 1.870327 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064150 -0.542776 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562485 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792304 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529672 12.338189 6.196078 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760224 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884373 6.061357 6.605166 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212501 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450485 9.722043 48 H 7.127429 10.038849 12.483708 6.421638 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602645 4.890932 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069051 26 C 3.742678 7.995500 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722692 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558757 4.831006 11.546992 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719978 41 H 7.550324 5.200331 5.515135 13.995551 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244681 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325639 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925434 4.114315 4.741017 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147638 25 C 4.567563 4.128005 7.414802 5.156951 4.759501 26 C 9.124060 9.107343 2.503343 10.490290 10.477609 27 C 8.196842 7.623732 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524191 8.803318 3.759334 10.793261 10.149289 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162573 3.951297 5.120878 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448911 4.657662 8.147962 5.913763 5.172894 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987827 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803428 1.404076 8.288676 28 C 10.113503 4.392486 12.197025 2.426404 10.192425 29 C 9.578552 4.954243 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464014 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386085 4.187151 40 H 4.582141 8.530581 2.162913 10.014827 5.867918 41 H 5.564913 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874143 4.810135 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474314 46 H 7.865906 4.051424 8.926235 2.148217 7.687785 47 H 10.908158 5.048811 13.172237 3.409707 11.036668 48 H 10.015835 5.899597 11.226525 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895623 6.475926 7.220499 34 H 6.981252 6.634798 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620108 7.638410 38 H 6.928006 5.496705 7.831925 6.593302 7.692802 39 H 8.741983 7.057262 9.649948 8.147042 9.392511 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112842 10.597621 11.862487 42 H 9.276993 8.868902 10.477782 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765273 10.700647 9.688528 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537018 6.138519 4.707662 6.436888 41 H 13.012947 5.811266 6.567303 6.204105 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555453 6.653481 45 H 8.034872 6.819066 7.355566 9.204816 11.167890 46 H 5.409835 4.671600 4.716082 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296654 48 H 7.740745 6.969866 6.781616 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571459 9.171474 2.215261 10.154327 0.000000 46 H 8.520653 8.399924 4.799604 8.141206 4.297877 47 H 13.147742 11.232126 4.669340 11.549318 2.454356 48 H 10.575810 10.630540 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679833018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 4.75D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004110 -0.000002057 2 9 -0.000000219 -0.000002979 -0.000002096 3 9 0.000000192 0.000001938 -0.000002409 4 8 0.000000138 0.000001816 0.000000695 5 7 -0.000000404 -0.000001593 0.000003211 6 7 0.000000069 -0.000000230 -0.000001217 7 7 -0.000000057 0.000000081 0.000004364 8 7 -0.000000296 -0.000001726 0.000005117 9 7 0.000000269 0.000003328 0.000002321 10 6 -0.000000047 0.000000029 -0.000000261 11 6 0.000000052 -0.000000481 -0.000002327 12 6 -0.000000223 -0.000001827 0.000001294 13 6 -0.000000006 0.000000517 -0.000000851 14 6 0.000000278 0.000001464 -0.000003776 15 6 -0.000000095 -0.000001395 -0.000001802 16 6 0.000000067 -0.000000973 -0.000001674 17 6 0.000000343 0.000002591 -0.000000461 18 6 0.000000022 -0.000001481 -0.000000872 19 6 0.000000104 -0.000000564 -0.000002162 20 6 0.000000327 0.000003116 -0.000001138 21 6 -0.000000260 -0.000002571 0.000003365 22 6 -0.000000274 -0.000003646 -0.000001279 23 6 0.000000219 0.000001491 -0.000001843 24 6 -0.000000003 -0.000000495 -0.000000169 25 6 -0.000000377 0.000000177 0.000005519 26 6 -0.000000329 -0.000001739 0.000000150 27 6 0.000000120 0.000001701 0.000000253 28 6 -0.000000163 -0.000000784 0.000001142 29 6 -0.000000010 0.000002676 0.000000617 30 6 0.000000105 0.000001487 0.000001111 31 6 0.000000260 0.000002500 0.000001760 32 1 -0.000000008 -0.000001728 -0.000003185 33 1 -0.000000249 -0.000001975 0.000001962 34 1 -0.000000307 -0.000003361 0.000000491 35 1 0.000000362 0.000002726 -0.000002975 36 1 0.000000360 0.000002088 -0.000004172 37 1 0.000000308 0.000001052 -0.000005267 38 1 0.000000083 0.000001914 0.000002152 39 1 0.000000329 0.000003823 0.000000056 40 1 -0.000000056 -0.000001809 -0.000002858 41 1 0.000000436 0.000004696 -0.000000853 42 1 -0.000000440 -0.000003998 0.000002581 43 1 -0.000000410 -0.000004952 -0.000001082 44 1 -0.000000158 0.000001221 0.000006734 45 1 -0.000000278 -0.000003425 -0.000000005 46 1 0.000000274 0.000002670 -0.000000215 47 1 -0.000000152 -0.000001691 0.000001174 48 1 0.000000385 0.000004434 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006734 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000036 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 4.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.69184374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.889540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590379 2 9 0 -3.561666 -1.047579 1.718910 3 9 0 -6.947796 -0.992663 -1.521985 4 8 0 -0.807760 0.398530 -1.194513 5 7 0 -2.257175 1.996785 0.867207 6 7 0 1.600884 -1.023178 0.196055 7 7 0 -2.030861 2.790812 -0.214900 8 7 0 -3.938696 3.410090 0.846413 9 7 0 8.794536 0.586766 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250643 12 6 0 -1.428438 0.829434 1.090159 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760109 -2.410686 -0.970283 15 6 0 0.517466 -1.308914 0.858053 16 6 0 -3.939335 -0.824390 0.434777 17 6 0 -3.439293 -0.162854 -1.786856 18 6 0 2.690351 -0.894905 1.029994 19 6 0 -5.271854 -1.035238 0.121277 20 6 0 -4.765943 -0.361744 -2.155279 21 6 0 -3.400446 2.371648 1.469806 22 6 0 2.418389 -1.093081 2.364939 23 6 0 -5.660448 -0.795983 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172198 26 6 0 5.138365 -0.425951 1.262439 27 6 0 4.132252 -0.415499 -0.932906 28 6 0 6.369732 -0.127321 0.707193 29 6 0 5.359256 -0.116877 -1.500659 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969851 1.007714 33 1 0 -0.388570 1.150084 1.200261 34 1 0 -1.755644 0.368896 2.023099 35 1 0 -0.120342 -1.965569 -1.733715 36 1 0 -1.752280 -2.572953 -1.399089 37 1 0 -0.343100 -3.381671 -0.694412 38 1 0 -1.067926 1.334591 -1.263358 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370744 0.872263 41 1 0 -5.105990 -0.185765 -3.169057 42 1 0 -3.784169 1.870322 2.347765 43 1 0 3.092611 -1.056657 3.208755 44 1 0 -3.189265 4.403717 -0.904955 45 1 0 5.064144 -0.542752 2.339075 46 1 0 3.254125 -0.529282 -1.559053 47 1 0 7.242927 -0.013636 1.340675 48 1 0 5.451403 0.004586 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899495 3.419832 6.053674 2.984278 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945224 7 N 5.805428 4.562481 6.340300 2.859831 1.361122 8 N 6.986771 4.557875 5.835086 4.799754 2.196674 9 N 9.349130 12.933760 15.822811 9.619385 11.441344 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115646 6.372020 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340260 20 C 7.367366 4.114607 2.357881 4.143465 4.581703 21 C 5.764657 3.432078 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800981 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931853 5.058491 6.174874 4.064826 2.089907 26 C 4.687708 8.734148 12.415695 6.486354 7.792296 27 C 4.985254 8.162600 11.110698 5.013462 7.062882 28 C 6.062620 10.025124 13.530506 7.443749 8.885998 29 C 6.297770 9.529674 12.338192 6.196084 8.251326 30 C 6.763654 10.391965 13.503880 7.326111 9.099925 31 C 8.182347 11.784568 14.765718 8.563969 10.370424 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160725 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199145 36 H 4.846319 3.914404 5.431925 3.124688 5.125770 37 H 3.964989 4.650944 7.072076 3.841345 5.918626 38 H 5.097642 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878972 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319805 5.198064 2.599265 4.766026 5.400990 42 H 5.638278 2.993178 5.760224 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059639 6.589884 44 H 7.884371 6.061352 6.605165 4.668719 3.130922 45 H 4.404922 8.662797 12.625249 6.917478 7.887798 46 H 4.928049 7.580810 10.212507 4.182420 6.530098 47 H 6.755821 10.860541 14.509650 8.450481 9.722032 48 H 7.127429 10.038853 12.483714 6.421648 8.674017 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151696 13.295654 0.000000 10 C 3.259665 2.981939 4.402420 10.472069 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976543 5.407495 6.876426 10.043010 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539524 16 C 5.548921 4.139328 4.254441 12.994400 2.566520 17 C 5.484111 3.630271 4.466479 12.256880 2.548566 18 C 1.377986 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025505 4.697241 14.280865 3.858739 20 C 6.819293 4.602647 4.890933 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512925 22 C 2.318892 6.444845 7.937065 7.764893 4.747995 23 C 7.395713 5.194961 4.979745 14.531268 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343827 4.069052 26 C 3.742677 7.995493 9.863130 4.835585 6.807083 27 C 2.837544 6.984263 9.107212 4.835921 5.722696 28 C 4.879112 8.940677 10.899373 3.515399 7.935415 29 C 4.222036 8.044977 10.217639 3.514481 7.023156 30 C 5.079138 8.970452 11.070268 2.592838 8.037839 31 C 6.469269 10.143884 12.274011 1.169500 9.363644 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067215 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242481 3.558761 4.831010 11.546995 2.716234 40 H 7.614925 5.836481 5.196885 15.126220 4.719977 41 H 7.550324 5.200334 5.515138 13.995554 4.713481 42 H 6.480817 3.238617 2.156113 13.287107 3.897774 43 H 3.361953 7.264599 8.658624 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604403 4.910120 45 H 4.100916 8.244667 9.945055 5.638848 7.038266 46 H 2.461208 6.384422 8.546438 5.654465 5.008890 47 H 5.844826 9.812639 11.704482 3.497562 8.886338 48 H 4.853919 8.325656 10.558231 3.495619 7.400951 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561827 3.647655 1.396626 3.591318 4.895399 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687943 8.310171 6.611825 4.721850 27 C 5.227209 6.046811 7.132305 5.283689 4.131877 28 C 7.355722 7.865971 9.434866 7.672178 5.972264 29 C 6.590918 7.326707 8.411083 6.556637 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769316 3.741921 39 H 3.744260 3.893809 2.131707 3.594441 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007305 42 H 4.941453 2.866093 3.708906 6.203339 5.552553 43 H 4.942701 5.337197 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752503 8.532471 6.954348 4.842800 46 H 4.582426 5.548948 6.333408 4.472182 3.733568 47 H 8.292700 8.715854 10.397184 8.668043 6.866040 48 H 7.061069 7.838663 8.701087 6.854995 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126870 6.925432 4.114312 4.741019 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287801 9.147638 25 C 4.567560 4.128008 7.414803 5.156948 4.759503 26 C 9.124057 9.107340 2.503343 10.490288 10.477607 27 C 8.196845 7.623736 2.482315 9.483279 8.981925 28 C 10.336197 10.121191 3.772430 11.691626 11.500085 29 C 9.524194 8.803322 3.759334 10.793264 10.149293 30 C 10.525039 9.993445 4.270586 11.838560 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952152 4.199189 4.727613 4.237009 5.201402 35 H 4.537549 3.777306 4.084654 5.553790 4.932705 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554960 4.597894 4.284787 5.519394 5.551183 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308334 4.620371 7.162570 3.951295 5.120880 43 H 7.562881 8.271685 2.221480 8.916123 9.540055 44 H 5.448908 4.657664 8.147963 5.913760 5.172896 45 H 9.206970 9.459179 2.733605 10.582722 10.810300 46 H 7.470496 6.707310 2.674824 8.704700 8.043945 47 H 11.248153 11.131646 4.647485 12.615480 12.512228 48 H 9.896000 8.927116 4.628948 11.105782 10.232515 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664243 5.218760 8.242294 0.000000 26 C 8.987818 3.009791 11.079721 1.404608 9.261126 27 C 8.383481 3.777860 9.803432 1.404076 8.288688 28 C 10.113496 4.392485 12.197024 2.426404 10.192419 29 C 9.578560 4.954243 11.045011 2.426765 9.313713 30 C 10.390704 5.209824 12.190146 2.806816 10.223981 31 C 11.664534 6.608725 13.464016 4.230153 11.363391 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777206 6.106376 4.773153 3.893321 34 H 2.650004 4.435852 5.188563 6.038411 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295420 7.529870 38 H 3.739830 5.586817 5.063216 5.681226 3.226184 39 H 4.610776 7.203546 3.373312 7.386086 4.187155 40 H 4.582137 8.530579 2.162912 10.014827 5.867914 41 H 5.564916 9.384275 2.144977 9.807313 5.253719 42 H 1.081380 6.874139 4.810135 8.374906 3.149133 43 H 7.545662 1.080707 9.799138 2.937994 8.440740 44 H 3.132634 8.506044 5.764047 8.849787 1.081015 45 H 8.994367 2.702508 11.292803 2.164357 9.474299 46 H 7.865920 4.051424 8.926241 2.148217 7.687805 47 H 10.908146 5.048811 13.172235 3.409707 11.036657 48 H 10.015847 5.899597 11.226531 3.410439 9.561493 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747588 5.238252 6.895616 6.475930 7.220498 34 H 6.981243 6.634800 8.246186 7.954537 8.686308 35 H 6.245107 4.596582 7.173440 5.787743 6.985436 36 H 7.692486 6.284875 8.739829 7.524398 8.674141 37 H 6.527787 5.374368 7.590612 6.620104 7.638410 38 H 6.928002 5.496714 7.831922 6.593310 7.692805 39 H 8.741980 7.057267 9.649946 8.147047 9.392512 40 H 11.161262 10.312502 12.409279 11.648637 12.641716 41 H 11.164348 9.507800 12.112841 10.597626 11.862489 42 H 9.276984 8.868907 10.477774 10.117389 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867761 8.765286 10.700642 9.688542 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312314 4.500840 4.652594 3.455860 40 H 14.000801 4.537018 6.138519 4.707663 6.436891 41 H 13.012950 5.811265 6.567304 6.204107 5.484943 42 H 12.187948 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585016 5.190719 5.964662 44 H 11.681927 6.870206 4.781418 5.187345 7.118493 45 H 4.579954 6.829690 5.821914 6.887703 6.744695 46 H 4.593653 5.575168 4.868605 6.223851 3.671574 47 H 2.674519 8.946510 7.720992 9.032515 8.214600 48 H 2.673212 8.049072 7.047601 8.556582 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120036 4.649623 2.380133 0.000000 40 H 4.944095 6.182860 5.997400 4.953125 0.000000 41 H 4.480939 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268855 4.181590 43 H 6.855972 5.696008 6.559568 8.254984 9.370026 44 H 7.140239 8.292000 3.748075 4.555458 6.653476 45 H 8.034875 6.819075 7.355557 9.204811 11.167885 46 H 5.409831 4.671590 4.716098 6.090216 9.581982 47 H 9.745264 8.545937 8.813001 10.686227 13.296651 48 H 7.740742 6.969858 6.781629 8.171294 12.014958 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523205 0.000000 44 H 5.464736 4.165596 9.284409 0.000000 45 H 11.571455 9.171458 2.215261 10.154311 0.000000 46 H 8.520660 8.399935 4.799604 8.141228 4.297877 47 H 13.147740 11.232114 4.669340 11.549307 2.454356 48 H 10.575817 10.630550 6.335601 9.838797 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680540825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000004122 -0.000002003 2 9 -0.000000155 -0.000003035 -0.000001926 3 9 0.000000334 0.000001957 -0.000002363 4 8 0.000000139 0.000001833 0.000000685 5 7 -0.000000170 -0.000001552 0.000002944 6 7 -0.000000023 -0.000000259 -0.000001233 7 7 -0.000000208 0.000000259 0.000004286 8 7 -0.000000369 -0.000001570 0.000005030 9 7 0.000000120 0.000003278 0.000002391 10 6 0.000000067 0.000000066 -0.000000267 11 6 0.000000066 -0.000000511 -0.000002331 12 6 -0.000000218 -0.000001872 0.000001299 13 6 0.000000147 0.000000576 -0.000000873 14 6 0.000000283 0.000001468 -0.000003779 15 6 0.000000015 -0.000001326 -0.000001888 16 6 -0.000000086 -0.000000989 -0.000001664 17 6 0.000000171 0.000002604 -0.000000666 18 6 -0.000000210 -0.000001516 -0.000000867 19 6 -0.000000018 -0.000000567 -0.000002268 20 6 0.000000306 0.000003084 -0.000001019 21 6 -0.000000465 -0.000002624 0.000003560 22 6 -0.000000273 -0.000003653 -0.000001171 23 6 0.000000213 0.000001508 -0.000001932 24 6 -0.000000056 -0.000000508 -0.000000178 25 6 -0.000000122 -0.000000049 0.000005531 26 6 -0.000000032 -0.000001689 0.000000271 27 6 0.000000177 0.000001739 -0.000000037 28 6 -0.000000056 -0.000000730 0.000000715 29 6 0.000000351 0.000002729 0.000000846 30 6 0.000000059 0.000001467 0.000001152 31 6 0.000000094 0.000002486 0.000001830 32 1 -0.000000044 -0.000001747 -0.000003156 33 1 -0.000000258 -0.000001976 0.000001953 34 1 -0.000000328 -0.000003390 0.000000555 35 1 0.000000362 0.000002730 -0.000002971 36 1 0.000000348 0.000002088 -0.000004174 37 1 0.000000302 0.000001060 -0.000005262 38 1 0.000000085 0.000001917 0.000002167 39 1 0.000000339 0.000003819 0.000000084 40 1 -0.000000036 -0.000001810 -0.000002845 41 1 0.000000458 0.000004692 -0.000000820 42 1 -0.000000491 -0.000004033 0.000002686 43 1 -0.000000375 -0.000004952 -0.000001060 44 1 -0.000000167 0.000001189 0.000006772 45 1 -0.000000324 -0.000003451 0.000000058 46 1 0.000000221 0.000002666 -0.000000202 47 1 -0.000000224 -0.000001710 0.000001170 48 1 0.000000338 0.000004426 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002016 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 0.000000030 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.93277297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.010133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561666 -1.047584 1.718909 3 9 0 -6.947795 -0.992667 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938696 3.410094 0.846405 9 7 0 8.794534 0.586767 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824393 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035242 0.121276 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400448 2.371652 1.469801 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172206 26 6 0 5.138370 -0.425966 1.262437 27 6 0 4.132249 -0.415483 -0.932904 28 6 0 6.369735 -0.127336 0.707190 29 6 0 5.359252 -0.116861 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150085 1.200263 34 1 0 -1.755649 0.368899 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399083 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172073 -2.524616 40 1 0 -5.975990 -1.370750 0.872262 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784172 1.870329 2.347761 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189261 4.403716 -0.904964 45 1 0 5.064151 -0.542781 2.339072 46 1 0 3.254118 -0.529255 -1.559049 47 1 0 7.242934 -0.013664 1.340670 48 1 0 5.451395 0.004614 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419838 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945225 7 N 5.805429 4.562486 6.340301 2.859829 1.361122 8 N 6.986775 4.557884 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619383 11.441344 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123595 6.378011 2.386894 3.823055 12 C 3.503005 2.910186 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735891 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869818 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432087 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776872 25 C 6.931855 5.058499 6.174876 4.064824 2.089907 26 C 4.687709 8.734151 12.415698 6.486358 7.792307 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025127 13.530508 7.443752 8.886006 29 C 6.297770 9.529671 12.338189 6.196078 8.251318 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370424 32 H 2.792845 2.384662 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960443 6.899674 2.520366 5.199144 36 H 4.846319 3.914398 5.431924 3.124689 5.125770 37 H 3.964988 4.650938 7.072075 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878968 40 H 6.954292 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638284 2.993189 5.760225 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884372 6.061359 6.605168 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917486 7.887816 46 H 4.928049 7.580804 10.212501 4.182407 6.530081 47 H 6.755821 10.860545 14.509653 8.450486 9.722046 48 H 7.127429 10.038848 12.483708 6.421638 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407493 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254447 12.994399 2.566520 17 C 5.484111 3.630268 4.466477 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025508 4.697247 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995502 9.863141 4.835585 6.807087 27 C 2.837544 6.984251 9.107202 4.835921 5.722692 28 C 4.879112 8.940685 10.899382 3.515398 7.935418 29 C 4.222036 8.044966 10.217629 3.514480 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558756 4.831005 11.546993 2.716234 40 H 7.614924 5.836486 5.196893 15.126218 4.719977 41 H 7.550324 5.200331 5.515135 13.995551 4.713482 42 H 6.480820 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244685 9.945075 5.638848 7.038273 46 H 2.461208 6.384400 8.546417 5.654465 5.008881 47 H 5.844826 9.812653 11.704497 3.497562 8.886344 48 H 4.853919 8.325637 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561829 3.647653 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504863 6.180434 26 C 6.160035 6.687952 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865979 9.434869 7.672175 5.972264 29 C 6.590918 7.326703 8.411079 6.556639 5.516104 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744263 3.893808 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493765 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752519 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333400 4.472188 3.733568 47 H 8.292700 8.715865 10.397189 8.668039 6.866040 48 H 7.061069 7.838655 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126868 6.925435 4.114317 4.741017 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287802 9.147638 25 C 4.567565 4.128005 7.414803 5.156953 4.759501 26 C 9.124060 9.107344 2.503343 10.490291 10.477610 27 C 8.196841 7.623732 2.482315 9.483276 8.981921 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524191 8.803318 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554957 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620370 7.162574 3.951299 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448912 4.657662 8.147962 5.913766 5.172895 45 H 9.206975 9.459185 2.733605 10.582727 10.810306 46 H 7.470489 6.707302 2.674824 8.704694 8.043938 47 H 11.248158 11.131651 4.647485 12.615484 12.512232 48 H 9.895994 8.927109 4.628948 11.105776 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242293 0.000000 26 C 8.987829 3.009791 11.079724 1.404608 9.261135 27 C 8.383473 3.777860 9.803428 1.404076 8.288675 28 C 10.113505 4.392486 12.197026 2.426404 10.192427 29 C 9.578552 4.954243 11.045008 2.426765 9.313700 30 C 10.390705 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464014 4.230153 11.363387 32 H 4.769427 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893321 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610772 7.203547 3.373311 7.386086 4.187150 40 H 4.582143 8.530580 2.162912 10.014827 5.867921 41 H 5.564913 9.384276 2.144977 9.807313 5.253715 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994387 2.702508 11.292808 2.164357 9.474318 46 H 7.865904 4.051424 8.926235 2.148217 7.687782 47 H 10.908161 5.048811 13.172238 3.409707 11.036671 48 H 10.015833 5.899597 11.226525 3.410439 9.561472 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238247 6.895626 6.475926 7.220501 34 H 6.981254 6.634798 8.246195 7.954536 8.686312 35 H 6.245105 4.596584 7.173437 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527781 5.374373 7.590607 6.620108 7.638409 38 H 6.928008 5.496704 7.831927 6.593301 7.692802 39 H 8.741984 7.057262 9.649949 8.147042 9.392511 40 H 11.161265 10.312499 12.409281 11.648634 12.641716 41 H 11.164351 9.507796 12.112843 10.597621 11.862488 42 H 9.276996 8.868901 10.477785 10.117384 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765271 10.700649 9.688527 10.625080 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312317 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012948 5.811267 6.567303 6.204104 5.484944 42 H 12.187949 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821931 6.887719 6.744691 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721005 9.032528 8.214596 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246827 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268852 4.181596 43 H 6.855971 5.696007 6.559567 8.254985 9.370028 44 H 7.140239 8.291999 3.748073 4.555452 6.653484 45 H 8.034871 6.819064 7.355568 9.204818 11.167890 46 H 5.409836 4.671602 4.716080 6.090207 9.581977 47 H 9.745260 8.545929 8.813009 10.686231 13.296655 48 H 7.740746 6.969866 6.781614 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571461 9.171478 2.215260 10.154331 0.000000 46 H 8.520652 8.399922 4.799604 8.141202 4.297877 47 H 13.147744 11.232129 4.669340 11.549321 2.454356 48 H 10.575809 10.630539 6.335601 9.838773 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679138134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2798 2578. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3424 3121. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000004106 -0.000002010 2 9 -0.000000158 -0.000003016 -0.000001846 3 9 0.000000364 0.000001961 -0.000002352 4 8 0.000000103 0.000001799 0.000000721 5 7 0.000000006 -0.000001481 0.000002710 6 7 0.000000007 -0.000000232 -0.000001243 7 7 -0.000000410 0.000000265 0.000004493 8 7 -0.000000495 -0.000001430 0.000004951 9 7 0.000000013 0.000003275 0.000002439 10 6 0.000000097 0.000000057 -0.000000266 11 6 0.000000044 -0.000000473 -0.000002367 12 6 -0.000000228 -0.000001869 0.000001326 13 6 0.000000225 0.000000584 -0.000000907 14 6 0.000000302 0.000001466 -0.000003771 15 6 0.000000037 -0.000001372 -0.000001867 16 6 -0.000000130 -0.000001010 -0.000001701 17 6 0.000000121 0.000002609 -0.000000705 18 6 -0.000000260 -0.000001546 -0.000000865 19 6 -0.000000070 -0.000000569 -0.000002306 20 6 0.000000305 0.000003070 -0.000000965 21 6 -0.000000413 -0.000002687 0.000003667 22 6 -0.000000295 -0.000003662 -0.000001160 23 6 0.000000217 0.000001520 -0.000001947 24 6 -0.000000097 -0.000000506 -0.000000198 25 6 0.000000052 -0.000000143 0.000005475 26 6 0.000000011 -0.000001706 0.000000326 27 6 0.000000143 0.000001752 -0.000000041 28 6 -0.000000059 -0.000000737 0.000000728 29 6 0.000000297 0.000002737 0.000000793 30 6 -0.000000074 0.000001445 0.000001259 31 6 0.000000462 0.000002530 0.000001664 32 1 -0.000000041 -0.000001744 -0.000003160 33 1 -0.000000257 -0.000001974 0.000001968 34 1 -0.000000335 -0.000003400 0.000000543 35 1 0.000000361 0.000002730 -0.000002972 36 1 0.000000330 0.000002087 -0.000004178 37 1 0.000000306 0.000001052 -0.000005264 38 1 0.000000075 0.000001910 0.000002167 39 1 0.000000349 0.000003817 0.000000088 40 1 -0.000000027 -0.000001808 -0.000002842 41 1 0.000000469 0.000004693 -0.000000811 42 1 -0.000000507 -0.000004086 0.000002710 43 1 -0.000000393 -0.000004949 -0.000001065 44 1 -0.000000197 0.000001211 0.000006777 45 1 -0.000000330 -0.000003433 0.000000056 46 1 0.000000216 0.000002649 -0.000000195 47 1 -0.000000223 -0.000001702 0.000001185 48 1 0.000000342 0.000004418 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000044 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -3.32D-11 DEPred=-1.01D-12 R= 3.29D+01 Trust test= 3.29D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.05868784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 -0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 -0.00000 -0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.148864D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590384 2 9 0 -3.561669 -1.047583 1.718909 3 9 0 -6.947794 -0.992664 -1.521991 4 8 0 -0.807758 0.398529 -1.194509 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030860 2.790811 -0.214901 8 7 0 -3.938697 3.410092 0.846406 9 7 0 8.794533 0.586767 -1.735851 10 6 0 -1.523914 -0.145690 -0.105716 11 6 0 -0.842178 -1.500840 0.250648 12 6 0 -1.428441 0.829434 1.090161 13 6 0 -2.985914 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970277 15 6 0 0.517466 -1.308913 0.858057 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439290 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035240 0.121273 20 6 0 -4.765940 -0.361744 -2.155281 21 6 0 -3.400449 2.371650 1.469802 22 6 0 2.418391 -1.093079 2.364942 23 6 0 -5.660446 -0.795984 -1.188875 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132248 -0.415487 -0.932905 28 6 0 6.369735 -0.127332 0.707188 29 6 0 5.359251 -0.116865 -1.500660 30 6 0 6.491202 0.029706 -0.683636 31 6 0 7.755720 0.335793 -1.260868 32 1 0 -1.480742 -1.969850 1.007720 33 1 0 -0.388573 1.150083 1.200267 34 1 0 -1.755651 0.368897 2.023101 35 1 0 -0.120343 -1.965571 -1.733710 36 1 0 -1.752281 -2.572955 -1.399082 37 1 0 -0.343099 -3.381672 -0.694404 38 1 0 -1.067923 1.334590 -1.263355 39 1 0 -2.718016 0.172073 -2.524616 40 1 0 -5.975992 -1.370747 0.872258 41 1 0 -5.105985 -0.185765 -3.169059 42 1 0 -3.784175 1.870325 2.347761 43 1 0 3.092614 -1.056652 3.208757 44 1 0 -3.189260 4.403717 -0.904961 45 1 0 5.064151 -0.542774 2.339072 46 1 0 3.254118 -0.529262 -1.559049 47 1 0 7.242933 -0.013656 1.340668 48 1 0 5.451395 0.004607 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429640 0.000000 3 F 8.750416 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382529 8.719662 3.123537 4.945225 7 N 5.805428 4.562485 6.340300 2.859829 1.361122 8 N 6.986775 4.557881 5.835086 4.799753 2.196674 9 N 9.349131 12.933762 15.822806 9.619380 11.441344 10 C 3.769769 2.880124 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980705 4.315828 16 C 5.210511 1.356998 3.592781 3.735891 3.312959 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291714 9.970759 4.342598 5.732923 19 C 6.533215 2.340368 2.347532 4.869818 4.340262 20 C 7.367369 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432084 5.731761 4.208777 1.345629 22 C 1.710343 6.015026 10.141190 5.030171 5.800984 23 C 7.481187 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679561 11.131349 5.174377 6.776872 25 C 6.931854 5.058497 6.174875 4.064824 2.089907 26 C 4.687709 8.734154 12.415697 6.486355 7.792305 27 C 4.985254 8.162599 11.110692 5.013454 7.062876 28 C 6.062621 10.025129 13.530506 7.443748 8.886005 29 C 6.297770 9.529674 12.338186 6.196077 8.251320 30 C 6.763655 10.391968 13.503876 7.326107 9.099925 31 C 8.182347 11.784570 14.765713 8.563965 10.370424 32 H 2.792845 2.384665 6.102703 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899671 2.520366 5.199144 36 H 4.846319 3.914398 5.431922 3.124690 5.125770 37 H 3.964989 4.650940 7.072075 3.841345 5.918626 38 H 5.097640 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495199 4.500320 2.338707 3.878969 40 H 6.954296 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638285 2.993184 5.760223 4.855195 2.130671 43 H 2.443860 6.819033 11.099272 6.059637 6.589887 44 H 7.884371 6.061357 6.605167 4.668717 3.130922 45 H 4.404923 8.662806 12.625253 6.917482 7.887813 46 H 4.928049 7.580806 10.212498 4.182407 6.530085 47 H 6.755822 10.860548 14.509652 8.450482 9.722044 48 H 7.127429 10.038850 12.483704 6.421637 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151691 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680552 3.328954 4.134773 11.886604 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490496 8.878727 2.539523 16 C 5.548921 4.139330 4.254445 12.994398 2.566521 17 C 5.484110 3.630269 4.466477 12.256874 2.548566 18 C 1.377986 6.117524 7.906388 6.863403 4.428453 19 C 6.873154 5.025507 4.697244 14.280863 3.858740 20 C 6.819291 4.602646 4.890931 13.600074 3.841631 21 C 6.177428 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444845 7.937069 7.764894 4.747996 23 C 7.395713 5.194961 4.979746 14.531263 4.325160 24 C 2.452716 6.938483 8.890801 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069051 26 C 3.742678 7.995499 9.863140 4.835585 6.807086 27 C 2.837544 6.984252 9.107204 4.835921 5.722692 28 C 4.879112 8.940682 10.899381 3.515398 7.935417 29 C 4.222036 8.044967 10.217631 3.514480 7.023152 30 C 5.079138 8.970449 11.070268 2.592837 8.037838 31 C 6.469269 10.143880 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112787 2.718785 4.223296 9.657513 2.161856 34 H 4.067220 3.309088 3.924178 11.201944 2.202354 35 H 2.752222 5.346029 7.080578 9.273049 2.816441 36 H 4.023678 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848570 2.036438 4.123123 9.902047 1.933723 39 H 5.242479 3.558757 4.831006 11.546987 2.716234 40 H 7.614925 5.836484 5.196890 15.126218 4.719978 41 H 7.550322 5.200332 5.515135 13.995545 4.713481 42 H 6.480821 3.238618 2.156114 13.287110 3.897775 43 H 3.361954 7.264599 8.658628 7.724109 5.755685 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244680 9.945073 5.638848 7.038272 46 H 2.461207 6.384404 8.546421 5.654465 5.008882 47 H 5.844826 9.812648 11.704495 3.497562 8.886342 48 H 4.853919 8.325639 10.558216 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900510 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.503000 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842429 20 C 4.741513 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410253 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.642000 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687952 8.310173 6.611823 4.721851 27 C 5.227209 6.046808 7.132300 5.283691 4.131877 28 C 7.355722 7.865978 9.434867 7.672176 5.972265 29 C 6.590918 7.326705 8.411078 6.556639 5.516104 30 C 7.549432 8.155162 9.488342 7.656318 6.313021 31 C 8.920861 9.493146 10.793830 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056049 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741919 39 H 3.744262 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427960 5.628662 6.493768 41 H 5.621732 5.718034 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708907 6.203339 5.552557 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337518 6.752517 8.532476 6.954344 4.842801 46 H 4.582425 5.548940 6.333400 4.472186 3.733567 47 H 8.292701 8.715864 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701079 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015122 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402406 4.126868 6.925435 4.114315 4.741017 22 C 6.649693 7.239832 1.376705 8.011071 8.519500 23 C 2.366278 2.385784 8.641122 1.387349 1.386595 24 C 7.941822 7.779543 1.463873 9.287802 9.147636 25 C 4.567563 4.128006 7.414802 5.156951 4.759501 26 C 9.124061 9.107341 2.503344 10.490292 10.477608 27 C 8.196842 7.623730 2.482315 9.483276 8.981918 28 C 10.336200 10.121190 3.772431 11.691628 11.500084 29 C 9.524191 8.803315 3.759334 10.793260 10.149285 30 C 10.525039 9.993440 4.270586 11.838558 11.359675 31 C 11.874155 11.218448 5.693912 13.172233 12.572927 32 H 2.772187 3.861451 4.307438 4.003975 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727619 4.237007 5.201399 35 H 4.537546 3.777305 4.084654 5.553787 4.932703 36 H 3.347195 2.967315 5.334159 4.130792 3.813585 37 H 4.554958 4.597895 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935051 5.020590 4.165142 39 H 3.352993 1.084759 6.559279 3.870454 2.148339 40 H 2.153570 3.868429 8.680830 1.082753 3.412961 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308336 4.620370 7.162575 3.951296 5.120878 43 H 7.562884 8.271686 2.221480 8.916127 9.540056 44 H 5.448911 4.657662 8.147961 5.913764 5.172895 45 H 9.206977 9.459183 2.733606 10.582729 10.810304 46 H 7.470490 6.707300 2.674824 8.704694 8.043935 47 H 11.248158 11.131647 4.647485 12.615484 12.512228 48 H 9.895994 8.927105 4.628948 11.105775 10.232505 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712755 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242292 0.000000 26 C 8.987828 3.009792 11.079723 1.404609 9.261133 27 C 8.383476 3.777861 9.803426 1.404076 8.288676 28 C 10.113505 4.392486 12.197024 2.426405 10.192424 29 C 9.578554 4.954244 11.045005 2.426765 9.313701 30 C 10.390706 5.209824 12.190143 2.806816 10.223977 31 C 11.664535 6.608725 13.464012 4.230153 11.363386 32 H 4.769426 4.220665 4.865482 5.680619 5.927855 33 H 3.261330 3.777207 6.106375 4.773157 3.893322 34 H 2.650004 4.435860 5.188561 6.038418 4.135338 35 H 6.311345 4.899526 5.688368 4.867000 6.504527 36 H 5.949460 5.809682 4.298322 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295418 7.529869 38 H 3.739829 5.586815 5.063216 5.681223 3.226182 39 H 4.610773 7.203545 3.373311 7.386082 4.187151 40 H 4.582141 8.530584 2.162912 10.014829 5.867918 41 H 5.564913 9.384275 2.144976 9.807310 5.253716 42 H 1.081380 6.874146 4.810134 8.374911 3.149134 43 H 7.545667 1.080707 9.799141 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849785 1.081015 45 H 8.994385 2.702509 11.292808 2.164357 9.474313 46 H 7.865908 4.051424 8.926233 2.148217 7.687786 47 H 10.908160 5.048812 13.172237 3.409708 11.036667 48 H 10.015837 5.899598 11.226522 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747598 5.238250 6.895625 6.475929 7.220502 34 H 6.981255 6.634801 8.246196 7.954538 8.686314 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674141 37 H 6.527783 5.374372 7.590608 6.620107 7.638409 38 H 6.928004 5.496704 7.831923 6.593300 7.692800 39 H 8.741980 7.057258 9.649944 8.147038 9.392506 40 H 11.161267 10.312499 12.409282 11.648635 12.641716 41 H 11.164347 9.507792 12.112838 10.597616 11.862483 42 H 9.276996 8.868904 10.477786 10.117386 10.870171 43 H 2.893276 4.318019 4.226228 5.310315 5.280275 44 H 9.867767 8.765272 10.700645 9.688527 10.625079 45 H 1.085494 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546916 3.311177 0.000000 34 H 10.062391 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288062 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465575 39 H 10.550972 4.312317 4.500840 4.652592 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436886 41 H 13.012942 5.811268 6.567303 6.204105 5.484940 42 H 12.187951 4.674234 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190726 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118491 45 H 4.579955 6.829690 5.821928 6.887719 6.744692 46 H 4.593653 5.575168 4.868596 6.223847 3.671577 47 H 2.674519 8.946511 7.721003 9.032528 8.214597 48 H 2.673212 8.049073 7.047596 8.556580 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944089 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157123 6.977051 4.550296 5.268852 4.181593 43 H 6.855972 5.696008 6.559565 8.254983 9.370031 44 H 7.140239 8.291999 3.748073 4.555454 6.653481 45 H 8.034872 6.819067 7.355563 9.204813 11.167893 46 H 5.409834 4.671598 4.716081 6.090204 9.581977 47 H 9.745261 8.545931 8.813004 10.686226 13.296656 48 H 7.740744 6.969864 6.781615 8.171282 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523213 0.000000 44 H 5.464734 4.165597 9.284409 0.000000 45 H 11.571457 9.171477 2.215261 10.154325 0.000000 46 H 8.520648 8.399926 4.799604 8.141206 4.297877 47 H 13.147739 11.232130 4.669341 11.549316 2.454356 48 H 10.575804 10.630542 6.335602 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679212793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000004128 -0.000002050 2 9 -0.000000195 -0.000002994 -0.000002063 3 9 0.000000209 0.000001938 -0.000002404 4 8 0.000000131 0.000001822 0.000000711 5 7 -0.000000351 -0.000001592 0.000003167 6 7 0.000000047 -0.000000250 -0.000001206 7 7 -0.000000068 0.000000144 0.000004317 8 7 -0.000000277 -0.000001739 0.000005105 9 7 0.000000352 0.000003334 0.000002285 10 6 -0.000000027 0.000000015 -0.000000278 11 6 0.000000036 -0.000000487 -0.000002319 12 6 -0.000000211 -0.000001894 0.000001291 13 6 0.000000011 0.000000525 -0.000000803 14 6 0.000000271 0.000001470 -0.000003771 15 6 -0.000000105 -0.000001361 -0.000001823 16 6 0.000000045 -0.000000952 -0.000001749 17 6 0.000000321 0.000002587 -0.000000484 18 6 -0.000000022 -0.000001480 -0.000000882 19 6 0.000000110 -0.000000564 -0.000002154 20 6 0.000000339 0.000003118 -0.000001122 21 6 -0.000000384 -0.000002531 0.000003425 22 6 -0.000000262 -0.000003634 -0.000001257 23 6 0.000000184 0.000001485 -0.000001849 24 6 -0.000000007 -0.000000495 -0.000000170 25 6 -0.000000338 0.000000114 0.000005545 26 6 -0.000000174 -0.000001706 0.000000194 27 6 0.000000184 0.000001716 0.000000119 28 6 -0.000000095 -0.000000721 0.000000737 29 6 0.000000327 0.000002710 0.000000816 30 6 0.000000249 0.000001512 0.000001065 31 6 -0.000000335 0.000002380 0.000002024 32 1 -0.000000009 -0.000001724 -0.000003189 33 1 -0.000000248 -0.000001959 0.000001962 34 1 -0.000000317 -0.000003348 0.000000491 35 1 0.000000359 0.000002721 -0.000002977 36 1 0.000000368 0.000002086 -0.000004169 37 1 0.000000308 0.000001052 -0.000005266 38 1 0.000000086 0.000001923 0.000002151 39 1 0.000000330 0.000003822 0.000000063 40 1 -0.000000050 -0.000001810 -0.000002851 41 1 0.000000437 0.000004699 -0.000000862 42 1 -0.000000419 -0.000003985 0.000002565 43 1 -0.000000388 -0.000004954 -0.000001071 44 1 -0.000000158 0.000001199 0.000006753 45 1 -0.000000312 -0.000003446 0.000000021 46 1 0.000000245 0.000002673 -0.000000203 47 1 -0.000000230 -0.000001718 0.000001189 48 1 0.000000324 0.000004428 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000036 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 Trust test= 0.00D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.90640728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.477886D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561667 -1.047583 1.718910 3 9 0 -6.947795 -0.992665 -1.521986 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030859 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846405 9 7 0 8.794533 0.586768 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155279 21 6 0 -3.400447 2.371652 1.469801 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172206 26 6 0 5.138369 -0.425965 1.262437 27 6 0 4.132248 -0.415484 -0.932904 28 6 0 6.369735 -0.127334 0.707190 29 6 0 5.359252 -0.116861 -1.500658 30 6 0 6.491202 0.029707 -0.683635 31 6 0 7.755720 0.335794 -1.260865 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388572 1.150084 1.200264 34 1 0 -1.755649 0.368898 2.023099 35 1 0 -0.120342 -1.965572 -1.733711 36 1 0 -1.752280 -2.572955 -1.399083 37 1 0 -0.343099 -3.381673 -0.694405 38 1 0 -1.067924 1.334589 -1.263358 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185765 -3.169057 42 1 0 -3.784172 1.870328 2.347760 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189260 4.403716 -0.904964 45 1 0 5.064151 -0.542779 2.339072 46 1 0 3.254118 -0.529256 -1.559049 47 1 0 7.242933 -0.013661 1.340670 48 1 0 5.451395 0.004613 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419837 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562486 6.340301 2.859829 1.361122 8 N 6.986775 4.557883 5.835087 4.799752 2.196674 9 N 9.349130 12.933759 15.822808 9.619382 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432086 5.731762 4.208777 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776871 25 C 6.931855 5.058498 6.174875 4.064824 2.089907 26 C 4.687709 8.734152 12.415697 6.486357 7.792305 27 C 4.985254 8.162597 11.110694 5.013455 7.062873 28 C 6.062621 10.025127 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338188 6.196078 8.251318 30 C 6.763654 10.391965 13.503879 7.326108 9.099924 31 C 8.182347 11.784567 14.765715 8.563966 10.370422 32 H 2.792845 2.384663 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544701 2.078344 34 H 3.160731 2.315308 6.432718 3.354458 2.058554 35 H 4.442599 4.960444 6.899673 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528263 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954293 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993186 5.760224 4.855195 2.130671 43 H 2.443860 6.819030 11.099271 6.059639 6.589887 44 H 7.884373 6.061358 6.605167 4.668717 3.130922 45 H 4.404922 8.662803 12.625253 6.917485 7.887814 46 H 4.928049 7.580805 10.212501 4.182406 6.530081 47 H 6.755821 10.860545 14.509653 8.450485 9.722044 48 H 7.127429 10.038848 12.483707 6.421637 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151691 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548920 4.139331 4.254446 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256877 2.548566 18 C 1.377986 6.117524 7.906388 6.863402 4.428453 19 C 6.873154 5.025508 4.697245 14.280863 3.858740 20 C 6.819292 4.602645 4.890931 13.600077 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937069 7.764893 4.747996 23 C 7.395713 5.194962 4.979746 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594109 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995501 9.863140 4.835584 6.807087 27 C 2.837544 6.984250 9.107201 4.835921 5.722692 28 C 4.879112 8.940683 10.899381 3.515398 7.935418 29 C 4.222036 8.044965 10.217628 3.514480 7.023152 30 C 5.079138 8.970448 11.070266 2.592837 8.037838 31 C 6.469269 10.143879 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067219 3.309088 3.924177 11.201942 2.202354 35 H 2.752223 5.346029 7.080578 9.273050 2.816441 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848570 2.036438 4.123123 9.902048 1.933723 39 H 5.242481 3.558756 4.831005 11.546991 2.716234 40 H 7.614924 5.836485 5.196891 15.126218 4.719978 41 H 7.550324 5.200331 5.515134 13.995550 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244683 9.945074 5.638847 7.038273 46 H 2.461208 6.384400 8.546417 5.654464 5.008881 47 H 5.844826 9.812650 11.704495 3.497562 8.886343 48 H 4.853919 8.325636 10.558212 3.495618 7.400944 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561829 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687952 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411079 6.556640 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552556 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333400 4.472188 3.733568 47 H 8.292700 8.715864 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701080 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126868 6.925434 4.114316 4.741017 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147638 25 C 4.567564 4.128005 7.414802 5.156952 4.759501 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623732 2.482315 9.483276 8.981920 28 C 10.336199 10.121193 3.772431 11.691628 11.500086 29 C 9.524191 8.803318 3.759334 10.793261 10.149288 30 C 10.525038 9.993443 4.270586 11.838559 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727618 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932705 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620370 7.162574 3.951298 5.120878 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448912 4.657662 8.147962 5.913765 5.172894 45 H 9.206975 9.459184 2.733606 10.582728 10.810305 46 H 7.470490 6.707302 2.674824 8.704694 8.043937 47 H 11.248157 11.131649 4.647485 12.615484 12.512231 48 H 9.895994 8.927108 4.628948 11.105776 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987828 3.009792 11.079724 1.404609 9.261134 27 C 8.383473 3.777861 9.803428 1.404076 8.288674 28 C 10.113504 4.392486 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045007 2.426765 9.313700 30 C 10.390704 5.209824 12.190145 2.806816 10.223976 31 C 11.664533 6.608724 13.464013 4.230153 11.363385 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435859 5.188560 6.038416 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504527 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681224 3.226182 39 H 4.610772 7.203547 3.373312 7.386085 4.187150 40 H 4.582142 8.530581 2.162913 10.014828 5.867919 41 H 5.564913 9.384276 2.144976 9.807312 5.253715 42 H 1.081380 6.874144 4.810135 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849785 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474316 46 H 7.865904 4.051424 8.926234 2.148217 7.687782 47 H 10.908160 5.048811 13.172238 3.409707 11.036669 48 H 10.015833 5.899597 11.226524 3.410439 9.561471 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238247 6.895624 6.475925 7.220500 34 H 6.981254 6.634798 8.246195 7.954536 8.686312 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739827 7.524401 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928006 5.496704 7.831925 6.593300 7.692801 39 H 8.741983 7.057261 9.649948 8.147041 9.392510 40 H 11.161265 10.312499 12.409281 11.648635 12.641716 41 H 11.164350 9.507796 12.112842 10.597620 11.862487 42 H 9.276995 8.868901 10.477784 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765270 10.700647 9.688526 10.625079 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652591 3.455862 40 H 14.000799 4.537018 6.138519 4.707661 6.436887 41 H 13.012946 5.811267 6.567303 6.204104 5.484943 42 H 12.187948 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887719 6.744692 46 H 4.593652 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032527 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268852 4.181595 43 H 6.855972 5.696007 6.559567 8.254985 9.370028 44 H 7.140239 8.291999 3.748073 4.555452 6.653482 45 H 8.034871 6.819065 7.355566 9.204817 11.167891 46 H 5.409836 4.671602 4.716080 6.090206 9.581977 47 H 9.745260 8.545930 8.813007 10.686230 13.296655 48 H 7.740746 6.969867 6.781614 8.171285 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571460 9.171477 2.215260 10.154329 0.000000 46 H 8.520652 8.399922 4.799604 8.141202 4.297877 47 H 13.147742 11.232128 4.669340 11.549319 2.454356 48 H 10.575808 10.630538 6.335601 9.838772 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679607531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004108 -0.000002032 2 9 -0.000000201 -0.000002999 -0.000002012 3 9 0.000000250 0.000001947 -0.000002392 4 8 0.000000142 0.000001819 0.000000699 5 7 -0.000000305 -0.000001574 0.000003117 6 7 0.000000054 -0.000000229 -0.000001219 7 7 -0.000000128 0.000000157 0.000004320 8 7 -0.000000310 -0.000001679 0.000005080 9 7 0.000000179 0.000003306 0.000002363 10 6 -0.000000002 0.000000034 -0.000000272 11 6 0.000000053 -0.000000478 -0.000002337 12 6 -0.000000204 -0.000001855 0.000001300 13 6 0.000000056 0.000000542 -0.000000862 14 6 0.000000284 0.000001471 -0.000003773 15 6 -0.000000044 -0.000001386 -0.000001833 16 6 0.000000002 -0.000000976 -0.000001685 17 6 0.000000284 0.000002597 -0.000000531 18 6 -0.000000077 -0.000001496 -0.000000893 19 6 0.000000055 -0.000000566 -0.000002198 20 6 0.000000315 0.000003104 -0.000001094 21 6 -0.000000359 -0.000002572 0.000003440 22 6 -0.000000264 -0.000003656 -0.000001239 23 6 0.000000216 0.000001497 -0.000001879 24 6 -0.000000045 -0.000000503 -0.000000167 25 6 -0.000000280 0.000000100 0.000005521 26 6 -0.000000234 -0.000001729 0.000000217 27 6 0.000000104 0.000001712 0.000000160 28 6 -0.000000133 -0.000000771 0.000001024 29 6 0.000000086 0.000002694 0.000000673 30 6 0.000000049 0.000001473 0.000001152 31 6 0.000000369 0.000002525 0.000001709 32 1 -0.000000023 -0.000001737 -0.000003170 33 1 -0.000000255 -0.000001976 0.000001959 34 1 -0.000000316 -0.000003377 0.000000525 35 1 0.000000361 0.000002726 -0.000002975 36 1 0.000000354 0.000002088 -0.000004172 37 1 0.000000306 0.000001054 -0.000005265 38 1 0.000000079 0.000001915 0.000002154 39 1 0.000000331 0.000003822 0.000000063 40 1 -0.000000049 -0.000001809 -0.000002853 41 1 0.000000446 0.000004694 -0.000000837 42 1 -0.000000458 -0.000004027 0.000002622 43 1 -0.000000405 -0.000004952 -0.000001073 44 1 -0.000000160 0.000001210 0.000006749 45 1 -0.000000290 -0.000003430 0.000000010 46 1 0.000000256 0.000002666 -0.000000210 47 1 -0.000000165 -0.000001696 0.000001184 48 1 0.000000369 0.000004432 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002016 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 0.000000022 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 Trust test= 0.00D+00 RLast= 6.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.69451704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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0.00000 3.13658 D84 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.981895D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561668 -1.047582 1.718910 3 9 0 -6.947795 -0.992664 -1.521988 4 8 0 -0.807759 0.398528 -1.194511 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214902 8 7 0 -3.938696 3.410092 0.846407 9 7 0 8.794534 0.586768 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250647 12 6 0 -1.428440 0.829434 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765941 -0.361745 -2.155280 21 6 0 -3.400448 2.371650 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660447 -0.795984 -1.188873 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068674 3.618148 -0.172203 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132249 -0.415488 -0.932905 28 6 0 6.369734 -0.127331 0.707190 29 6 0 5.359252 -0.116865 -1.500659 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335793 -1.260866 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200265 34 1 0 -1.755649 0.368897 2.023100 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752281 -2.572955 -1.399083 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067924 1.334590 -1.263357 39 1 0 -2.718018 0.172072 -2.524616 40 1 0 -5.975991 -1.370746 0.872261 41 1 0 -5.105987 -0.185765 -3.169058 42 1 0 -3.784173 1.870325 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189261 4.403717 -0.904961 45 1 0 5.064150 -0.542773 2.339072 46 1 0 3.254119 -0.529263 -1.559050 47 1 0 7.242932 -0.013655 1.340670 48 1 0 5.451396 0.004606 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835086 4.799753 2.196674 9 N 9.349131 12.933761 15.822808 9.619382 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620149 18 C 2.543036 6.291713 9.970759 4.342599 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030172 5.800983 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174379 6.776871 25 C 6.931854 5.058496 6.174875 4.064824 2.089907 26 C 4.687709 8.734152 12.415697 6.486356 7.792304 27 C 4.985254 8.162599 11.110694 5.013456 7.062876 28 C 6.062621 10.025127 13.530507 7.443749 8.886003 29 C 6.297770 9.529673 12.338188 6.196078 8.251320 30 C 6.763654 10.391966 13.503878 7.326108 9.099925 31 C 8.182347 11.784569 14.765715 8.563966 10.370423 32 H 2.792845 2.384664 6.102702 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338707 3.878970 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993183 5.760223 4.855195 2.130671 43 H 2.443860 6.819031 11.099271 6.059638 6.589886 44 H 7.884372 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662803 12.625252 6.917483 7.887811 46 H 4.928049 7.580806 10.212501 4.182409 6.530085 47 H 6.755821 10.860545 14.509652 8.450483 9.722042 48 H 7.127429 10.038850 12.483707 6.421639 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151692 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680552 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484110 3.630270 4.466477 12.256876 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819292 4.602646 4.890932 13.600077 3.841631 21 C 6.177427 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444845 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807085 27 C 2.837544 6.984253 9.107204 4.835921 5.722693 28 C 4.879112 8.940682 10.899380 3.515398 7.935417 29 C 4.222036 8.044968 10.217631 3.514480 7.023153 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752223 5.346030 7.080578 9.273050 2.816441 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848570 2.036439 4.123123 9.902048 1.933723 39 H 5.242480 3.558758 4.831006 11.546990 2.716234 40 H 7.614925 5.836484 5.196889 15.126219 4.719978 41 H 7.550323 5.200332 5.515135 13.995549 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264599 8.658627 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244679 9.945070 5.638848 7.038271 46 H 2.461208 6.384405 8.546422 5.654465 5.008883 47 H 5.844826 9.812648 11.704493 3.497562 8.886341 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132301 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411079 6.556639 5.516104 30 C 7.549432 8.155161 9.488343 7.656319 6.313021 31 C 8.920861 9.493145 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708907 6.203339 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752515 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333401 4.472186 3.733568 47 H 8.292700 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126868 6.925434 4.114314 4.741017 22 C 6.649691 7.239832 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147637 25 C 4.567563 4.128006 7.414802 5.156950 4.759501 26 C 9.124060 9.107342 2.503343 10.490291 10.477608 27 C 8.196842 7.623732 2.482315 9.483276 8.981920 28 C 10.336199 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793261 10.149288 30 C 10.525038 9.993442 4.270586 11.838559 11.359677 31 C 11.874155 11.218449 5.693911 13.172233 12.572929 32 H 2.772186 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237008 5.201400 35 H 4.537547 3.777306 4.084654 5.553788 4.932704 36 H 3.347196 2.967315 5.334159 4.130793 3.813586 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935052 5.020590 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620370 7.162573 3.951296 5.120878 43 H 7.562883 8.271686 2.221480 8.916126 9.540056 44 H 5.448910 4.657663 8.147962 5.913763 5.172895 45 H 9.206975 9.459182 2.733606 10.582727 10.810304 46 H 7.470491 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131648 4.647485 12.615483 12.512229 48 H 9.895995 8.927108 4.628948 11.105777 10.232508 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242292 0.000000 26 C 8.987826 3.009792 11.079723 1.404609 9.261132 27 C 8.383475 3.777860 9.803428 1.404076 8.288678 28 C 10.113503 4.392486 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045007 2.426765 9.313703 30 C 10.390704 5.209824 12.190144 2.806816 10.223977 31 C 11.664534 6.608725 13.464013 4.230153 11.363387 32 H 4.769426 4.220665 4.865482 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586816 5.063216 5.681224 3.226182 39 H 4.610774 7.203546 3.373311 7.386084 4.187152 40 H 4.582140 8.530582 2.162913 10.014828 5.867917 41 H 5.564914 9.384275 2.144976 9.807311 5.253716 42 H 1.081380 6.874144 4.810134 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506044 5.764048 8.849785 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474312 46 H 7.865908 4.051424 8.926235 2.148217 7.687788 47 H 10.908157 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226524 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238249 6.895623 6.475927 7.220500 34 H 6.981252 6.634799 8.246194 7.954537 8.686312 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620108 7.638410 38 H 6.928005 5.496706 7.831924 6.593302 7.692801 39 H 8.741981 7.057261 9.649946 8.147041 9.392509 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164348 9.507795 12.112840 10.597620 11.862486 42 H 9.276993 8.868903 10.477783 10.117385 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765274 10.700646 9.688529 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312316 4.500840 4.652592 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012945 5.811267 6.567304 6.204105 5.484942 42 H 12.187949 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190724 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829690 5.821926 6.887716 6.744693 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721001 9.032525 8.214597 48 H 2.673212 8.049073 7.047595 8.556579 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268853 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370029 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819068 7.355564 9.204814 11.167891 46 H 5.409834 4.671598 4.716083 6.090207 9.581978 47 H 9.745261 8.545932 8.813005 10.686228 13.296655 48 H 7.740745 6.969864 6.781616 8.171285 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423627 7.523211 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571458 9.171473 2.215261 10.154324 0.000000 46 H 8.520652 8.399926 4.799604 8.141208 4.297877 47 H 13.147740 11.232126 4.669340 11.549316 2.454356 48 H 10.575808 10.630542 6.335601 9.838778 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679745473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004127 -0.000002000 2 9 -0.000000161 -0.000003021 -0.000001937 3 9 0.000000318 0.000001954 -0.000002367 4 8 0.000000138 0.000001821 0.000000698 5 7 -0.000000169 -0.000001556 0.000002953 6 7 0.000000024 -0.000000250 -0.000001210 7 7 -0.000000188 0.000000248 0.000004305 8 7 -0.000000366 -0.000001600 0.000005038 9 7 0.000000078 0.000003271 0.000002410 10 6 0.000000054 0.000000052 -0.000000282 11 6 0.000000042 -0.000000500 -0.000002344 12 6 -0.000000215 -0.000001884 0.000001302 13 6 0.000000141 0.000000573 -0.000000861 14 6 0.000000283 0.000001463 -0.000003779 15 6 0.000000023 -0.000001333 -0.000001873 16 6 -0.000000072 -0.000000992 -0.000001676 17 6 0.000000184 0.000002600 -0.000000649 18 6 -0.000000199 -0.000001517 -0.000000906 19 6 -0.000000007 -0.000000565 -0.000002259 20 6 0.000000310 0.000003088 -0.000001025 21 6 -0.000000476 -0.000002569 0.000003541 22 6 -0.000000264 -0.000003643 -0.000001198 23 6 0.000000211 0.000001508 -0.000001919 24 6 -0.000000055 -0.000000506 -0.000000166 25 6 -0.000000151 -0.000000045 0.000005551 26 6 -0.000000127 -0.000001709 0.000000250 27 6 0.000000141 0.000001724 0.000000057 28 6 -0.000000089 -0.000000753 0.000000944 29 6 0.000000152 0.000002700 0.000000702 30 6 -0.000000077 0.000001435 0.000001218 31 6 0.000000478 0.000002571 0.000001656 32 1 -0.000000042 -0.000001740 -0.000003161 33 1 -0.000000250 -0.000001972 0.000001956 34 1 -0.000000328 -0.000003384 0.000000544 35 1 0.000000362 0.000002730 -0.000002971 36 1 0.000000347 0.000002087 -0.000004174 37 1 0.000000305 0.000001057 -0.000005262 38 1 0.000000075 0.000001918 0.000002169 39 1 0.000000339 0.000003821 0.000000078 40 1 -0.000000037 -0.000001809 -0.000002847 41 1 0.000000458 0.000004694 -0.000000825 42 1 -0.000000474 -0.000004039 0.000002668 43 1 -0.000000388 -0.000004952 -0.000001063 44 1 -0.000000167 0.000001195 0.000006764 45 1 -0.000000307 -0.000003442 0.000000035 46 1 0.000000244 0.000002668 -0.000000202 47 1 -0.000000183 -0.000001702 0.000001170 48 1 0.000000368 0.000004435 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000026 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 Trust test= 0.00D+00 RLast= 6.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.61642736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 -0.00000 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-0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.783590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590384 2 9 0 -3.561667 -1.047584 1.718910 3 9 0 -6.947795 -0.992665 -1.521987 4 8 0 -0.807759 0.398527 -1.194511 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030859 2.790811 -0.214906 8 7 0 -3.938695 3.410094 0.846402 9 7 0 8.794533 0.586770 -1.735849 10 6 0 -1.523914 -0.145691 -0.105717 11 6 0 -0.842178 -1.500840 0.250648 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970276 15 6 0 0.517466 -1.308913 0.858057 16 6 0 -3.939335 -0.824393 0.434777 17 6 0 -3.439292 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121276 20 6 0 -4.765942 -0.361745 -2.155279 21 6 0 -3.400448 2.371652 1.469799 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068672 3.618147 -0.172208 26 6 0 5.138370 -0.425969 1.262437 27 6 0 4.132247 -0.415480 -0.932903 28 6 0 6.369736 -0.127338 0.707189 29 6 0 5.359250 -0.116856 -1.500658 30 6 0 6.491202 0.029708 -0.683635 31 6 0 7.755720 0.335795 -1.260866 32 1 0 -1.480742 -1.969850 1.007720 33 1 0 -0.388573 1.150084 1.200265 34 1 0 -1.755650 0.368899 2.023099 35 1 0 -0.120343 -1.965573 -1.733709 36 1 0 -1.752281 -2.572957 -1.399081 37 1 0 -0.343100 -3.381673 -0.694402 38 1 0 -1.067923 1.334589 -1.263357 39 1 0 -2.718019 0.172072 -2.524615 40 1 0 -5.975990 -1.370748 0.872261 41 1 0 -5.105988 -0.185765 -3.169057 42 1 0 -3.784173 1.870329 2.347759 43 1 0 3.092614 -1.056654 3.208757 44 1 0 -3.189259 4.403716 -0.904967 45 1 0 5.064153 -0.542788 2.339071 46 1 0 3.254116 -0.529249 -1.559048 47 1 0 7.242935 -0.013668 1.340668 48 1 0 5.451392 0.004622 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899499 3.419838 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123537 4.945224 7 N 5.805430 4.562487 6.340301 2.859829 1.361122 8 N 6.986776 4.557884 5.835087 4.799752 2.196674 9 N 9.349131 12.933760 15.822808 9.619381 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378012 2.386894 3.823055 12 C 3.503006 2.910186 6.372333 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735891 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620148 18 C 2.543036 6.291712 9.970759 4.342599 5.732922 19 C 6.533214 2.340368 2.347532 4.869818 4.340263 20 C 7.367369 4.114607 2.357881 4.143465 4.581701 21 C 5.764663 3.432087 5.731761 4.208777 1.345629 22 C 1.710343 6.015024 10.141190 5.030173 5.800984 23 C 7.481187 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174378 6.776871 25 C 6.931856 5.058499 6.174876 4.064823 2.089907 26 C 4.687709 8.734153 12.415698 6.486358 7.792308 27 C 4.985254 8.162597 11.110693 5.013452 7.062870 28 C 6.062621 10.025128 13.530508 7.443751 8.886007 29 C 6.297770 9.529671 12.338187 6.196075 8.251314 30 C 6.763655 10.391966 13.503878 7.326107 9.099923 31 C 8.182347 11.784568 14.765715 8.563965 10.370422 32 H 2.792845 2.384662 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544701 2.078344 34 H 3.160732 2.315308 6.432718 3.354458 2.058554 35 H 4.442599 4.960443 6.899673 2.520366 5.199144 36 H 4.846318 3.914397 5.431924 3.124690 5.125770 37 H 3.964987 4.650938 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528263 39 H 6.397224 4.495199 4.500321 2.338708 3.878968 40 H 6.954294 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198065 2.599265 4.766026 5.400987 42 H 5.638286 2.993188 5.760223 4.855195 2.130671 43 H 2.443860 6.819031 11.099272 6.059639 6.589888 44 H 7.884373 6.061360 6.605167 4.668716 3.130922 45 H 4.404922 8.662805 12.625255 6.917487 7.887819 46 H 4.928049 7.580803 10.212498 4.182402 6.530075 47 H 6.755821 10.860547 14.509654 8.450486 9.722047 48 H 7.127429 10.038847 12.483705 6.421634 8.673998 6 7 8 9 10 6 N 0.000000 7 N 5.282513 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151689 13.295648 0.000000 10 C 3.259664 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328954 4.134774 11.886604 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944991 6.490495 8.878727 2.539523 16 C 5.548920 4.139332 4.254446 12.994398 2.566520 17 C 5.484111 3.630268 4.466476 12.256876 2.548566 18 C 1.377986 6.117524 7.906388 6.863403 4.428453 19 C 6.873154 5.025508 4.697246 14.280863 3.858740 20 C 6.819292 4.602645 4.890930 13.600076 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937070 7.764894 4.747996 23 C 7.395713 5.194962 4.979746 14.531264 4.325160 24 C 2.452716 6.938482 8.890800 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343819 4.069051 26 C 3.742678 7.995502 9.863142 4.835585 6.807087 27 C 2.837544 6.984246 9.107197 4.835921 5.722690 28 C 4.879112 8.940684 10.899383 3.515399 7.935418 29 C 4.222036 8.044960 10.217624 3.514481 7.023150 30 C 5.079138 8.970446 11.070265 2.592838 8.037838 31 C 6.469270 10.143877 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718786 4.223296 9.657511 2.161856 34 H 4.067219 3.309088 3.924177 11.201943 2.202354 35 H 2.752223 5.346029 7.080578 9.273050 2.816441 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848569 2.036437 4.123122 9.902046 1.933723 39 H 5.242481 3.558755 4.831003 11.546990 2.716234 40 H 7.614924 5.836486 5.196893 15.126218 4.719978 41 H 7.550323 5.200330 5.515133 13.995549 4.713482 42 H 6.480820 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658629 7.724108 5.755686 44 H 7.321809 2.102270 2.148542 12.604392 4.910119 45 H 4.100917 8.244687 9.945079 5.638848 7.038274 46 H 2.461207 6.384393 8.546411 5.654465 5.008878 47 H 5.844826 9.812653 11.704499 3.497562 8.886344 48 H 4.853919 8.325629 10.558206 3.495619 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502999 17 C 3.561829 3.647653 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741513 4.805278 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406134 5.982988 5.410253 22 C 3.907405 4.485448 6.150403 4.791935 2.435323 23 C 5.077869 5.074037 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504863 6.180434 26 C 6.160035 6.687954 8.310175 6.611822 4.721850 27 C 5.227209 6.046804 7.132299 5.283693 4.131877 28 C 7.355722 7.865979 9.434869 7.672176 5.972264 29 C 6.590918 7.326700 8.411077 6.556641 5.516104 30 C 7.549432 8.155160 9.488342 7.656319 6.313021 31 C 8.920861 9.493145 10.793831 8.952484 7.719276 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893958 4.204463 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741919 39 H 3.744263 3.893807 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621733 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708907 6.203340 5.552557 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752521 8.532478 6.954342 4.842800 46 H 4.582425 5.548933 6.333397 4.472190 3.733567 47 H 8.292701 8.715867 10.397189 8.668039 6.866040 48 H 7.061069 7.838651 8.701077 6.855000 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126867 6.925435 4.114316 4.741016 22 C 6.649692 7.239833 1.376705 8.011070 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386595 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567565 4.128004 7.414802 5.156953 4.759500 26 C 9.124061 9.107343 2.503343 10.490292 10.477610 27 C 8.196840 7.623730 2.482315 9.483275 8.981918 28 C 10.336200 10.121193 3.772431 11.691629 11.500086 29 C 9.524190 8.803316 3.759334 10.793260 10.149286 30 C 10.525038 9.993442 4.270586 11.838558 11.359677 31 C 11.874154 11.218449 5.693912 13.172233 12.572929 32 H 2.772186 3.861451 4.307438 4.003973 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727619 4.237007 5.201398 35 H 4.537546 3.777307 4.084654 5.553787 4.932705 36 H 3.347195 2.967317 5.334159 4.130792 3.813587 37 H 4.554957 4.597897 4.284786 5.519392 5.551186 38 H 3.973646 2.853029 4.935052 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620369 7.162575 3.951298 5.120877 43 H 7.562883 8.271687 2.221480 8.916126 9.540057 44 H 5.448912 4.657661 8.147961 5.913765 5.172894 45 H 9.206977 9.459186 2.733606 10.582729 10.810307 46 H 7.470487 6.707299 2.674824 8.704692 8.043934 47 H 11.248159 11.131650 4.647485 12.615485 12.512231 48 H 9.895993 8.927105 4.628948 11.105774 10.232505 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712755 8.830939 0.000000 24 C 8.029088 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218761 8.242291 0.000000 26 C 8.987831 3.009792 11.079724 1.404609 9.261136 27 C 8.383470 3.777861 9.803426 1.404076 8.288670 28 C 10.113506 4.392486 12.197026 2.426405 10.192426 29 C 9.578549 4.954244 11.045006 2.426765 9.313695 30 C 10.390703 5.209824 12.190144 2.806816 10.223974 31 C 11.664532 6.608725 13.464013 4.230154 11.363383 32 H 4.769427 4.220665 4.865482 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773156 3.893322 34 H 2.650004 4.435860 5.188560 6.038417 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504527 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739828 5.586816 5.063217 5.681223 3.226181 39 H 4.610771 7.203547 3.373311 7.386084 4.187149 40 H 4.582143 8.530582 2.162913 10.014828 5.867921 41 H 5.564911 9.384276 2.144976 9.807312 5.253714 42 H 1.081380 6.874146 4.810134 8.374910 3.149133 43 H 7.545668 1.080707 9.799141 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849783 1.081015 45 H 8.994390 2.702508 11.292809 2.164357 9.474321 46 H 7.865899 4.051424 8.926232 2.148217 7.687774 47 H 10.908163 5.048811 13.172239 3.409708 11.036672 48 H 10.015828 5.899598 11.226522 3.410439 9.561464 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747600 5.238244 6.895626 6.475923 7.220500 34 H 6.981257 6.634797 8.246197 7.954535 8.686313 35 H 6.245105 4.596585 7.173438 5.787746 6.985436 36 H 7.692484 6.284878 8.739827 7.524401 8.674141 37 H 6.527781 5.374376 7.590607 6.620111 7.638410 38 H 6.928007 5.496700 7.831925 6.593297 7.692800 39 H 8.741983 7.057259 9.649948 8.147039 9.392509 40 H 11.161266 10.312498 12.409282 11.648633 12.641715 41 H 11.164350 9.507794 12.112842 10.597618 11.862486 42 H 9.276998 8.868899 10.477786 10.117381 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867771 8.765265 10.700648 9.688520 10.625076 45 H 1.085493 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311177 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288061 4.715676 0.000000 36 H 9.943944 2.496029 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312317 4.500840 4.652591 3.455862 40 H 14.000799 4.537018 6.138519 4.707661 6.436887 41 H 13.012945 5.811268 6.567303 6.204104 5.484943 42 H 12.187949 4.674235 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190727 5.964662 44 H 11.681917 6.870207 4.781418 5.187345 7.118490 45 H 4.579955 6.829689 5.821934 6.887723 6.744691 46 H 4.593653 5.575169 4.868587 6.223842 3.671581 47 H 2.674519 8.946510 7.721007 9.032530 8.214596 48 H 2.673212 8.049074 7.047588 8.556575 5.969368 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120042 4.649627 2.380133 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480943 6.246827 4.716899 2.499150 4.300388 42 H 6.157124 6.977052 4.550295 5.268851 4.181595 43 H 6.855972 5.696007 6.559567 8.254985 9.370029 44 H 7.140239 8.291999 3.748073 4.555451 6.653484 45 H 8.034870 6.819063 7.355569 9.204818 11.167892 46 H 5.409837 4.671606 4.716073 6.090203 9.581975 47 H 9.745260 8.545928 8.813008 10.686231 13.296656 48 H 7.740747 6.969870 6.781608 8.171281 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034068 0.000000 43 H 10.423628 7.523213 0.000000 44 H 5.464732 4.165596 9.284410 0.000000 45 H 11.571461 9.171482 2.215260 10.154333 0.000000 46 H 8.520649 8.399918 4.799604 8.141194 4.297877 47 H 13.147743 11.232132 4.669340 11.549321 2.454357 48 H 10.575805 10.630535 6.335602 9.838764 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679134133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2544 2031. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 -0.000004104 -0.000002103 2 9 -0.000000223 -0.000002968 -0.000002108 3 9 0.000000178 0.000001935 -0.000002414 4 8 0.000000128 0.000001821 0.000000713 5 7 -0.000000438 -0.000001581 0.000003239 6 7 0.000000055 -0.000000228 -0.000001234 7 7 -0.000000066 0.000000067 0.000004391 8 7 -0.000000315 -0.000001737 0.000005134 9 7 0.000000380 0.000003356 0.000002271 10 6 -0.000000058 0.000000003 -0.000000259 11 6 0.000000054 -0.000000463 -0.000002320 12 6 -0.000000220 -0.000001840 0.000001300 13 6 -0.000000016 0.000000510 -0.000000847 14 6 0.000000279 0.000001471 -0.000003767 15 6 -0.000000187 -0.000001423 -0.000001773 16 6 0.000000082 -0.000000965 -0.000001709 17 6 0.000000376 0.000002589 -0.000000420 18 6 0.000000095 -0.000001472 -0.000000830 19 6 0.000000122 -0.000000565 -0.000002147 20 6 0.000000325 0.000003121 -0.000001147 21 6 -0.000000214 -0.000002597 0.000003368 22 6 -0.000000272 -0.000003646 -0.000001283 23 6 0.000000208 0.000001486 -0.000001829 24 6 0.000000019 -0.000000486 -0.000000184 25 6 -0.000000366 0.000000199 0.000005485 26 6 -0.000000294 -0.000001736 0.000000125 27 6 0.000000165 0.000001716 0.000000257 28 6 -0.000000130 -0.000000756 0.000000891 29 6 0.000000202 0.000002710 0.000000739 30 6 0.000000244 0.000001521 0.000001058 31 6 -0.000000241 0.000002375 0.000001986 32 1 0.000000004 -0.000001722 -0.000003196 33 1 -0.000000255 -0.000001969 0.000001964 34 1 -0.000000303 -0.000003348 0.000000473 35 1 0.000000360 0.000002721 -0.000002979 36 1 0.000000365 0.000002088 -0.000004171 37 1 0.000000309 0.000001049 -0.000005269 38 1 0.000000088 0.000001911 0.000002140 39 1 0.000000325 0.000003821 0.000000055 40 1 -0.000000058 -0.000001810 -0.000002859 41 1 0.000000434 0.000004697 -0.000000861 42 1 -0.000000426 -0.000003988 0.000002552 43 1 -0.000000412 -0.000004952 -0.000001086 44 1 -0.000000161 0.000001226 0.000006733 45 1 -0.000000284 -0.000003425 0.000000002 46 1 0.000000260 0.000002666 -0.000000222 47 1 -0.000000197 -0.000001701 0.000001176 48 1 0.000000356 0.000004425 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000040 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.89895705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.243716D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992664 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271854 -1.035238 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172202 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403717 -0.904960 45 1 0 5.064148 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013653 1.340672 48 1 0 5.451398 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058493 6.174874 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792302 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886002 29 C 6.297770 9.529673 12.338190 6.196080 8.251321 30 C 6.763654 10.391966 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061354 6.605165 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917483 7.887808 46 H 4.928049 7.580807 10.212503 4.182412 6.530087 47 H 6.755821 10.860544 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483710 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697242 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722694 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614925 5.836482 5.196887 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244678 9.945067 5.638848 7.038270 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812647 11.704491 3.497562 8.886341 48 H 4.853919 8.325644 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687948 8.310173 6.611824 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748683 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752512 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147638 25 C 4.567561 4.128007 7.414803 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913761 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895997 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113501 4.392485 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295419 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386085 4.187154 40 H 4.582139 8.530580 2.162912 10.014828 5.867915 41 H 5.564915 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994378 2.702508 11.292806 2.164357 9.474310 46 H 7.865910 4.051424 8.926237 2.148217 7.687791 47 H 10.908154 5.048811 13.172237 3.409707 11.036666 48 H 10.015838 5.899597 11.226527 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238248 6.895621 6.475926 7.220499 34 H 6.981249 6.634798 8.246190 7.954535 8.686310 35 H 6.245106 4.596584 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620107 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164349 9.507797 12.112842 10.597622 11.862488 42 H 9.276990 8.868902 10.477779 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765277 10.700647 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811265 6.567304 6.204106 5.484942 42 H 12.187947 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575169 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.720999 9.032522 8.214598 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254984 9.370027 44 H 7.140239 8.292000 3.748075 4.555456 6.653478 45 H 8.034873 6.819069 7.355564 9.204815 11.167889 46 H 5.409834 4.671598 4.716087 6.090210 9.581979 47 H 9.745262 8.545933 8.813006 10.686229 13.296654 48 H 7.740745 6.969864 6.781620 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171469 2.215261 10.154323 0.000000 46 H 8.520655 8.399926 4.799604 8.141213 4.297877 47 H 13.147742 11.232122 4.669340 11.549316 2.454356 48 H 10.575812 10.630542 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679999062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3343 2804. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000004119 -0.000002063 2 9 -0.000000202 -0.000003001 -0.000002091 3 9 0.000000208 0.000001941 -0.000002405 4 8 0.000000160 0.000001847 0.000000682 5 7 -0.000000472 -0.000001623 0.000003301 6 7 0.000000022 -0.000000252 -0.000001249 7 7 0.000000029 0.000000130 0.000004213 8 7 -0.000000247 -0.000001790 0.000005150 9 7 0.000000271 0.000003314 0.000002322 10 6 -0.000000045 0.000000028 -0.000000271 11 6 0.000000076 -0.000000490 -0.000002308 12 6 -0.000000203 -0.000001853 0.000001277 13 6 -0.000000018 0.000000534 -0.000000840 14 6 0.000000271 0.000001465 -0.000003779 15 6 -0.000000097 -0.000001368 -0.000001800 16 6 0.000000054 -0.000000959 -0.000001670 17 6 0.000000342 0.000002590 -0.000000471 18 6 0.000000004 -0.000001473 -0.000000849 19 6 0.000000108 -0.000000565 -0.000002158 20 6 0.000000322 0.000003117 -0.000001144 21 6 -0.000000333 -0.000002532 0.000003351 22 6 -0.000000270 -0.000003649 -0.000001253 23 6 0.000000209 0.000001486 -0.000001854 24 6 -0.000000013 -0.000000500 -0.000000161 25 6 -0.000000406 0.000000179 0.000005550 26 6 -0.000000258 -0.000001720 0.000000184 27 6 0.000000131 0.000001704 0.000000157 28 6 -0.000000128 -0.000000756 0.000000958 29 6 0.000000170 0.000002691 0.000000728 30 6 0.000000169 0.000001496 0.000001074 31 6 0.000000036 0.000002471 0.000001861 32 1 -0.000000017 -0.000001732 -0.000003177 33 1 -0.000000252 -0.000001976 0.000001951 34 1 -0.000000307 -0.000003361 0.000000513 35 1 0.000000361 0.000002724 -0.000002973 36 1 0.000000369 0.000002088 -0.000004170 37 1 0.000000305 0.000001056 -0.000005266 38 1 0.000000085 0.000001914 0.000002156 39 1 0.000000323 0.000003824 0.000000058 40 1 -0.000000058 -0.000001810 -0.000002858 41 1 0.000000435 0.000004695 -0.000000852 42 1 -0.000000438 -0.000003981 0.000002580 43 1 -0.000000391 -0.000004953 -0.000001069 44 1 -0.000000144 0.000001201 0.000006741 45 1 -0.000000291 -0.000003440 0.000000016 46 1 0.000000253 0.000002676 -0.000000217 47 1 -0.000000179 -0.000001704 0.000001180 48 1 0.000000355 0.000004435 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000028 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.27896234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 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-0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.854512D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521982 4 8 0 -0.807761 0.398528 -1.194514 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023177 0.196056 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794535 0.586767 -1.735844 10 6 0 -1.523915 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469803 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660449 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132250 -0.415487 -0.932904 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116864 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755722 0.335793 -1.260862 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200260 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381672 -0.694408 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975989 -1.370746 0.872265 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784169 1.870327 2.347762 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189263 4.403716 -0.904962 45 1 0 5.064148 -0.542774 2.339073 46 1 0 3.254121 -0.529261 -1.559050 47 1 0 7.242932 -0.013656 1.340673 48 1 0 5.451398 0.004608 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261837 6.304181 0.000000 5 N 4.899497 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822812 9.619385 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800982 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058495 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110697 5.013458 7.062875 28 C 6.062620 10.025124 13.530508 7.443752 8.886003 29 C 6.297770 9.529671 12.338192 6.196081 8.251319 30 C 6.763654 10.391964 13.503881 7.326111 9.099924 31 C 8.182347 11.784566 14.765718 8.563969 10.370423 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993184 5.760225 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589886 44 H 7.884373 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917485 7.887810 46 H 4.928049 7.580805 10.212504 4.182411 6.530085 47 H 6.755821 10.860542 14.509653 8.450486 9.722041 48 H 7.127429 10.038849 12.483711 6.421641 8.674006 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539524 16 C 5.548920 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280865 3.858739 20 C 6.819293 4.602645 4.890933 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831007 11.546995 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550325 5.200332 5.515137 13.995555 4.713482 42 H 6.480817 3.238618 2.156113 13.287105 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384406 8.546422 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325641 10.558217 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132303 5.283692 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516105 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920861 9.493143 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893959 4.204462 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582426 5.548938 6.333403 4.472187 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126869 6.925432 4.114315 4.741018 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567562 4.128006 7.414803 5.156950 4.759502 26 C 9.124058 9.107343 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803321 3.759334 10.793262 10.149292 30 C 10.525038 9.993445 4.270586 11.838559 11.359681 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162570 3.951297 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657663 8.147963 5.913763 5.172895 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248156 11.131650 4.647484 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105779 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803430 1.404076 8.288679 28 C 10.113501 4.392485 12.197026 2.426404 10.192425 29 C 9.578553 4.954243 11.045010 2.426765 9.313704 30 C 10.390703 5.209824 12.190146 2.806816 10.223979 31 C 11.664532 6.608725 13.464016 4.230153 11.363388 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504529 36 H 5.949462 5.809682 4.298325 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610774 7.203547 3.373312 7.386087 4.187152 40 H 4.582141 8.530579 2.162912 10.014827 5.867917 41 H 5.564915 9.384276 2.144977 9.807315 5.253717 42 H 1.081380 6.874140 4.810136 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474313 46 H 7.865907 4.051424 8.926238 2.148217 7.687788 47 H 10.908155 5.048811 13.172238 3.409707 11.036668 48 H 10.015836 5.899597 11.226528 3.410439 9.561478 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238246 6.895621 6.475924 7.220498 34 H 6.981248 6.634796 8.246190 7.954533 8.686308 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928007 5.496708 7.831927 6.593304 7.692804 39 H 8.741984 7.057265 9.649950 8.147045 9.392514 40 H 11.161263 10.312500 12.409279 11.648635 12.641716 41 H 11.164351 9.507799 12.112844 10.597625 11.862490 42 H 9.276989 8.868901 10.477779 10.117383 10.870166 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765276 10.700648 9.688531 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550980 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567304 6.204106 5.484945 42 H 12.187946 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585018 5.190721 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887712 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032521 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181594 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819067 7.355566 9.204817 11.167887 46 H 5.409835 4.671600 4.716085 6.090211 9.581979 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969865 6.781619 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523207 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171469 2.215260 10.154326 0.000000 46 H 8.520656 8.399924 4.799604 8.141210 4.297877 47 H 13.147744 11.232122 4.669340 11.549318 2.454356 48 H 10.575814 10.630540 6.335601 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680168111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 -0.000004111 -0.000002046 2 9 -0.000000199 -0.000002991 -0.000002029 3 9 0.000000248 0.000001945 -0.000002389 4 8 0.000000142 0.000001802 0.000000689 5 7 -0.000000300 -0.000001651 0.000003185 6 7 -0.000000002 -0.000000239 -0.000001234 7 7 -0.000000102 0.000000187 0.000004285 8 7 -0.000000268 -0.000001655 0.000005012 9 7 0.000000188 0.000003310 0.000002358 10 6 -0.000000010 0.000000025 -0.000000249 11 6 0.000000060 -0.000000478 -0.000002322 12 6 -0.000000214 -0.000001866 0.000001291 13 6 0.000000066 0.000000549 -0.000000883 14 6 0.000000282 0.000001468 -0.000003773 15 6 -0.000000035 -0.000001377 -0.000001843 16 6 0.000000005 -0.000000989 -0.000001657 17 6 0.000000284 0.000002597 -0.000000532 18 6 -0.000000088 -0.000001508 -0.000000863 19 6 0.000000052 -0.000000566 -0.000002209 20 6 0.000000319 0.000003105 -0.000001092 21 6 -0.000000349 -0.000002550 0.000003418 22 6 -0.000000276 -0.000003652 -0.000001214 23 6 0.000000221 0.000001499 -0.000001873 24 6 -0.000000041 -0.000000502 -0.000000190 25 6 -0.000000377 0.000000121 0.000005585 26 6 -0.000000156 -0.000001718 0.000000219 27 6 0.000000143 0.000001729 0.000000105 28 6 -0.000000106 -0.000000760 0.000000900 29 6 0.000000181 0.000002713 0.000000744 30 6 0.000000115 0.000001488 0.000001136 31 6 0.000000156 0.000002473 0.000001807 32 1 -0.000000019 -0.000001734 -0.000003180 33 1 -0.000000247 -0.000001967 0.000001958 34 1 -0.000000311 -0.000003366 0.000000511 35 1 0.000000363 0.000002726 -0.000002974 36 1 0.000000353 0.000002087 -0.000004175 37 1 0.000000306 0.000001054 -0.000005267 38 1 0.000000076 0.000001927 0.000002157 39 1 0.000000332 0.000003822 0.000000064 40 1 -0.000000052 -0.000001809 -0.000002857 41 1 0.000000444 0.000004693 -0.000000839 42 1 -0.000000461 -0.000004029 0.000002633 43 1 -0.000000393 -0.000004951 -0.000001065 44 1 -0.000000148 0.000001192 0.000006755 45 1 -0.000000301 -0.000003430 0.000000028 46 1 0.000000247 0.000002661 -0.000000209 47 1 -0.000000199 -0.000001697 0.000001171 48 1 0.000000358 0.000004424 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 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 0.000000013 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 Trust test= 0.00D+00 RLast= 4.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.10125531D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 0.00000 0.00000 -0.00000 -0.00000 1.04833 D12 3.10297 -0.00000 0.00000 -0.00000 -0.00000 3.10296 D13 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 D14 -2.28177 0.00000 0.00000 -0.00000 -0.00000 -2.28177 D15 -0.22713 -0.00000 0.00000 -0.00000 -0.00000 -0.22713 D16 -0.02262 -0.00000 0.00000 -0.00000 -0.00000 -0.02262 D17 3.12914 0.00000 0.00000 -0.00000 -0.00000 3.12914 D18 -2.99080 -0.00000 0.00000 0.00000 0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 -0.00000 -0.00000 0.16096 D20 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D21 3.13037 -0.00000 0.00000 -0.00000 -0.00000 3.13037 D22 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D23 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D25 3.12841 -0.00000 0.00000 -0.00000 -0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00000 0.00000 0.01823 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 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0.00000 1.25048 D48 -3.05532 -0.00000 0.00000 0.00000 0.00000 -3.05532 D49 0.07511 -0.00000 0.00000 0.00000 0.00000 0.07511 D50 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D51 -1.97931 0.00000 0.00000 0.00000 0.00000 -1.97931 D52 -0.95019 0.00000 0.00000 0.00000 0.00000 -0.95019 D53 2.18023 0.00000 0.00000 0.00000 0.00000 2.18023 D54 1.11698 -0.00000 0.00000 0.00000 0.00000 1.11698 D55 -0.98176 0.00000 0.00000 0.00000 0.00000 -0.98176 D56 -3.07463 -0.00000 0.00000 0.00000 0.00000 -3.07463 D57 -1.06844 0.00000 0.00000 0.00000 0.00000 -1.06844 D58 3.11600 0.00000 0.00000 0.00000 0.00000 3.11600 D59 1.02313 0.00000 0.00000 0.00000 0.00000 1.02313 D60 -3.13247 -0.00000 0.00000 0.00000 0.00000 -3.13247 D61 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D62 -1.04090 -0.00000 0.00000 0.00000 0.00000 -1.04090 D63 1.78015 -0.00000 0.00000 -0.00000 -0.00000 1.78015 D64 -1.35703 0.00000 0.00000 -0.00000 -0.00000 -1.35703 D65 -2.32873 -0.00000 0.00000 -0.00000 -0.00000 -2.32873 D66 0.81728 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0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D92 3.12885 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.627347D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047579 1.718910 3 9 0 -6.947797 -0.992664 -1.521984 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257175 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938696 3.410091 0.846411 9 7 0 8.794536 0.586766 -1.735845 10 6 0 -1.523914 -0.145690 -0.105720 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970282 15 6 0 0.517466 -1.308914 0.858053 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121278 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371649 1.469805 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172201 26 6 0 5.138367 -0.425957 1.262439 27 6 0 4.132251 -0.415493 -0.932905 28 6 0 6.369733 -0.127326 0.707192 29 6 0 5.359255 -0.116871 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260862 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150085 1.200260 34 1 0 -1.755644 0.368897 2.023098 35 1 0 -0.120341 -1.965570 -1.733714 36 1 0 -1.752280 -2.572953 -1.399088 37 1 0 -0.343100 -3.381671 -0.694410 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872264 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784169 1.870324 2.347764 43 1 0 3.092611 -1.056656 3.208755 44 1 0 -3.189265 4.403717 -0.904958 45 1 0 5.064146 -0.542763 2.339074 46 1 0 3.254123 -0.529272 -1.559051 47 1 0 7.242930 -0.013646 1.340674 48 1 0 5.451401 0.004597 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261837 6.304181 0.000000 5 N 4.899496 3.419832 6.053674 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562481 6.340300 2.859831 1.361122 8 N 6.986772 4.557876 5.835087 4.799754 2.196674 9 N 9.349130 12.933759 15.822811 9.619385 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617748 3.615015 2.755174 3.620151 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340260 20 C 7.367366 4.114607 2.357881 4.143465 4.581703 21 C 5.764657 3.432079 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800981 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931854 5.058492 6.174874 4.064826 2.089908 26 C 4.687708 8.734148 12.415696 6.486356 7.792300 27 C 4.985254 8.162598 11.110697 5.013460 7.062879 28 C 6.062620 10.025124 13.530507 7.443750 8.886000 29 C 6.297770 9.529673 12.338192 6.196082 8.251323 30 C 6.763654 10.391965 13.503881 7.326111 9.099925 31 C 8.182347 11.784567 14.765718 8.563969 10.370424 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160725 2.315308 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199145 36 H 4.846319 3.914403 5.431925 3.124688 5.125770 37 H 3.964988 4.650943 7.072076 3.841344 5.918626 38 H 5.097642 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878972 40 H 6.954290 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638279 2.993180 5.760225 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061352 6.605166 4.668719 3.130922 45 H 4.404922 8.662798 12.625250 6.917482 7.887804 46 H 4.928049 7.580808 10.212505 4.182415 6.530092 47 H 6.755821 10.860541 14.509652 8.450484 9.722037 48 H 7.127429 10.038851 12.483712 6.421644 8.674012 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944993 6.490494 8.878727 2.539524 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484111 3.630270 4.466480 12.256880 2.548566 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025505 4.697242 14.280865 3.858739 20 C 6.819293 4.602646 4.890934 13.600081 3.841631 21 C 6.177426 2.211266 1.325403 12.734975 3.512926 22 C 2.318892 6.444846 7.937066 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531268 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355651 12.343827 4.069052 26 C 3.742677 7.995497 9.863134 4.835585 6.807084 27 C 2.837544 6.984259 9.107208 4.835921 5.722695 28 C 4.879112 8.940681 10.899376 3.515398 7.935416 29 C 4.222036 8.044974 10.217636 3.514480 7.023155 30 C 5.079138 8.970452 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924178 11.201938 2.202354 35 H 2.752223 5.346030 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036440 4.123124 9.902052 1.933723 39 H 5.242482 3.558760 4.831010 11.546995 2.716234 40 H 7.614924 5.836481 5.196886 15.126219 4.719977 41 H 7.550324 5.200333 5.515139 13.995554 4.713481 42 H 6.480817 3.238617 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658625 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244674 9.945062 5.638848 7.038269 46 H 2.461208 6.384415 8.546430 5.654465 5.008887 47 H 5.844826 9.812645 11.704487 3.497562 8.886340 48 H 4.853920 8.325649 10.558224 3.495618 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687945 8.310172 6.611824 4.721850 27 C 5.227209 6.046808 7.132304 5.283691 4.131877 28 C 7.355722 7.865973 9.434867 7.672177 5.972264 29 C 6.590918 7.326704 8.411082 6.556638 5.516105 30 C 7.549432 8.155159 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552553 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752508 8.532473 6.954346 4.842800 46 H 4.582426 5.548943 6.333406 4.472184 3.733568 47 H 8.292700 8.715857 10.397186 8.668042 6.866040 48 H 7.061069 7.838659 8.701085 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925432 4.114313 4.741020 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567561 4.128008 7.414803 5.156948 4.759503 26 C 9.124058 9.107342 2.503343 10.490289 10.477608 27 C 8.196844 7.623735 2.482315 9.483278 8.981924 28 C 10.336197 10.121192 3.772430 11.691627 11.500086 29 C 9.524193 8.803322 3.759334 10.793263 10.149292 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952152 4.199188 4.727613 4.237009 5.201402 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620372 7.162570 3.951296 5.120880 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448908 4.657664 8.147964 5.913761 5.172896 45 H 9.206971 9.459181 2.733605 10.582724 10.810302 46 H 7.470494 6.707308 2.674824 8.704699 8.043943 47 H 11.248155 11.131648 4.647485 12.615481 12.512230 48 H 9.895998 8.927114 4.628948 11.105780 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218760 8.242294 0.000000 26 C 8.987821 3.009791 11.079722 1.404608 9.261130 27 C 8.383478 3.777860 9.803431 1.404076 8.288684 28 C 10.113499 4.392485 12.197025 2.426404 10.192423 29 C 9.578556 4.954243 11.045011 2.426765 9.313709 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664533 6.608725 13.464016 4.230153 11.363390 32 H 4.769425 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773153 3.893321 34 H 2.650004 4.435853 5.188563 6.038411 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295419 7.529870 38 H 3.739830 5.586818 5.063216 5.681227 3.226184 39 H 4.610776 7.203546 3.373312 7.386086 4.187155 40 H 4.582138 8.530579 2.162912 10.014827 5.867914 41 H 5.564917 9.384275 2.144977 9.807314 5.253719 42 H 1.081380 6.874139 4.810136 8.374906 3.149133 43 H 7.545662 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506045 5.764047 8.849788 1.081015 45 H 8.994373 2.702508 11.292805 2.164357 9.474306 46 H 7.865914 4.051424 8.926239 2.148217 7.687798 47 H 10.908151 5.048811 13.172236 3.409707 11.036663 48 H 10.015842 5.899597 11.226529 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747591 5.238249 6.895619 6.475927 7.220498 34 H 6.981245 6.634797 8.246187 7.954534 8.686308 35 H 6.245106 4.596583 7.173439 5.787744 6.985436 36 H 7.692485 6.284876 8.739828 7.524399 8.674141 37 H 6.527785 5.374371 7.590611 6.620106 7.638410 38 H 6.928005 5.496711 7.831925 6.593307 7.692805 39 H 8.741982 7.057266 9.649948 8.147046 9.392513 40 H 11.161263 10.312501 12.409279 11.648637 12.641716 41 H 11.164349 9.507800 12.112842 10.597625 11.862490 42 H 9.276986 8.868904 10.477777 10.117386 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765282 10.700646 9.688537 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562223 3.493755 3.465574 39 H 10.550979 4.312314 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707663 6.436890 41 H 13.012950 5.811265 6.567304 6.204107 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190719 5.964662 44 H 11.681927 6.870206 4.781418 5.187346 7.118493 45 H 4.579954 6.829689 5.821920 6.887707 6.744694 46 H 4.593653 5.575168 4.868599 6.223847 3.671576 47 H 2.674519 8.946510 7.720996 9.032518 8.214598 48 H 2.673212 8.049073 7.047596 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944095 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181591 43 H 6.855972 5.696008 6.559569 8.254985 9.370025 44 H 7.140239 8.292000 3.748075 4.555458 6.653477 45 H 8.034873 6.819071 7.355562 9.204814 11.167887 46 H 5.409833 4.671595 4.716092 6.090213 9.581981 47 H 9.745262 8.545934 8.813005 10.686229 13.296652 48 H 7.740744 6.969862 6.781624 8.171292 12.014957 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571457 9.171463 2.215261 10.154319 0.000000 46 H 8.520658 8.399930 4.799604 8.141220 4.297877 47 H 13.147742 11.232118 4.669340 11.549313 2.454356 48 H 10.575815 10.630545 6.335601 9.838790 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680399699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2238 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3037 1892. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000004122 -0.000001998 2 9 -0.000000155 -0.000003028 -0.000001922 3 9 0.000000336 0.000001957 -0.000002362 4 8 0.000000126 0.000001857 0.000000694 5 7 -0.000000169 -0.000001454 0.000002809 6 7 0.000000059 -0.000000244 -0.000001246 7 7 -0.000000267 0.000000199 0.000004417 8 7 -0.000000513 -0.000001497 0.000005064 9 7 0.000000165 0.000003292 0.000002371 10 6 0.000000060 0.000000081 -0.000000259 11 6 0.000000038 -0.000000504 -0.000002360 12 6 -0.000000247 -0.000001819 0.000001312 13 6 0.000000162 0.000000569 -0.000000883 14 6 0.000000285 0.000001458 -0.000003783 15 6 0.000000003 -0.000001342 -0.000001839 16 6 -0.000000089 -0.000000995 -0.000001664 17 6 0.000000163 0.000002602 -0.000000671 18 6 -0.000000179 -0.000001511 -0.000000852 19 6 -0.000000028 -0.000000567 -0.000002276 20 6 0.000000301 0.000003080 -0.000001005 21 6 -0.000000345 -0.000002740 0.000003608 22 6 -0.000000275 -0.000003649 -0.000001220 23 6 0.000000221 0.000001513 -0.000001938 24 6 -0.000000057 -0.000000504 -0.000000177 25 6 0.000000035 -0.000000112 0.000005460 26 6 -0.000000112 -0.000001705 0.000000256 27 6 0.000000161 0.000001727 0.000000037 28 6 -0.000000087 -0.000000742 0.000000852 29 6 0.000000228 0.000002707 0.000000767 30 6 0.000000055 0.000001469 0.000001145 31 6 0.000000182 0.000002500 0.000001791 32 1 -0.000000046 -0.000001747 -0.000003153 33 1 -0.000000268 -0.000001989 0.000001954 34 1 -0.000000323 -0.000003395 0.000000549 35 1 0.000000364 0.000002733 -0.000002972 36 1 0.000000345 0.000002088 -0.000004174 37 1 0.000000305 0.000001055 -0.000005260 38 1 0.000000090 0.000001894 0.000002165 39 1 0.000000338 0.000003818 0.000000085 40 1 -0.000000035 -0.000001809 -0.000002845 41 1 0.000000462 0.000004693 -0.000000817 42 1 -0.000000506 -0.000004034 0.000002691 43 1 -0.000000398 -0.000004954 -0.000001080 44 1 -0.000000190 0.000001225 0.000006754 45 1 -0.000000313 -0.000003445 0.000000036 46 1 0.000000239 0.000002668 -0.000000199 47 1 -0.000000204 -0.000001707 0.000001177 48 1 0.000000349 0.000004430 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000027 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.43853263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 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D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.354933D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992667 -1.521984 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340671 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058496 6.174876 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061357 6.605167 4.668717 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212502 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483709 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858739 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831007 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120880 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147963 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187151 40 H 4.582142 8.530580 2.162912 10.014827 5.867918 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226526 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928008 5.496706 7.831927 6.593303 7.692803 39 H 8.741984 7.057264 9.649950 8.147044 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276993 8.868901 10.477782 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887715 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268854 4.181595 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409835 4.671601 4.716083 6.090209 9.581978 47 H 9.745261 8.545930 8.813008 10.686232 13.296654 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171473 2.215260 10.154328 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232126 4.669340 11.549320 2.454356 48 H 10.575812 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679586231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3374 467. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3338 2010. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000004108 -0.000002004 2 9 -0.000000197 -0.000002988 -0.000002001 3 9 0.000000237 0.000001943 -0.000002392 4 8 0.000000078 0.000001866 0.000000721 5 7 -0.000000239 -0.000001337 0.000002738 6 7 0.000000161 -0.000000200 -0.000001238 7 7 -0.000000387 -0.000000005 0.000004764 8 7 -0.000000694 -0.000001417 0.000005135 9 7 0.000000212 0.000003317 0.000002349 10 6 -0.000000018 0.000000067 -0.000000238 11 6 -0.000000017 -0.000000471 -0.000002391 12 6 -0.000000320 -0.000001719 0.000001349 13 6 0.000000063 0.000000510 -0.000000913 14 6 0.000000285 0.000001456 -0.000003783 15 6 -0.000000095 -0.000001412 -0.000001801 16 6 0.000000036 -0.000000972 -0.000001743 17 6 0.000000295 0.000002592 -0.000000484 18 6 -0.000000066 -0.000001511 -0.000000811 19 6 0.000000043 -0.000000573 -0.000002193 20 6 0.000000335 0.000003102 -0.000001073 21 6 0.000000019 -0.000002977 0.000003575 22 6 -0.000000265 -0.000003641 -0.000001313 23 6 0.000000215 0.000001505 -0.000001894 24 6 -0.000000048 -0.000000504 -0.000000158 25 6 0.000000148 -0.000000002 0.000005238 26 6 -0.000000255 -0.000001737 0.000000180 27 6 0.000000117 0.000001717 0.000000198 28 6 -0.000000129 -0.000000771 0.000000979 29 6 0.000000116 0.000002705 0.000000684 30 6 0.000000078 0.000001480 0.000001159 31 6 0.000000250 0.000002491 0.000001761 32 1 -0.000000013 -0.000001741 -0.000003166 33 1 -0.000000269 -0.000002003 0.000001966 34 1 -0.000000297 -0.000003380 0.000000489 35 1 0.000000365 0.000002731 -0.000002974 36 1 0.000000355 0.000002090 -0.000004169 37 1 0.000000312 0.000001045 -0.000005262 38 1 0.000000115 0.000001860 0.000002141 39 1 0.000000326 0.000003815 0.000000076 40 1 -0.000000049 -0.000001811 -0.000002849 41 1 0.000000444 0.000004695 -0.000000842 42 1 -0.000000510 -0.000004000 0.000002635 43 1 -0.000000429 -0.000004953 -0.000001101 44 1 -0.000000230 0.000001270 0.000006746 45 1 -0.000000289 -0.000003425 0.000000007 46 1 0.000000262 0.000002664 -0.000000212 47 1 -0.000000174 -0.000001694 0.000001179 48 1 0.000000371 0.000004430 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000046 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.18222415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 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2.10406 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 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0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.744778D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590381 2 9 0 -3.561667 -1.047579 1.718910 3 9 0 -6.947795 -0.992669 -1.521986 4 8 0 -0.807761 0.398530 -1.194512 5 7 0 -2.257177 1.996787 0.867206 6 7 0 1.600884 -1.023176 0.196056 7 7 0 -2.030863 2.790812 -0.214902 8 7 0 -3.938697 3.410093 0.846411 9 7 0 8.794536 0.586763 -1.735846 10 6 0 -1.523915 -0.145689 -0.105719 11 6 0 -0.842178 -1.500838 0.250645 12 6 0 -1.428440 0.829436 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970281 15 6 0 0.517466 -1.308912 0.858054 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162856 -1.786856 18 6 0 2.690351 -0.894903 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765943 -0.361748 -2.155280 21 6 0 -3.400447 2.371651 1.469806 22 6 0 2.418389 -1.093079 2.364940 23 6 0 -5.660448 -0.795987 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618149 -0.172201 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359254 -0.116868 -1.500658 30 6 0 6.491204 0.029704 -0.683634 31 6 0 7.755722 0.335790 -1.260864 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150086 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120341 -1.965568 -1.733713 36 1 0 -1.752279 -2.572953 -1.399087 37 1 0 -0.343098 -3.381670 -0.694409 38 1 0 -1.067927 1.334591 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370747 0.872262 41 1 0 -5.105989 -0.185770 -3.169058 42 1 0 -3.784170 1.870326 2.347765 43 1 0 3.092612 -1.056654 3.208755 44 1 0 -3.189266 4.403718 -0.904958 45 1 0 5.064149 -0.542770 2.339073 46 1 0 3.254122 -0.529265 -1.559050 47 1 0 7.242932 -0.013655 1.340672 48 1 0 5.451399 0.004602 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053675 2.984278 0.000000 6 N 2.573561 5.382528 8.719663 3.123540 4.945225 7 N 5.805429 4.562481 6.340301 2.859830 1.361121 8 N 6.986772 4.557878 5.835092 4.799754 2.196674 9 N 9.349130 12.933761 15.822811 9.619386 11.441347 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378010 2.386894 3.823055 12 C 3.503004 2.910184 6.372335 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115645 6.372018 2.818553 5.004336 15 C 1.755668 4.177163 7.841857 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342602 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581704 21 C 5.764658 3.432081 5.731766 4.208779 1.345628 22 C 1.710343 6.015023 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858939 24 C 3.975540 7.679559 11.131351 5.174382 6.776872 25 C 6.931854 5.058493 6.174878 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162599 11.110696 5.013460 7.062879 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529673 12.338191 6.196082 8.251323 30 C 6.763654 10.391966 13.503880 7.326112 9.099928 31 C 8.182347 11.784569 14.765718 8.563970 10.370426 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899673 2.520366 5.199145 36 H 4.846319 3.914403 5.431923 3.124688 5.125770 37 H 3.964988 4.650942 7.072074 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878972 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400991 42 H 5.638280 2.993182 5.760230 4.855196 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605169 4.668719 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887810 46 H 4.928049 7.580807 10.212503 4.182413 6.530089 47 H 6.755821 10.860544 14.509653 8.450486 9.722043 48 H 7.127429 10.038851 12.483710 6.421643 8.674011 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151698 13.295656 0.000000 10 C 3.259666 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431685 3.608406 10.609168 1.545997 13 C 4.680553 3.328954 4.134776 11.886607 1.529507 14 C 2.976543 5.407494 6.876428 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254445 12.994400 2.566520 17 C 5.484111 3.630271 4.466482 12.256880 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697246 14.280865 3.858739 20 C 6.819292 4.602647 4.890938 13.600080 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979750 14.531268 4.325160 24 C 2.452716 6.938487 8.890802 5.399653 5.567641 25 C 6.594112 1.327918 1.355652 12.343829 4.069052 26 C 3.742677 7.995501 9.863138 4.835585 6.807086 27 C 2.837543 6.984258 9.107208 4.835921 5.722695 28 C 4.879112 8.940685 10.899381 3.515399 7.935418 29 C 4.222035 8.044974 10.217636 3.514481 7.023155 30 C 5.079138 8.970454 11.070271 2.592838 8.037840 31 C 6.469269 10.143886 12.274013 1.169500 9.363645 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067217 3.309087 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080580 9.273049 2.816442 36 H 4.023679 5.499988 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848573 2.036440 4.123125 9.902054 1.933723 39 H 5.242481 3.558760 4.831012 11.546995 2.716234 40 H 7.614925 5.836482 5.196890 15.126220 4.719977 41 H 7.550324 5.200334 5.515142 13.995553 4.713481 42 H 6.480819 3.238617 2.156113 13.287109 3.897776 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321813 2.102270 2.148542 12.604405 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461207 6.384411 8.546427 5.654465 5.008886 47 H 5.844826 9.812651 11.704493 3.497562 8.886343 48 H 4.853919 8.325648 10.558223 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561827 3.647655 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380363 2.452265 4.841403 5.842427 20 C 4.741511 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532068 3.406136 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074039 2.795723 5.164141 6.528370 24 C 4.932483 5.641999 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046809 7.132303 5.283690 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326705 8.411082 6.556638 5.516104 30 C 7.549432 8.155162 9.488345 7.656318 6.313021 31 C 8.920861 9.493147 10.793833 8.952483 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744260 3.893809 2.131707 3.594441 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621730 5.718036 3.426279 5.354582 7.007305 42 H 4.941455 2.866093 3.708910 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548942 6.333404 4.472185 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838659 8.701084 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126873 6.925434 4.114317 4.741022 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463872 9.287802 9.147638 25 C 4.567562 4.128009 7.414804 5.156951 4.759505 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483278 8.981922 28 C 10.336199 10.121193 3.772430 11.691628 11.500087 29 C 9.524193 8.803321 3.759334 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838560 11.359680 31 C 11.874156 11.218453 5.693911 13.172235 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835605 33 H 4.134300 4.466943 3.700100 5.457682 5.718975 34 H 2.952152 4.199188 4.727615 4.237009 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932704 36 H 3.347198 2.967313 5.334159 4.130794 3.813584 37 H 4.554959 4.597894 4.284786 5.519393 5.551182 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620375 7.162572 3.951300 5.120884 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657666 8.147965 5.913763 5.172898 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470493 6.707306 2.674824 8.704697 8.043941 47 H 11.248157 11.131649 4.647485 12.615483 12.512231 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712759 8.830937 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218763 8.242295 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383478 3.777860 9.803430 1.404076 8.288683 28 C 10.113503 4.392485 12.197026 2.426404 10.192427 29 C 9.578556 4.954243 11.045010 2.426765 9.313709 30 C 10.390706 5.209824 12.190146 2.806816 10.223983 31 C 11.664536 6.608725 13.464016 4.230153 11.363393 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773156 3.893321 34 H 2.650004 4.435855 5.188563 6.038414 4.135338 35 H 6.311347 4.899526 5.688370 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933334 5.295418 7.529870 38 H 3.739831 5.586819 5.063216 5.681228 3.226184 39 H 4.610778 7.203546 3.373311 7.386086 4.187156 40 H 4.582142 8.530580 2.162912 10.014828 5.867917 41 H 5.564919 9.384275 2.144977 9.807313 5.253721 42 H 1.081380 6.874140 4.810140 8.374908 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764050 8.849789 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474312 46 H 7.865911 4.051424 8.926237 2.148217 7.687794 47 H 10.908156 5.048811 13.172237 3.409707 11.036669 48 H 10.015841 5.899597 11.226528 3.410439 9.561484 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747596 5.238250 6.895623 6.475928 7.220501 34 H 6.981250 6.634799 8.246192 7.954536 8.686311 35 H 6.245105 4.596583 7.173438 5.787743 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527782 5.374370 7.590608 6.620105 7.638408 38 H 6.928008 5.496711 7.831928 6.593307 7.692806 39 H 8.741983 7.057265 9.649949 8.147045 9.392513 40 H 11.161264 10.312501 12.409281 11.648636 12.641717 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276991 8.868904 10.477781 10.117386 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765280 10.700650 9.688537 10.625087 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311179 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496030 4.741026 4.512854 1.773165 37 H 8.929237 2.486905 4.912092 4.842200 1.770627 38 H 8.880000 4.030822 2.562224 3.493756 3.465574 39 H 10.550979 4.312315 4.500840 4.652593 3.455860 40 H 14.000801 4.537018 6.138519 4.707663 6.436889 41 H 13.012950 5.811265 6.567304 6.204107 5.484941 42 H 12.187950 4.674234 3.655898 2.544524 6.692996 43 H 6.607647 5.156943 4.585018 5.190722 5.964662 44 H 11.681930 6.870207 4.781418 5.187345 7.118493 45 H 4.579954 6.829689 5.821926 6.887713 6.744692 46 H 4.593653 5.575168 4.868597 6.223847 3.671576 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120036 4.649622 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480938 6.246823 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550298 5.268857 4.181596 43 H 6.855971 5.696007 6.559569 8.254985 9.370026 44 H 7.140240 8.292000 3.748075 4.555459 6.653480 45 H 8.034872 6.819068 7.355566 9.204816 11.167889 46 H 5.409833 4.671596 4.716089 6.090211 9.581979 47 H 9.745261 8.545931 8.813009 10.686230 13.296654 48 H 7.740744 6.969862 6.781622 8.171290 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034076 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464739 4.165597 9.284411 0.000000 45 H 11.571459 9.171469 2.215261 10.154326 0.000000 46 H 8.520655 8.399928 4.799604 8.141216 4.297877 47 H 13.147743 11.232123 4.669340 11.549320 2.454356 48 H 10.575813 10.630544 6.335601 9.838787 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678664019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 -0.000004119 -0.000002062 2 9 -0.000000161 -0.000003027 -0.000001955 3 9 0.000000339 0.000001958 -0.000002365 4 8 0.000000170 0.000001790 0.000000680 5 7 -0.000000216 -0.000001691 0.000003164 6 7 -0.000000072 -0.000000279 -0.000001220 7 7 -0.000000061 0.000000315 0.000004109 8 7 -0.000000141 -0.000001766 0.000005025 9 7 0.000000214 0.000003305 0.000002349 10 6 0.000000094 0.000000017 -0.000000291 11 6 0.000000096 -0.000000491 -0.000002298 12 6 -0.000000167 -0.000001976 0.000001276 13 6 0.000000128 0.000000594 -0.000000811 14 6 0.000000291 0.000001467 -0.000003777 15 6 -0.000000029 -0.000001340 -0.000001866 16 6 -0.000000122 -0.000000994 -0.000001644 17 6 0.000000171 0.000002607 -0.000000690 18 6 -0.000000131 -0.000001493 -0.000000894 19 6 0.000000032 -0.000000558 -0.000002253 20 6 0.000000289 0.000003084 -0.000001037 21 6 -0.000000656 -0.000002367 0.000003468 22 6 -0.000000281 -0.000003662 -0.000001160 23 6 0.000000183 0.000001498 -0.000001914 24 6 -0.000000017 -0.000000494 -0.000000192 25 6 -0.000000411 0.000000071 0.000005657 26 6 -0.000000067 -0.000001692 0.000000243 27 6 0.000000196 0.000001735 -0.000000001 28 6 -0.000000075 -0.000000725 0.000000726 29 6 0.000000338 0.000002716 0.000000847 30 6 0.000000149 0.000001492 0.000001103 31 6 -0.000000095 0.000002433 0.000001918 32 1 -0.000000039 -0.000001733 -0.000003168 33 1 -0.000000225 -0.000001953 0.000001954 34 1 -0.000000341 -0.000003381 0.000000548 35 1 0.000000359 0.000002728 -0.000002970 36 1 0.000000347 0.000002086 -0.000004175 37 1 0.000000301 0.000001066 -0.000005264 38 1 0.000000058 0.000001952 0.000002185 39 1 0.000000359 0.000003829 0.000000071 40 1 -0.000000033 -0.000001807 -0.000002852 41 1 0.000000457 0.000004695 -0.000000831 42 1 -0.000000435 -0.000004023 0.000002610 43 1 -0.000000361 -0.000004949 -0.000001044 44 1 -0.000000137 0.000001146 0.000006792 45 1 -0.000000319 -0.000003446 0.000000052 46 1 0.000000227 0.000002668 -0.000000202 47 1 -0.000000231 -0.000001713 0.000001176 48 1 0.000000331 0.000004426 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 Trust test= 0.00D+00 RLast= 8.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.46873757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 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2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.832863D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361745 -2.155279 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418389 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986773 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869818 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931854 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784566 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450485 9.722042 48 H 7.127429 10.038848 12.483710 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484112 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531267 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126218 4.719977 41 H 7.550325 5.200332 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361953 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244680 9.945070 5.638848 7.038272 46 H 2.461208 6.384404 8.546420 5.654464 5.008883 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414802 5.156952 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932707 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373311 7.386087 4.187151 40 H 4.582142 8.530579 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036668 48 H 10.015835 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928007 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276991 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700647 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484945 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681922 6.870207 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593652 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944093 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167889 46 H 5.409835 4.671600 4.716083 6.090210 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215261 10.154326 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232124 4.669340 11.549318 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679938685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004116 -0.000002042 2 9 -0.000000194 -0.000002993 -0.000001991 3 9 0.000000269 0.000001947 -0.000002387 4 8 0.000000123 0.000001782 0.000000706 5 7 -0.000000249 -0.000001602 0.000003111 6 7 0.000000014 -0.000000230 -0.000001224 7 7 -0.000000143 0.000000217 0.000004288 8 7 -0.000000276 -0.000001673 0.000005030 9 7 0.000000165 0.000003302 0.000002371 10 6 0.000000024 0.000000027 -0.000000270 11 6 0.000000069 -0.000000493 -0.000002330 12 6 -0.000000188 -0.000001891 0.000001301 13 6 0.000000103 0.000000543 -0.000000854 14 6 0.000000280 0.000001476 -0.000003766 15 6 -0.000000040 -0.000001364 -0.000001835 16 6 -0.000000022 -0.000000994 -0.000001696 17 6 0.000000249 0.000002599 -0.000000575 18 6 -0.000000086 -0.000001510 -0.000000890 19 6 0.000000038 -0.000000563 -0.000002224 20 6 0.000000319 0.000003100 -0.000001064 21 6 -0.000000443 -0.000002504 0.000003465 22 6 -0.000000281 -0.000003645 -0.000001215 23 6 0.000000207 0.000001500 -0.000001880 24 6 -0.000000051 -0.000000505 -0.000000184 25 6 -0.000000293 0.000000048 0.000005586 26 6 -0.000000168 -0.000001720 0.000000245 27 6 0.000000128 0.000001721 0.000000113 28 6 -0.000000108 -0.000000754 0.000000907 29 6 0.000000169 0.000002708 0.000000720 30 6 0.000000043 0.000001469 0.000001170 31 6 0.000000290 0.000002507 0.000001744 32 1 -0.000000021 -0.000001732 -0.000003184 33 1 -0.000000258 -0.000001958 0.000001965 34 1 -0.000000327 -0.000003365 0.000000519 35 1 0.000000360 0.000002724 -0.000002978 36 1 0.000000349 0.000002087 -0.000004177 37 1 0.000000306 0.000001051 -0.000005270 38 1 0.000000074 0.000001938 0.000002147 39 1 0.000000339 0.000003821 0.000000071 40 1 -0.000000044 -0.000001810 -0.000002850 41 1 0.000000452 0.000004696 -0.000000837 42 1 -0.000000450 -0.000004045 0.000002635 43 1 -0.000000397 -0.000004954 -0.000001067 44 1 -0.000000155 0.000001202 0.000006749 45 1 -0.000000305 -0.000003436 0.000000024 46 1 0.000000244 0.000002663 -0.000000205 47 1 -0.000000190 -0.000001702 0.000001186 48 1 0.000000356 0.000004428 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000014 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 Trust test= 0.00D+00 RLast= 7.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.33929655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 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0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.121045D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030861 2.790812 -0.214903 8 7 0 -3.938696 3.410093 0.846409 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872263 41 1 0 -5.105990 -0.185768 -3.169057 42 1 0 -3.784170 1.870326 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189264 4.403717 -0.904960 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242932 -0.013655 1.340672 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835088 4.799754 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818553 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432082 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174381 6.776871 25 C 6.931854 5.058494 6.174876 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792303 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529673 12.338190 6.196080 8.251321 30 C 6.763654 10.391966 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563969 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993182 5.760226 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887810 46 H 4.928049 7.580807 10.212503 4.182411 6.530086 47 H 6.755821 10.860544 14.509653 8.450485 9.722042 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280865 3.858740 20 C 6.819292 4.602646 4.890934 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722694 28 C 4.879112 8.940684 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831009 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200333 5.515138 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925433 4.114315 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463872 9.287802 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537549 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620372 7.162572 3.951297 5.120880 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392485 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529870 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386086 4.187154 40 H 4.582140 8.530580 2.162912 10.014827 5.867917 41 H 5.564916 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874141 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849788 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474313 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908156 5.048811 13.172237 3.409707 11.036668 48 H 10.015838 5.899597 11.226527 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475926 7.220499 34 H 6.981250 6.634798 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620107 7.638409 38 H 6.928007 5.496708 7.831926 6.593305 7.692804 39 H 8.741983 7.057264 9.649948 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507798 12.112842 10.597623 11.862488 42 H 9.276991 8.868902 10.477781 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765277 10.700648 9.688533 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012949 5.811265 6.567304 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681926 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887713 6.744692 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268855 4.181593 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.292000 3.748075 4.555456 6.653479 45 H 8.034872 6.819068 7.355566 9.204816 11.167889 46 H 5.409834 4.671598 4.716086 6.090210 9.581979 47 H 9.745261 8.545932 8.813007 10.686230 13.296654 48 H 7.740744 6.969864 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284411 0.000000 45 H 11.571459 9.171471 2.215261 10.154326 0.000000 46 H 8.520655 8.399926 4.799604 8.141212 4.297877 47 H 13.147743 11.232124 4.669340 11.549318 2.454356 48 H 10.575812 10.630542 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679454069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 950. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004121 -0.000002037 2 9 -0.000000186 -0.000003012 -0.000002009 3 9 0.000000212 0.000001941 -0.000002400 4 8 0.000000147 0.000001840 0.000000723 5 7 -0.000000204 -0.000001608 0.000003049 6 7 -0.000000096 -0.000000278 -0.000001202 7 7 -0.000000134 0.000000219 0.000004277 8 7 -0.000000285 -0.000001653 0.000005021 9 7 0.000000156 0.000003292 0.000002375 10 6 -0.000000040 0.000000018 -0.000000287 11 6 0.000000062 -0.000000475 -0.000002300 12 6 -0.000000178 -0.000001925 0.000001286 13 6 0.000000026 0.000000556 -0.000000869 14 6 0.000000281 0.000001473 -0.000003773 15 6 0.000000048 -0.000001338 -0.000001908 16 6 0.000000057 -0.000000939 -0.000001742 17 6 0.000000303 0.000002588 -0.000000485 18 6 -0.000000200 -0.000001509 -0.000000930 19 6 0.000000049 -0.000000579 -0.000002166 20 6 0.000000349 0.000003117 -0.000001105 21 6 -0.000000486 -0.000002502 0.000003482 22 6 -0.000000274 -0.000003661 -0.000001127 23 6 0.000000214 0.000001497 -0.000001889 24 6 -0.000000034 -0.000000495 -0.000000194 25 6 -0.000000289 0.000000020 0.000005608 26 6 -0.000000011 -0.000001693 0.000000283 27 6 0.000000187 0.000001745 -0.000000033 28 6 -0.000000067 -0.000000731 0.000000738 29 6 0.000000317 0.000002724 0.000000818 30 6 0.000000048 0.000001467 0.000001162 31 6 0.000000091 0.000002475 0.000001833 32 1 -0.000000020 -0.000001732 -0.000003179 33 1 -0.000000258 -0.000001962 0.000001961 34 1 -0.000000321 -0.000003365 0.000000520 35 1 0.000000355 0.000002718 -0.000002970 36 1 0.000000365 0.000002086 -0.000004171 37 1 0.000000305 0.000001057 -0.000005268 38 1 0.000000083 0.000001912 0.000002161 39 1 0.000000315 0.000003817 0.000000072 40 1 -0.000000055 -0.000001813 -0.000002848 41 1 0.000000439 0.000004696 -0.000000845 42 1 -0.000000454 -0.000004037 0.000002644 43 1 -0.000000366 -0.000004950 -0.000001045 44 1 -0.000000153 0.000001192 0.000006758 45 1 -0.000000327 -0.000003447 0.000000052 46 1 0.000000224 0.000002663 -0.000000195 47 1 -0.000000232 -0.000001712 0.000001176 48 1 0.000000334 0.000004424 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000025 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 Trust test= 0.00D+00 RLast= 4.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.87988583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.952943D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590383 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992667 -1.521985 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257176 1.996787 0.867202 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030860 2.790811 -0.214907 8 7 0 -3.938695 3.410095 0.846404 9 7 0 8.794533 0.586769 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250648 12 6 0 -1.428440 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410689 -0.970277 15 6 0 0.517466 -1.308912 0.858057 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371653 1.469800 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068674 3.618148 -0.172208 26 6 0 5.138371 -0.425971 1.262437 27 6 0 4.132247 -0.415478 -0.932903 28 6 0 6.369736 -0.127340 0.707189 29 6 0 5.359250 -0.116855 -1.500657 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335794 -1.260865 32 1 0 -1.480742 -1.969850 1.007720 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755649 0.368899 2.023099 35 1 0 -0.120342 -1.965573 -1.733710 36 1 0 -1.752280 -2.572956 -1.399082 37 1 0 -0.343099 -3.381673 -0.694403 38 1 0 -1.067924 1.334589 -1.263359 39 1 0 -2.718020 0.172071 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870330 2.347760 43 1 0 3.092613 -1.056653 3.208757 44 1 0 -3.189261 4.403716 -0.904966 45 1 0 5.064153 -0.542790 2.339071 46 1 0 3.254116 -0.529246 -1.559048 47 1 0 7.242935 -0.013672 1.340669 48 1 0 5.451393 0.004624 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945224 7 N 5.805430 4.562486 6.340301 2.859829 1.361122 8 N 6.986775 4.557883 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619382 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764662 3.432087 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174379 6.776871 25 C 6.931856 5.058498 6.174876 4.064824 2.089907 26 C 4.687709 8.734152 12.415698 6.486359 7.792309 27 C 4.985254 8.162596 11.110694 5.013453 7.062870 28 C 6.062620 10.025127 13.530508 7.443752 8.886007 29 C 6.297770 9.529670 12.338188 6.196076 8.251314 30 C 6.763654 10.391965 13.503879 7.326108 9.099924 31 C 8.182347 11.784567 14.765716 8.563966 10.370422 32 H 2.792845 2.384662 6.102702 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846318 3.914398 5.431924 3.124689 5.125770 37 H 3.964987 4.650939 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993188 5.760226 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059639 6.589887 44 H 7.884373 6.061358 6.605168 4.668717 3.130922 45 H 4.404922 8.662804 12.625255 6.917488 7.887820 46 H 4.928049 7.580803 10.212499 4.182402 6.530074 47 H 6.755821 10.860546 14.509654 8.450487 9.722049 48 H 7.127429 10.038847 12.483706 6.421634 8.673997 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151690 13.295649 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328954 4.134775 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254447 12.994398 2.566520 17 C 5.484111 3.630268 4.466478 12.256877 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697247 14.280863 3.858739 20 C 6.819292 4.602645 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594109 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995505 9.863143 4.835585 6.807088 27 C 2.837544 6.984246 9.107197 4.835921 5.722690 28 C 4.879112 8.940687 10.899384 3.515398 7.935419 29 C 4.222036 8.044961 10.217624 3.514480 7.023151 30 C 5.079138 8.970448 11.070266 2.592837 8.037838 31 C 6.469269 10.143879 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902048 1.933723 39 H 5.242481 3.558756 4.831006 11.546991 2.716234 40 H 7.614924 5.836485 5.196893 15.126218 4.719977 41 H 7.550324 5.200331 5.515136 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287106 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244690 9.945080 5.638848 7.038275 46 H 2.461208 6.384392 8.546410 5.654465 5.008878 47 H 5.844826 9.812656 11.704500 3.497562 8.886345 48 H 4.853919 8.325629 10.558205 3.495618 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561829 3.647653 1.396626 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687954 8.310175 6.611821 4.721850 27 C 5.227209 6.046803 7.132300 5.283694 4.131877 28 C 7.355722 7.865979 9.434869 7.672175 5.972264 29 C 6.590918 7.326700 8.411078 6.556641 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893807 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752522 8.532479 6.954341 4.842800 46 H 4.582425 5.548931 6.333398 4.472190 3.733568 47 H 8.292700 8.715867 10.397190 8.668038 6.866040 48 H 7.061069 7.838650 8.701078 6.855001 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126869 6.925434 4.114317 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287801 9.147638 25 C 4.567564 4.128006 7.414802 5.156953 4.759501 26 C 9.124061 9.107344 2.503343 10.490291 10.477611 27 C 8.196840 7.623731 2.482315 9.483275 8.981919 28 C 10.336200 10.121194 3.772431 11.691628 11.500087 29 C 9.524190 8.803317 3.759334 10.793260 10.149287 30 C 10.525038 9.993443 4.270586 11.838558 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199186 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554957 4.597897 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620371 7.162573 3.951300 5.120879 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448912 4.657662 8.147962 5.913765 5.172895 45 H 9.206977 9.459187 2.733606 10.582729 10.810307 46 H 7.470487 6.707299 2.674824 8.704693 8.043935 47 H 11.248158 11.131651 4.647485 12.615485 12.512232 48 H 9.895993 8.927106 4.628948 11.105775 10.232506 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242292 0.000000 26 C 8.987831 3.009791 11.079725 1.404608 9.261138 27 C 8.383469 3.777861 9.803427 1.404076 8.288670 28 C 10.113506 4.392486 12.197026 2.426404 10.192428 29 C 9.578548 4.954244 11.045007 2.426765 9.313696 30 C 10.390703 5.209824 12.190145 2.806816 10.223976 31 C 11.664532 6.608725 13.464014 4.230153 11.363385 32 H 4.769427 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681224 3.226182 39 H 4.610773 7.203547 3.373312 7.386085 4.187150 40 H 4.582144 8.530581 2.162913 10.014827 5.867920 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874144 4.810137 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764049 8.849785 1.081015 45 H 8.994391 2.702508 11.292810 2.164357 9.474323 46 H 7.865897 4.051424 8.926233 2.148217 7.687774 47 H 10.908164 5.048811 13.172239 3.409707 11.036675 48 H 10.015827 5.899597 11.226523 3.410439 9.561465 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747601 5.238243 6.895627 6.475922 7.220499 34 H 6.981255 6.634796 8.246196 7.954533 8.686311 35 H 6.245104 4.596586 7.173437 5.787746 6.985436 36 H 7.692483 6.284879 8.739826 7.524402 8.674141 37 H 6.527780 5.374376 7.590606 6.620111 7.638410 38 H 6.928009 5.496701 7.831927 6.593297 7.692801 39 H 8.741985 7.057260 9.649949 8.147040 9.392510 40 H 11.161266 10.312498 12.409281 11.648634 12.641715 41 H 11.164351 9.507795 12.112843 10.597620 11.862487 42 H 9.276997 8.868898 10.477785 10.117380 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867773 8.765266 10.700651 9.688521 10.625079 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500839 4.652591 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012947 5.811267 6.567303 6.204104 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821935 6.887722 6.744690 46 H 4.593652 5.575169 4.868585 6.223840 3.671582 47 H 2.674519 8.946510 7.721007 9.032529 8.214595 48 H 2.673212 8.049074 7.047587 8.556573 5.969369 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944091 6.182856 5.997402 4.953125 0.000000 41 H 4.480943 6.246827 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268853 4.181597 43 H 6.855971 5.696007 6.559568 8.254985 9.370028 44 H 7.140239 8.291999 3.748074 4.555453 6.653483 45 H 8.034869 6.819061 7.355571 9.204819 11.167892 46 H 5.409838 4.671607 4.716073 6.090203 9.581975 47 H 9.745259 8.545927 8.813011 10.686232 13.296656 48 H 7.740748 6.969871 6.781609 8.171283 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571462 9.171481 2.215260 10.154336 0.000000 46 H 8.520650 8.399917 4.799604 8.141194 4.297877 47 H 13.147744 11.232131 4.669340 11.549325 2.454356 48 H 10.575807 10.630533 6.335601 9.838765 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679388987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2624 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000004114 -0.000002023 2 9 -0.000000193 -0.000002996 -0.000001975 3 9 0.000000282 0.000001948 -0.000002380 4 8 0.000000131 0.000001806 0.000000697 5 7 -0.000000258 -0.000001555 0.000003046 6 7 0.000000111 -0.000000215 -0.000001226 7 7 -0.000000169 0.000000179 0.000004361 8 7 -0.000000343 -0.000001640 0.000005045 9 7 0.000000186 0.000003310 0.000002360 10 6 0.000000014 0.000000038 -0.000000268 11 6 0.000000027 -0.000000480 -0.000002359 12 6 -0.000000223 -0.000001853 0.000001311 13 6 0.000000113 0.000000550 -0.000000866 14 6 0.000000282 0.000001467 -0.000003770 15 6 -0.000000058 -0.000001386 -0.000001812 16 6 -0.000000037 -0.000000997 -0.000001685 17 6 0.000000247 0.000002599 -0.000000577 18 6 -0.000000082 -0.000001508 -0.000000866 19 6 0.000000022 -0.000000564 -0.000002234 20 6 0.000000305 0.000003094 -0.000001062 21 6 -0.000000366 -0.000002589 0.000003495 22 6 -0.000000268 -0.000003643 -0.000001262 23 6 0.000000223 0.000001506 -0.000001878 24 6 -0.000000050 -0.000000503 -0.000000170 25 6 -0.000000228 0.000000051 0.000005525 26 6 -0.000000218 -0.000001730 0.000000216 27 6 0.000000114 0.000001715 0.000000170 28 6 -0.000000119 -0.000000760 0.000000955 29 6 0.000000134 0.000002702 0.000000689 30 6 0.000000037 0.000001470 0.000001175 31 6 0.000000309 0.000002506 0.000001735 32 1 -0.000000027 -0.000001735 -0.000003174 33 1 -0.000000250 -0.000001973 0.000001961 34 1 -0.000000320 -0.000003376 0.000000524 35 1 0.000000365 0.000002730 -0.000002979 36 1 0.000000345 0.000002087 -0.000004176 37 1 0.000000309 0.000001050 -0.000005264 38 1 0.000000075 0.000001916 0.000002158 39 1 0.000000336 0.000003822 0.000000060 40 1 -0.000000042 -0.000001807 -0.000002855 41 1 0.000000453 0.000004694 -0.000000833 42 1 -0.000000456 -0.000004039 0.000002629 43 1 -0.000000419 -0.000004954 -0.000001091 44 1 -0.000000165 0.000001210 0.000006751 45 1 -0.000000297 -0.000003427 0.000000009 46 1 0.000000251 0.000002662 -0.000000207 47 1 -0.000000179 -0.000001697 0.000001183 48 1 0.000000366 0.000004430 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000017 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.05190582D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.175677D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047579 1.718910 3 9 0 -6.947796 -0.992664 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824390 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035238 0.121277 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127330 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975991 -1.370744 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403717 -0.904960 45 1 0 5.064149 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242931 -0.013654 1.340671 48 1 0 5.451397 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835087 4.799753 2.196674 9 N 9.349131 12.933760 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058493 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792302 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529673 12.338189 6.196079 8.251320 30 C 6.763654 10.391966 13.503879 7.326109 9.099924 31 C 8.182347 11.784568 14.765716 8.563967 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338707 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917483 7.887809 46 H 4.928049 7.580807 10.212502 4.182410 6.530086 47 H 6.755821 10.860544 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483709 6.421640 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484110 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984254 9.107205 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242480 3.558759 4.831009 11.546992 2.716234 40 H 7.614925 5.836482 5.196887 15.126219 4.719978 41 H 7.550323 5.200333 5.515138 13.995551 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244678 9.945068 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812648 11.704491 3.497562 8.886341 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147637 25 C 4.567561 4.128007 7.414803 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935053 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308335 4.620371 7.162572 3.951296 5.120880 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657664 8.147963 5.913762 5.172896 45 H 9.206974 9.459182 2.733606 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113501 4.392486 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045008 2.426765 9.313704 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464014 4.230153 11.363388 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586817 5.063216 5.681225 3.226183 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582139 8.530581 2.162912 10.014828 5.867915 41 H 5.564916 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474311 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908155 5.048811 13.172237 3.409707 11.036666 48 H 10.015837 5.899597 11.226526 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895621 6.475926 7.220499 34 H 6.981249 6.634797 8.246191 7.954535 8.686310 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928005 5.496707 7.831925 6.593303 7.692803 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765276 10.700647 9.688532 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821924 6.887713 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032522 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649623 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268855 4.181592 43 H 6.855972 5.696008 6.559568 8.254984 9.370028 44 H 7.140239 8.291999 3.748075 4.555457 6.653478 45 H 8.034872 6.819068 7.355564 9.204815 11.167889 46 H 5.409834 4.671598 4.716085 6.090208 9.581979 47 H 9.745262 8.545932 8.813006 10.686229 13.296654 48 H 7.740745 6.969864 6.781618 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171470 2.215261 10.154324 0.000000 46 H 8.520653 8.399926 4.799604 8.141211 4.297877 47 H 13.147741 11.232123 4.669340 11.549316 2.454356 48 H 10.575810 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679969029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2626 2166. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000004118 -0.000002059 2 9 -0.000000168 -0.000003013 -0.000002002 3 9 0.000000302 0.000001954 -0.000002375 4 8 0.000000137 0.000001838 0.000000689 5 7 -0.000000310 -0.000001544 0.000003070 6 7 0.000000048 -0.000000245 -0.000001236 7 7 -0.000000133 0.000000161 0.000004340 8 7 -0.000000378 -0.000001644 0.000005117 9 7 0.000000246 0.000003307 0.000002333 10 6 0.000000055 0.000000057 -0.000000260 11 6 0.000000071 -0.000000503 -0.000002326 12 6 -0.000000232 -0.000001845 0.000001302 13 6 0.000000107 0.000000548 -0.000000819 14 6 0.000000282 0.000001463 -0.000003773 15 6 -0.000000125 -0.000001368 -0.000001804 16 6 -0.000000069 -0.000000992 -0.000001660 17 6 0.000000210 0.000002603 -0.000000634 18 6 -0.000000015 -0.000001481 -0.000000842 19 6 0.000000044 -0.000000557 -0.000002242 20 6 0.000000298 0.000003092 -0.000001052 21 6 -0.000000346 -0.000002639 0.000003468 22 6 -0.000000270 -0.000003643 -0.000001262 23 6 0.000000200 0.000001493 -0.000001894 24 6 -0.000000020 -0.000000500 -0.000000165 25 6 -0.000000192 0.000000047 0.000005485 26 6 -0.000000233 -0.000001719 0.000000190 27 6 0.000000154 0.000001713 0.000000145 28 6 -0.000000105 -0.000000751 0.000000912 29 6 0.000000194 0.000002700 0.000000735 30 6 0.000000128 0.000001484 0.000001101 31 6 0.000000041 0.000002475 0.000001856 32 1 -0.000000030 -0.000001735 -0.000003169 33 1 -0.000000258 -0.000001982 0.000001953 34 1 -0.000000317 -0.000003372 0.000000519 35 1 0.000000363 0.000002729 -0.000002978 36 1 0.000000353 0.000002087 -0.000004174 37 1 0.000000304 0.000001057 -0.000005264 38 1 0.000000082 0.000001912 0.000002158 39 1 0.000000345 0.000003824 0.000000074 40 1 -0.000000037 -0.000001808 -0.000002850 41 1 0.000000455 0.000004695 -0.000000835 42 1 -0.000000457 -0.000003997 0.000002617 43 1 -0.000000392 -0.000004953 -0.000001074 44 1 -0.000000171 0.000001212 0.000006752 45 1 -0.000000297 -0.000003441 0.000000018 46 1 0.000000255 0.000002673 -0.000000213 47 1 -0.000000187 -0.000001704 0.000001179 48 1 0.000000355 0.000004432 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.24185015D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 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-0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.374084D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415484 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064150 -0.542779 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451396 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776871 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589887 44 H 7.884373 6.061356 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530082 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483709 6.421639 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217629 3.514480 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546994 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244683 9.945073 5.638848 7.038272 46 H 2.461208 6.384402 8.546419 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548937 6.333401 4.472188 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925434 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759501 26 C 9.124060 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172895 45 H 9.206974 9.459185 2.733605 10.582726 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261135 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610774 7.203547 3.373311 7.386086 4.187151 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474316 46 H 7.865905 4.051424 8.926236 2.148217 7.687784 47 H 10.908158 5.048811 13.172238 3.409707 11.036670 48 H 10.015834 5.899597 11.226526 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238246 6.895623 6.475924 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284878 8.739827 7.524401 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928008 5.496706 7.831927 6.593302 7.692803 39 H 8.741984 7.057263 9.649949 8.147043 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276993 8.868900 10.477782 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700649 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721003 9.032525 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355568 9.204817 11.167889 46 H 5.409836 4.671602 4.716082 6.090208 9.581978 47 H 9.745261 8.545930 8.813009 10.686232 13.296654 48 H 7.740746 6.969867 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171474 2.215260 10.154329 0.000000 46 H 8.520654 8.399922 4.799604 8.141205 4.297877 47 H 13.147744 11.232126 4.669340 11.549320 2.454356 48 H 10.575811 10.630538 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679702668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2233 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004105 -0.000002083 2 9 -0.000000181 -0.000002997 -0.000001984 3 9 0.000000336 0.000001959 -0.000002368 4 8 0.000000122 0.000001811 0.000000694 5 7 -0.000000315 -0.000001512 0.000003031 6 7 0.000000061 -0.000000225 -0.000001248 7 7 -0.000000198 0.000000128 0.000004440 8 7 -0.000000433 -0.000001603 0.000005104 9 7 0.000000241 0.000003323 0.000002335 10 6 0.000000083 0.000000062 -0.000000251 11 6 0.000000103 -0.000000490 -0.000002335 12 6 -0.000000246 -0.000001804 0.000001311 13 6 0.000000143 0.000000544 -0.000000833 14 6 0.000000292 0.000001465 -0.000003770 15 6 -0.000000148 -0.000001406 -0.000001769 16 6 -0.000000111 -0.000001022 -0.000001632 17 6 0.000000186 0.000002612 -0.000000672 18 6 0.000000050 -0.000001482 -0.000000827 19 6 0.000000030 -0.000000552 -0.000002284 20 6 0.000000272 0.000003078 -0.000001027 21 6 -0.000000226 -0.000002706 0.000003483 22 6 -0.000000280 -0.000003648 -0.000001285 23 6 0.000000199 0.000001499 -0.000001886 24 6 -0.000000026 -0.000000499 -0.000000179 25 6 -0.000000142 0.000000074 0.000005417 26 6 -0.000000311 -0.000001740 0.000000158 27 6 0.000000118 0.000001708 0.000000239 28 6 -0.000000137 -0.000000772 0.000001016 29 6 0.000000094 0.000002697 0.000000681 30 6 0.000000118 0.000001492 0.000001116 31 6 0.000000191 0.000002479 0.000001791 32 1 -0.000000032 -0.000001736 -0.000003173 33 1 -0.000000261 -0.000001984 0.000001958 34 1 -0.000000316 -0.000003383 0.000000512 35 1 0.000000362 0.000002730 -0.000002977 36 1 0.000000338 0.000002087 -0.000004179 37 1 0.000000305 0.000001055 -0.000005266 38 1 0.000000079 0.000001912 0.000002156 39 1 0.000000359 0.000003825 0.000000071 40 1 -0.000000031 -0.000001806 -0.000002853 41 1 0.000000464 0.000004696 -0.000000827 42 1 -0.000000475 -0.000004016 0.000002623 43 1 -0.000000409 -0.000004952 -0.000001079 44 1 -0.000000183 0.000001226 0.000006750 45 1 -0.000000279 -0.000003426 0.000000007 46 1 0.000000265 0.000002668 -0.000000221 47 1 -0.000000163 -0.000001694 0.000001180 48 1 0.000000374 0.000004432 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 Trust test= 0.00D+00 RLast= 7.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.73668822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -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 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.812650D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030862 2.790812 -0.214903 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794536 0.586766 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127330 0.707192 29 6 0 5.359254 -0.116867 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965570 -1.733713 36 1 0 -1.752280 -2.572953 -1.399086 37 1 0 -0.343099 -3.381671 -0.694409 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872264 41 1 0 -5.105990 -0.185768 -3.169056 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189265 4.403716 -0.904960 45 1 0 5.064148 -0.542771 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242931 -0.013654 1.340672 48 1 0 5.451399 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822811 9.619385 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735891 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342602 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131351 5.174381 6.776871 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792303 27 C 4.985254 8.162598 11.110696 5.013459 7.062877 28 C 6.062620 10.025126 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338191 6.196081 8.251321 30 C 6.763654 10.391965 13.503880 7.326111 9.099925 31 C 8.182347 11.784568 14.765718 8.563969 10.370424 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899674 2.520366 5.199144 36 H 4.846319 3.914403 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495199 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993181 5.760225 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917484 7.887809 46 H 4.928049 7.580807 10.212504 4.182412 6.530087 47 H 6.755821 10.860543 14.509652 8.450485 9.722041 48 H 7.127429 10.038850 12.483710 6.421642 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944993 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256880 2.548566 18 C 1.377987 6.117526 7.906387 6.863402 4.428454 19 C 6.873154 5.025506 4.697243 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222035 8.044971 10.217633 3.514481 7.023154 30 C 5.079138 8.970452 11.070268 2.592838 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848572 2.036439 4.123124 9.902052 1.933723 39 H 5.242482 3.558759 4.831009 11.546994 2.716234 40 H 7.614924 5.836482 5.196887 15.126219 4.719978 41 H 7.550324 5.200333 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244679 9.945068 5.638848 7.038270 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325645 10.558220 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355721 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793833 8.952483 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126870 6.925433 4.114314 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567561 4.128007 7.414803 5.156949 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524193 8.803320 3.759334 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718975 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412961 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620372 7.162571 3.951296 5.120880 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147964 5.913762 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248156 11.131649 4.647484 12.615483 12.512231 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803430 1.404076 8.288681 28 C 10.113501 4.392485 12.197025 2.426404 10.192425 29 C 9.578555 4.954243 11.045010 2.426765 9.313706 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464016 4.230153 11.363390 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739830 5.586819 5.063216 5.681227 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187154 40 H 4.582139 8.530580 2.162912 10.014827 5.867916 41 H 5.564916 9.384275 2.144976 9.807314 5.253718 42 H 1.081380 6.874141 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764047 8.849788 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474312 46 H 7.865910 4.051424 8.926238 2.148217 7.687792 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015838 5.899597 11.226528 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238248 6.895622 6.475926 7.220499 34 H 6.981248 6.634797 8.246190 7.954535 8.686309 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620107 7.638410 38 H 6.928007 5.496709 7.831926 6.593305 7.692805 39 H 8.741983 7.057265 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507798 12.112843 10.597624 11.862489 42 H 9.276990 8.868902 10.477780 10.117385 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765278 10.700648 9.688534 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484943 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190721 5.964662 44 H 11.681926 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821924 6.887712 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032521 8.214597 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181592 43 H 6.855972 5.696008 6.559569 8.254985 9.370026 44 H 7.140239 8.291999 3.748075 4.555456 6.653478 45 H 8.034872 6.819069 7.355565 9.204816 11.167888 46 H 5.409834 4.671598 4.716088 6.090211 9.581979 47 H 9.745262 8.545932 8.813007 10.686230 13.296653 48 H 7.740744 6.969863 6.781620 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171469 2.215261 10.154325 0.000000 46 H 8.520656 8.399926 4.799604 8.141214 4.297877 47 H 13.147743 11.232122 4.669340 11.549318 2.454356 48 H 10.575813 10.630542 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679834930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2746 1896. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000004121 -0.000002021 2 9 -0.000000183 -0.000003010 -0.000002013 3 9 0.000000236 0.000001943 -0.000002394 4 8 0.000000138 0.000001822 0.000000710 5 7 -0.000000242 -0.000001605 0.000003089 6 7 -0.000000021 -0.000000259 -0.000001250 7 7 -0.000000125 0.000000227 0.000004261 8 7 -0.000000292 -0.000001672 0.000005052 9 7 0.000000201 0.000003301 0.000002354 10 6 -0.000000014 0.000000027 -0.000000289 11 6 0.000000044 -0.000000492 -0.000002328 12 6 -0.000000198 -0.000001908 0.000001285 13 6 0.000000039 0.000000551 -0.000000861 14 6 0.000000275 0.000001469 -0.000003782 15 6 0.000000007 -0.000001341 -0.000001853 16 6 0.000000033 -0.000000955 -0.000001720 17 6 0.000000278 0.000002590 -0.000000521 18 6 -0.000000182 -0.000001511 -0.000000875 19 6 0.000000059 -0.000000570 -0.000002179 20 6 0.000000356 0.000003113 -0.000001090 21 6 -0.000000462 -0.000002518 0.000003470 22 6 -0.000000282 -0.000003654 -0.000001176 23 6 0.000000187 0.000001494 -0.000001896 24 6 -0.000000047 -0.000000501 -0.000000190 25 6 -0.000000271 0.000000036 0.000005577 26 6 -0.000000048 -0.000001692 0.000000257 27 6 0.000000193 0.000001738 -0.000000009 28 6 -0.000000064 -0.000000724 0.000000719 29 6 0.000000341 0.000002721 0.000000836 30 6 0.000000138 0.000001487 0.000001117 31 6 -0.000000069 0.000002439 0.000001907 32 1 -0.000000023 -0.000001735 -0.000003172 33 1 -0.000000244 -0.000001961 0.000001960 34 1 -0.000000323 -0.000003371 0.000000526 35 1 0.000000359 0.000002724 -0.000002969 36 1 0.000000366 0.000002089 -0.000004169 37 1 0.000000307 0.000001054 -0.000005264 38 1 0.000000084 0.000001925 0.000002161 39 1 0.000000328 0.000003819 0.000000079 40 1 -0.000000053 -0.000001813 -0.000002846 41 1 0.000000441 0.000004696 -0.000000847 42 1 -0.000000456 -0.000004020 0.000002631 43 1 -0.000000379 -0.000004952 -0.000001054 44 1 -0.000000157 0.000001187 0.000006767 45 1 -0.000000318 -0.000003446 0.000000054 46 1 0.000000228 0.000002666 -0.000000204 47 1 -0.000000236 -0.000001713 0.000001173 48 1 0.000000331 0.000004424 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000026 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 Trust test= 0.00D+00 RLast= 8.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.70665167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 0.00000 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D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.630313D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127333 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870327 2.347761 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064150 -0.542777 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242932 -0.013659 1.340672 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340300 2.859829 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058496 6.174875 4.064824 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886004 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994398 2.566520 17 C 5.484111 3.630269 4.466477 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044967 10.217629 3.514480 7.023152 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126218 4.719978 41 H 7.550324 5.200332 5.515135 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654464 5.008882 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325639 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126868 6.925433 4.114315 4.741017 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414802 5.156951 4.759501 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620370 7.162572 3.951297 5.120878 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657662 8.147962 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261133 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865905 4.051424 8.926236 2.148217 7.687785 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475924 7.220498 34 H 6.981250 6.634796 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374374 7.590609 6.620109 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649949 8.147043 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641715 41 H 11.164351 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821927 6.887715 6.744692 46 H 4.593652 5.575169 4.868592 6.223843 3.671579 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409836 4.671601 4.716082 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296653 48 H 7.740746 6.969866 6.781616 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571460 9.171473 2.215260 10.154328 0.000000 46 H 8.520654 8.399923 4.799604 8.141206 4.297877 47 H 13.147744 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630539 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680153412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004114 -0.000002030 2 9 -0.000000196 -0.000003000 -0.000001991 3 9 0.000000257 0.000001946 -0.000002389 4 8 0.000000129 0.000001808 0.000000703 5 7 -0.000000253 -0.000001574 0.000003059 6 7 0.000000039 -0.000000233 -0.000001214 7 7 -0.000000169 0.000000189 0.000004340 8 7 -0.000000329 -0.000001640 0.000005046 9 7 0.000000155 0.000003300 0.000002375 10 6 -0.000000001 0.000000037 -0.000000272 11 6 0.000000044 -0.000000485 -0.000002341 12 6 -0.000000206 -0.000001868 0.000001304 13 6 0.000000078 0.000000547 -0.000000876 14 6 0.000000282 0.000001472 -0.000003771 15 6 -0.000000030 -0.000001372 -0.000001845 16 6 0.000000005 -0.000000978 -0.000001701 17 6 0.000000269 0.000002595 -0.000000540 18 6 -0.000000110 -0.000001509 -0.000000881 19 6 0.000000033 -0.000000569 -0.000002209 20 6 0.000000324 0.000003103 -0.000001079 21 6 -0.000000381 -0.000002574 0.000003481 22 6 -0.000000267 -0.000003648 -0.000001225 23 6 0.000000217 0.000001503 -0.000001883 24 6 -0.000000051 -0.000000504 -0.000000176 25 6 -0.000000238 0.000000047 0.000005537 26 6 -0.000000163 -0.000001719 0.000000241 27 6 0.000000125 0.000001721 0.000000106 28 6 -0.000000114 -0.000000758 0.000000917 29 6 0.000000163 0.000002706 0.000000724 30 6 0.000000035 0.000001469 0.000001172 31 6 0.000000319 0.000002513 0.000001731 32 1 -0.000000022 -0.000001736 -0.000003176 33 1 -0.000000254 -0.000001968 0.000001963 34 1 -0.000000321 -0.000003371 0.000000520 35 1 0.000000362 0.000002726 -0.000002974 36 1 0.000000351 0.000002087 -0.000004175 37 1 0.000000307 0.000001053 -0.000005266 38 1 0.000000080 0.000001917 0.000002157 39 1 0.000000330 0.000003820 0.000000066 40 1 -0.000000047 -0.000001810 -0.000002852 41 1 0.000000446 0.000004695 -0.000000837 42 1 -0.000000461 -0.000004034 0.000002633 43 1 -0.000000399 -0.000004953 -0.000001073 44 1 -0.000000165 0.000001207 0.000006754 45 1 -0.000000306 -0.000003435 0.000000024 46 1 0.000000244 0.000002663 -0.000000203 47 1 -0.000000188 -0.000001700 0.000001185 48 1 0.000000358 0.000004428 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000012 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 Trust test= 0.00D+00 RLast= 7.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.81200248D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.700065D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172203 26 6 0 5.138368 -0.425962 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200262 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870326 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403716 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242932 -0.013655 1.340672 48 1 0 5.451398 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887810 46 H 4.928049 7.580806 10.212503 4.182411 6.530086 47 H 6.755821 10.860543 14.509652 8.450485 9.722041 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044969 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719978 41 H 7.550324 5.200332 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384407 8.546423 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325642 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708907 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537549 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951297 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113502 4.392485 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203547 3.373312 7.386086 4.187153 40 H 4.582140 8.530580 2.162912 10.014827 5.867916 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865908 4.051424 8.926237 2.148217 7.687789 47 H 10.908156 5.048811 13.172237 3.409707 11.036667 48 H 10.015837 5.899597 11.226527 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475926 7.220499 34 H 6.981249 6.634797 8.246191 7.954534 8.686309 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620108 7.638410 38 H 6.928007 5.496708 7.831926 6.593304 7.692804 39 H 8.741983 7.057264 9.649948 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507798 12.112842 10.597623 11.862489 42 H 9.276991 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765276 10.700648 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012949 5.811265 6.567304 6.204106 5.484943 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887713 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555456 6.653479 45 H 8.034872 6.819068 7.355565 9.204816 11.167889 46 H 5.409835 4.671599 4.716086 6.090210 9.581979 47 H 9.745261 8.545932 8.813007 10.686230 13.296654 48 H 7.740745 6.969864 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171470 2.215261 10.154325 0.000000 46 H 8.520655 8.399925 4.799604 8.141211 4.297877 47 H 13.147743 11.232123 4.669340 11.549318 2.454356 48 H 10.575812 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679910493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2097 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000004123 -0.000001969 2 9 -0.000000189 -0.000003013 -0.000001993 3 9 0.000000187 0.000001936 -0.000002405 4 8 0.000000133 0.000001846 0.000000723 5 7 -0.000000172 -0.000001570 0.000002978 6 7 -0.000000005 -0.000000252 -0.000001227 7 7 -0.000000180 0.000000199 0.000004340 8 7 -0.000000337 -0.000001609 0.000005023 9 7 0.000000155 0.000003292 0.000002376 10 6 -0.000000077 0.000000020 -0.000000287 11 6 -0.000000020 -0.000000473 -0.000002351 12 6 -0.000000207 -0.000001896 0.000001295 13 6 0.000000016 0.000000547 -0.000000906 14 6 0.000000275 0.000001469 -0.000003784 15 6 0.000000092 -0.000001333 -0.000001910 16 6 0.000000096 -0.000000927 -0.000001787 17 6 0.000000340 0.000002581 -0.000000423 18 6 -0.000000303 -0.000001536 -0.000000898 19 6 0.000000043 -0.000000585 -0.000002144 20 6 0.000000366 0.000003122 -0.000001114 21 6 -0.000000444 -0.000002559 0.000003507 22 6 -0.000000274 -0.000003657 -0.000001146 23 6 0.000000226 0.000001501 -0.000001893 24 6 -0.000000043 -0.000000501 -0.000000172 25 6 -0.000000221 -0.000000005 0.000005575 26 6 0.000000045 -0.000001682 0.000000290 27 6 0.000000186 0.000001750 -0.000000078 28 6 -0.000000067 -0.000000728 0.000000697 29 6 0.000000356 0.000002732 0.000000831 30 6 0.000000061 0.000001467 0.000001184 31 6 0.000000053 0.000002466 0.000001846 32 1 -0.000000016 -0.000001739 -0.000003166 33 1 -0.000000249 -0.000001966 0.000001963 34 1 -0.000000318 -0.000003369 0.000000526 35 1 0.000000360 0.000002723 -0.000002968 36 1 0.000000371 0.000002089 -0.000004166 37 1 0.000000309 0.000001051 -0.000005263 38 1 0.000000093 0.000001905 0.000002155 39 1 0.000000305 0.000003814 0.000000074 40 1 -0.000000061 -0.000001815 -0.000002847 41 1 0.000000432 0.000004695 -0.000000848 42 1 -0.000000467 -0.000004034 0.000002655 43 1 -0.000000386 -0.000004951 -0.000001066 44 1 -0.000000162 0.000001199 0.000006760 45 1 -0.000000334 -0.000003449 0.000000053 46 1 0.000000216 0.000002662 -0.000000192 47 1 -0.000000248 -0.000001715 0.000001169 48 1 0.000000328 0.000004423 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 Trust test= 0.00D+00 RLast= 5.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.71631128D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.453784D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590384 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992668 -1.521985 4 8 0 -0.807760 0.398527 -1.194512 5 7 0 -2.257176 1.996787 0.867202 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030860 2.790811 -0.214908 8 7 0 -3.938694 3.410095 0.846403 9 7 0 8.794533 0.586769 -1.735848 10 6 0 -1.523915 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250648 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970276 15 6 0 0.517466 -1.308912 0.858057 16 6 0 -3.939334 -0.824393 0.434778 17 6 0 -3.439293 -0.162856 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361747 -2.155279 21 6 0 -3.400447 2.371654 1.469799 22 6 0 2.418390 -1.093079 2.364942 23 6 0 -5.660448 -0.795987 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618148 -0.172209 26 6 0 5.138371 -0.425974 1.262437 27 6 0 4.132246 -0.415475 -0.932903 28 6 0 6.369737 -0.127343 0.707189 29 6 0 5.359249 -0.116852 -1.500657 30 6 0 6.491202 0.029708 -0.683634 31 6 0 7.755720 0.335794 -1.260865 32 1 0 -1.480742 -1.969849 1.007720 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755649 0.368900 2.023098 35 1 0 -0.120342 -1.965573 -1.733709 36 1 0 -1.752280 -2.572957 -1.399081 37 1 0 -0.343099 -3.381673 -0.694402 38 1 0 -1.067924 1.334588 -1.263360 39 1 0 -2.718020 0.172071 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105989 -0.185769 -3.169056 42 1 0 -3.784171 1.870332 2.347760 43 1 0 3.092613 -1.056653 3.208757 44 1 0 -3.189260 4.403716 -0.904968 45 1 0 5.064154 -0.542796 2.339071 46 1 0 3.254115 -0.529240 -1.559047 47 1 0 7.242937 -0.013677 1.340669 48 1 0 5.451392 0.004630 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419838 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945224 7 N 5.805430 4.562486 6.340301 2.859829 1.361122 8 N 6.986776 4.557884 5.835090 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619382 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503006 2.910186 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764662 3.432087 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800984 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931856 5.058499 6.174877 4.064824 2.089907 26 C 4.687709 8.734152 12.415699 6.486361 7.792310 27 C 4.985254 8.162595 11.110693 5.013452 7.062868 28 C 6.062620 10.025127 13.530509 7.443753 8.886009 29 C 6.297770 9.529670 12.338187 6.196075 8.251313 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765716 8.563966 10.370421 32 H 2.792845 2.384662 6.102702 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160731 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846318 3.914398 5.431924 3.124689 5.125770 37 H 3.964987 4.650938 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328973 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016961 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638285 2.993189 5.760227 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059640 6.589888 44 H 7.884374 6.061359 6.605169 4.668717 3.130922 45 H 4.404922 8.662805 12.625256 6.917490 7.887824 46 H 4.928049 7.580802 10.212498 4.182399 6.530071 47 H 6.755821 10.860546 14.509655 8.450489 9.722051 48 H 7.127429 10.038846 12.483705 6.421632 8.673994 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151690 13.295648 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328954 4.134775 11.886605 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254448 12.994398 2.566520 17 C 5.484111 3.630268 4.466478 12.256877 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025508 4.697248 14.280863 3.858739 20 C 6.819292 4.602645 4.890934 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194962 4.979749 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567641 25 C 6.594109 1.327918 1.355652 12.343820 4.069052 26 C 3.742678 7.995506 9.863145 4.835585 6.807089 27 C 2.837544 6.984244 9.107195 4.835921 5.722690 28 C 4.879112 8.940688 10.899385 3.515398 7.935420 29 C 4.222036 8.044959 10.217622 3.514480 7.023150 30 C 5.079138 8.970448 11.070265 2.592837 8.037838 31 C 6.469269 10.143878 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902048 1.933723 39 H 5.242481 3.558756 4.831006 11.546991 2.716234 40 H 7.614924 5.836486 5.196894 15.126218 4.719977 41 H 7.550324 5.200331 5.515136 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287105 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604394 4.910120 45 H 4.100917 8.244693 9.945084 5.638848 7.038277 46 H 2.461208 6.384388 8.546406 5.654464 5.008876 47 H 5.844826 9.812659 11.704503 3.497562 8.886346 48 H 4.853919 8.325626 10.558202 3.495618 7.400941 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647653 1.396626 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410252 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687955 8.310176 6.611821 4.721850 27 C 5.227209 6.046802 7.132299 5.283694 4.131877 28 C 7.355722 7.865981 9.434870 7.672175 5.972264 29 C 6.590918 7.326698 8.411077 6.556642 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893807 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708909 6.203342 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752525 8.532480 6.954340 4.842800 46 H 4.582425 5.548929 6.333396 4.472192 3.733568 47 H 8.292701 8.715869 10.397190 8.668038 6.866040 48 H 7.061069 7.838648 8.701077 6.855002 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402409 4.126869 6.925434 4.114318 4.741019 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287801 9.147638 25 C 4.567565 4.128006 7.414802 5.156953 4.759502 26 C 9.124061 9.107345 2.503343 10.490292 10.477611 27 C 8.196840 7.623730 2.482315 9.483274 8.981919 28 C 10.336200 10.121194 3.772431 11.691629 11.500088 29 C 9.524189 8.803316 3.759334 10.793260 10.149287 30 C 10.525038 9.993443 4.270586 11.838558 11.359678 31 C 11.874154 11.218450 5.693911 13.172233 12.572930 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554957 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308340 4.620371 7.162573 3.951301 5.120880 43 H 7.562883 8.271687 2.221480 8.916125 9.540056 44 H 5.448913 4.657662 8.147962 5.913766 5.172895 45 H 9.206978 9.459188 2.733606 10.582730 10.810308 46 H 7.470486 6.707298 2.674824 8.704692 8.043934 47 H 11.248159 11.131652 4.647485 12.615485 12.512233 48 H 9.895992 8.927105 4.628948 11.105774 10.232505 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242292 0.000000 26 C 8.987832 3.009791 11.079725 1.404609 9.261140 27 C 8.383467 3.777861 9.803426 1.404076 8.288668 28 C 10.113508 4.392486 12.197027 2.426404 10.192430 29 C 9.578546 4.954244 11.045006 2.426765 9.313693 30 C 10.390703 5.209824 12.190145 2.806816 10.223976 31 C 11.664532 6.608725 13.464014 4.230153 11.363384 32 H 4.769427 4.220664 4.865481 5.680619 5.927856 33 H 3.261329 3.777208 6.106375 4.773155 3.893322 34 H 2.650004 4.435859 5.188561 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865269 4.714135 5.933335 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187150 40 H 4.582145 8.530581 2.162913 10.014827 5.867921 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874144 4.810138 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764050 8.849785 1.081015 45 H 8.994394 2.702508 11.292811 2.164357 9.474327 46 H 7.865894 4.051424 8.926232 2.148217 7.687770 47 H 10.908166 5.048811 13.172240 3.409707 11.036678 48 H 10.015824 5.899597 11.226522 3.410439 9.561461 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747602 5.238241 6.895628 6.475921 7.220499 34 H 6.981257 6.634794 8.246197 7.954532 8.686311 35 H 6.245104 4.596586 7.173437 5.787746 6.985436 36 H 7.692483 6.284879 8.739826 7.524402 8.674141 37 H 6.527779 5.374378 7.590605 6.620112 7.638410 38 H 6.928011 5.496699 7.831929 6.593296 7.692801 39 H 8.741986 7.057260 9.649950 8.147039 9.392510 40 H 11.161266 10.312498 12.409282 11.648633 12.641715 41 H 11.164352 9.507794 12.112844 10.597619 11.862487 42 H 9.276998 8.868896 10.477787 10.117378 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867775 8.765263 10.700653 9.688519 10.625078 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879994 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652591 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012947 5.811267 6.567303 6.204104 5.484944 42 H 12.187947 4.674236 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190726 5.964662 44 H 11.681919 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829688 5.821938 6.887724 6.744689 46 H 4.593652 5.575170 4.868582 6.223838 3.671583 47 H 2.674519 8.946509 7.721009 9.032531 8.214595 48 H 2.673212 8.049074 7.047584 8.556572 5.969369 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120041 4.649626 2.380133 0.000000 40 H 4.944091 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246827 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550296 5.268853 4.181598 43 H 6.855971 5.696007 6.559568 8.254985 9.370028 44 H 7.140240 8.291999 3.748073 4.555453 6.653484 45 H 8.034869 6.819060 7.355574 9.204821 11.167892 46 H 5.409839 4.671609 4.716070 6.090202 9.581975 47 H 9.745259 8.545926 8.813013 10.686233 13.296656 48 H 7.740748 6.969872 6.781606 8.171282 12.014951 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571463 9.171484 2.215260 10.154340 0.000000 46 H 8.520648 8.399914 4.799604 8.141189 4.297877 47 H 13.147745 11.232133 4.669340 11.549328 2.454356 48 H 10.575806 10.630531 6.335601 9.838760 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679071612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3359 2958. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000004110 -0.000002098 2 9 -0.000000187 -0.000002993 -0.000001984 3 9 0.000000327 0.000001956 -0.000002369 4 8 0.000000140 0.000001809 0.000000687 5 7 -0.000000324 -0.000001554 0.000003084 6 7 0.000000073 -0.000000230 -0.000001201 7 7 -0.000000142 0.000000163 0.000004359 8 7 -0.000000353 -0.000001669 0.000005084 9 7 0.000000248 0.000003327 0.000002331 10 6 0.000000075 0.000000034 -0.000000250 11 6 0.000000083 -0.000000472 -0.000002325 12 6 -0.000000218 -0.000001848 0.000001311 13 6 0.000000150 0.000000562 -0.000000832 14 6 0.000000295 0.000001466 -0.000003762 15 6 -0.000000158 -0.000001411 -0.000001785 16 6 -0.000000113 -0.000001024 -0.000001619 17 6 0.000000196 0.000002608 -0.000000663 18 6 0.000000062 -0.000001475 -0.000000873 19 6 0.000000024 -0.000000554 -0.000002272 20 6 0.000000261 0.000003079 -0.000001042 21 6 -0.000000322 -0.000002608 0.000003484 22 6 -0.000000266 -0.000003647 -0.000001283 23 6 0.000000225 0.000001506 -0.000001879 24 6 -0.000000028 -0.000000495 -0.000000179 25 6 -0.000000234 0.000000088 0.000005488 26 6 -0.000000310 -0.000001744 0.000000178 27 6 0.000000117 0.000001705 0.000000246 28 6 -0.000000132 -0.000000760 0.000000981 29 6 0.000000114 0.000002693 0.000000690 30 6 0.000000110 0.000001492 0.000001116 31 6 0.000000185 0.000002472 0.000001793 32 1 -0.000000028 -0.000001729 -0.000003181 33 1 -0.000000259 -0.000001978 0.000001957 34 1 -0.000000320 -0.000003375 0.000000515 35 1 0.000000363 0.000002729 -0.000002981 36 1 0.000000336 0.000002085 -0.000004181 37 1 0.000000305 0.000001056 -0.000005267 38 1 0.000000067 0.000001915 0.000002164 39 1 0.000000352 0.000003827 0.000000055 40 1 -0.000000032 -0.000001804 -0.000002860 41 1 0.000000462 0.000004695 -0.000000825 42 1 -0.000000450 -0.000004025 0.000002602 43 1 -0.000000404 -0.000004951 -0.000001079 44 1 -0.000000167 0.000001214 0.000006749 45 1 -0.000000287 -0.000003424 0.000000001 46 1 0.000000262 0.000002666 -0.000000212 47 1 -0.000000166 -0.000001696 0.000001192 48 1 0.000000367 0.000004431 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.25064746D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 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-0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 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 0.000008 0.000004 NO Predicted change in Energy=-8.616480D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561667 -1.047578 1.718910 3 9 0 -6.947796 -0.992663 -1.521985 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410091 0.846409 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035237 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371649 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795983 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172202 26 6 0 5.138368 -0.425959 1.262438 27 6 0 4.132250 -0.415490 -0.932904 28 6 0 6.369733 -0.127328 0.707191 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752281 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975991 -1.370743 0.872263 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784170 1.870324 2.347763 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189264 4.403716 -0.904960 45 1 0 5.064148 -0.542768 2.339073 46 1 0 3.254121 -0.529267 -1.559050 47 1 0 7.242931 -0.013650 1.340672 48 1 0 5.451398 0.004602 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419832 6.053673 2.984278 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945224 7 N 5.805429 4.562481 6.340300 2.859830 1.361122 8 N 6.986773 4.557875 5.835085 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312957 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432079 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058492 6.174874 4.064825 2.089907 26 C 4.687709 8.734150 12.415696 6.486356 7.792301 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886001 29 C 6.297770 9.529673 12.338190 6.196080 8.251321 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784568 14.765717 8.563968 10.370422 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899674 2.520366 5.199144 36 H 4.846318 3.914403 5.431924 3.124688 5.125770 37 H 3.964988 4.650943 7.072076 3.841345 5.918626 38 H 5.097642 4.559320 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878972 40 H 6.954292 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993179 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589885 44 H 7.884373 6.061352 6.605164 4.668719 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887807 46 H 4.928049 7.580807 10.212503 4.182412 6.530088 47 H 6.755821 10.860543 14.509652 8.450483 9.722039 48 H 7.127429 10.038850 12.483710 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134772 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944993 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254441 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697241 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512925 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995498 9.863135 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722693 28 C 4.879112 8.940681 10.899377 3.515398 7.935416 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036440 4.123124 9.902050 1.933723 39 H 5.242481 3.558760 4.831009 11.546993 2.716234 40 H 7.614925 5.836481 5.196885 15.126219 4.719978 41 H 7.550323 5.200333 5.515137 13.995552 4.713481 42 H 6.480817 3.238618 2.156113 13.287106 3.897774 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244676 9.945066 5.638848 7.038270 46 H 2.461208 6.384410 8.546426 5.654465 5.008885 47 H 5.844826 9.812646 11.704489 3.497562 8.886341 48 H 4.853919 8.325644 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647655 1.396627 3.591318 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652858 6.155624 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160035 6.687947 8.310172 6.611824 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708906 6.203339 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715858 10.397186 8.668042 6.866040 48 H 7.061069 7.838657 8.701083 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126870 6.925433 4.114312 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147638 25 C 4.567560 4.128007 7.414803 5.156948 4.759502 26 C 9.124059 9.107342 2.503343 10.490289 10.477608 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793263 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777306 4.084654 5.553790 4.932705 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554960 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308334 4.620371 7.162571 3.951295 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657663 8.147963 5.913760 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248155 11.131648 4.647485 12.615482 12.512229 48 H 9.895997 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383476 3.777860 9.803429 1.404076 8.288681 28 C 10.113500 4.392486 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045009 2.426765 9.313706 30 C 10.390703 5.209824 12.190145 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582138 8.530580 2.162912 10.014828 5.867914 41 H 5.564916 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874141 4.810134 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849787 1.081015 45 H 8.994376 2.702508 11.292806 2.164357 9.474309 46 H 7.865910 4.051424 8.926237 2.148217 7.687792 47 H 10.908153 5.048811 13.172236 3.409707 11.036664 48 H 10.015838 5.899597 11.226527 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238248 6.895620 6.475926 7.220498 34 H 6.981247 6.634797 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527785 5.374372 7.590610 6.620108 7.638411 38 H 6.928005 5.496708 7.831924 6.593305 7.692803 39 H 8.741982 7.057264 9.649947 8.147043 9.392511 40 H 11.161264 10.312501 12.409280 11.648636 12.641716 41 H 11.164349 9.507798 12.112841 10.597623 11.862488 42 H 9.276989 8.868902 10.477778 10.117384 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765278 10.700646 9.688533 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012948 5.811265 6.567304 6.204107 5.484942 42 H 12.187947 4.674232 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821922 6.887710 6.744693 46 H 4.593653 5.575168 4.868596 6.223845 3.671577 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182860 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268855 4.181590 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748075 4.555457 6.653476 45 H 8.034873 6.819070 7.355563 9.204814 11.167888 46 H 5.409834 4.671597 4.716088 6.090210 9.581980 47 H 9.745262 8.545934 8.813005 10.686229 13.296653 48 H 7.740745 6.969864 6.781620 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571458 9.171467 2.215261 10.154322 0.000000 46 H 8.520655 8.399927 4.799604 8.141214 4.297877 47 H 13.147741 11.232121 4.669340 11.549315 2.454356 48 H 10.575812 10.630542 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680560901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000317 -0.000004121 -0.000002112 2 9 -0.000000159 -0.000003011 -0.000002010 3 9 0.000000376 0.000001966 -0.000002359 4 8 0.000000145 0.000001801 0.000000672 5 7 -0.000000402 -0.000001595 0.000003230 6 7 -0.000000011 -0.000000257 -0.000001231 7 7 -0.000000036 0.000000181 0.000004235 8 7 -0.000000303 -0.000001733 0.000005155 9 7 0.000000357 0.000003330 0.000002283 10 6 0.000000133 0.000000056 -0.000000258 11 6 0.000000153 -0.000000521 -0.000002285 12 6 -0.000000211 -0.000001863 0.000001291 13 6 0.000000164 0.000000553 -0.000000756 14 6 0.000000283 0.000001465 -0.000003768 15 6 -0.000000176 -0.000001362 -0.000001776 16 6 -0.000000172 -0.000001032 -0.000001590 17 6 0.000000143 0.000002616 -0.000000755 18 6 0.000000120 -0.000001454 -0.000000863 19 6 0.000000050 -0.000000536 -0.000002313 20 6 0.000000242 0.000003071 -0.000001016 21 6 -0.000000386 -0.000002563 0.000003400 22 6 -0.000000276 -0.000003637 -0.000001271 23 6 0.000000179 0.000001484 -0.000001879 24 6 0.000000010 -0.000000496 -0.000000174 25 6 -0.000000301 0.000000110 0.000005512 26 6 -0.000000326 -0.000001724 0.000000139 27 6 0.000000159 0.000001697 0.000000226 28 6 -0.000000126 -0.000000753 0.000000974 29 6 0.000000152 0.000002685 0.000000722 30 6 0.000000239 0.000001510 0.000001027 31 6 -0.000000166 0.000002432 0.000001953 32 1 -0.000000037 -0.000001728 -0.000003181 33 1 -0.000000258 -0.000001978 0.000001948 34 1 -0.000000322 -0.000003367 0.000000518 35 1 0.000000361 0.000002728 -0.000002980 36 1 0.000000345 0.000002085 -0.000004180 37 1 0.000000300 0.000001062 -0.000005268 38 1 0.000000067 0.000001939 0.000002159 39 1 0.000000376 0.000003834 0.000000070 40 1 -0.000000022 -0.000001804 -0.000002853 41 1 0.000000470 0.000004698 -0.000000832 42 1 -0.000000437 -0.000003983 0.000002591 43 1 -0.000000383 -0.000004954 -0.000001063 44 1 -0.000000157 0.000001202 0.000006749 45 1 -0.000000282 -0.000003443 0.000000009 46 1 0.000000267 0.000002681 -0.000000221 47 1 -0.000000179 -0.000001707 0.000001179 48 1 0.000000357 0.000004437 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000033 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 Trust test= 0.00D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.56340371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 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D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.809206D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947797 -0.992664 -1.521981 4 8 0 -0.807760 0.398527 -1.194514 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938695 3.410092 0.846406 9 7 0 8.794535 0.586769 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765945 -0.361745 -2.155277 21 6 0 -3.400446 2.371651 1.469801 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188868 24 6 0 3.998590 -0.576511 0.455490 25 6 0 -3.068675 3.618147 -0.172206 26 6 0 5.138368 -0.425963 1.262439 27 6 0 4.132250 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755721 0.335794 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150085 1.200259 34 1 0 -1.755645 0.368899 2.023097 35 1 0 -0.120341 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067926 1.334589 -1.263361 39 1 0 -2.718022 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872266 41 1 0 -5.105993 -0.185766 -3.169054 42 1 0 -3.784169 1.870327 2.347761 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189263 4.403716 -0.904964 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242932 -0.013658 1.340673 48 1 0 5.451398 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429634 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835085 4.799753 2.196674 9 N 9.349130 12.933758 15.822812 9.619384 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386895 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841857 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735891 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764660 3.432083 5.731761 4.208778 1.345629 22 C 1.710343 6.015020 10.141188 5.030175 5.800983 23 C 7.481183 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679557 11.131351 5.174381 6.776870 25 C 6.931855 5.058496 6.174874 4.064825 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792303 27 C 4.985254 8.162596 11.110697 5.013458 7.062874 28 C 6.062620 10.025124 13.530508 7.443752 8.886002 29 C 6.297770 9.529671 12.338191 6.196080 8.251318 30 C 6.763654 10.391964 13.503881 7.326110 9.099923 31 C 8.182346 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169612 3.894517 7.417912 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431926 3.124687 5.125770 37 H 3.964987 4.650941 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528264 39 H 6.397224 4.495199 4.500321 2.338708 3.878970 40 H 6.954289 2.578799 2.611469 5.840590 5.016959 41 H 8.319806 5.198065 2.599265 4.766026 5.400988 42 H 5.638282 2.993183 5.760223 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589886 44 H 7.884374 6.061356 6.605165 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917486 7.887811 46 H 4.928049 7.580805 10.212504 4.182410 6.530083 47 H 6.755820 10.860541 14.509653 8.450486 9.722041 48 H 7.127429 10.038848 12.483711 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944992 6.490494 8.878727 2.539523 16 C 5.548920 4.139330 4.254443 12.994398 2.566520 17 C 5.484112 3.630269 4.466476 12.256880 2.548567 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697243 14.280864 3.858740 20 C 6.819294 4.602645 4.890931 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747996 23 C 7.395714 5.194961 4.979744 14.531268 4.325160 24 C 2.452716 6.938484 8.890799 5.399652 5.567640 25 C 6.594110 1.327919 1.355652 12.343823 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807085 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217629 3.514480 7.023152 30 C 5.079138 8.970449 11.070266 2.592837 8.037838 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201937 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848572 2.036439 4.123123 9.902051 1.933723 39 H 5.242483 3.558757 4.831005 11.546996 2.716234 40 H 7.614924 5.836484 5.196888 15.126218 4.719978 41 H 7.550325 5.200331 5.515134 13.995555 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897775 43 H 3.361953 7.264601 8.658627 7.724107 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244681 9.945070 5.638848 7.038271 46 H 2.461208 6.384403 8.546420 5.654464 5.008883 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325639 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895401 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455955 4.380362 2.452265 4.841404 5.842426 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504863 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488344 7.656319 6.313021 31 C 8.920860 9.493142 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426280 5.354585 7.007307 42 H 4.941454 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582426 5.548937 6.333403 4.472188 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838654 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925433 4.114314 4.741016 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386595 24 C 7.941821 7.779547 1.463872 9.287801 9.147639 25 C 4.567562 4.128005 7.414803 5.156950 4.759500 26 C 9.124058 9.107344 2.503343 10.490289 10.477610 27 C 8.196842 7.623735 2.482315 9.483277 8.981924 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803321 3.759333 10.793262 10.149292 30 C 10.525038 9.993446 4.270586 11.838559 11.359681 31 C 11.874154 11.218453 5.693911 13.172233 12.572934 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777309 4.084654 5.553790 4.932708 36 H 3.347199 2.967316 5.334159 4.130796 3.813587 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082752 3.412961 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308336 4.620370 7.162571 3.951296 5.120877 43 H 7.562880 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913762 5.172894 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707306 2.674824 8.704697 8.043942 47 H 11.248155 11.131651 4.647484 12.615482 12.512232 48 H 9.895996 8.927112 4.628948 11.105778 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218759 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383473 3.777860 9.803430 1.404076 8.288677 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578551 4.954243 11.045010 2.426765 9.313702 30 C 10.390702 5.209823 12.190146 2.806816 10.223978 31 C 11.664531 6.608724 13.464016 4.230153 11.363387 32 H 4.769425 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773153 3.893322 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504528 36 H 5.949461 5.809682 4.298325 6.363784 6.447315 37 H 6.865267 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586819 5.063216 5.681226 3.226183 39 H 4.610773 7.203548 3.373312 7.386088 4.187151 40 H 4.582140 8.530578 2.162912 10.014826 5.867917 41 H 5.564913 9.384276 2.144976 9.807315 5.253715 42 H 1.081380 6.874141 4.810134 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764047 8.849786 1.081015 45 H 8.994380 2.702508 11.292806 2.164357 9.474314 46 H 7.865905 4.051424 8.926238 2.148217 7.687786 47 H 10.908155 5.048811 13.172238 3.409707 11.036668 48 H 10.015834 5.899597 11.226528 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238245 6.895621 6.475923 7.220497 34 H 6.981248 6.634795 8.246189 7.954532 8.686307 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527783 5.374374 7.590610 6.620110 7.638411 38 H 6.928008 5.496707 7.831927 6.593303 7.692804 39 H 8.741985 7.057266 9.649950 8.147046 9.392514 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164352 9.507800 12.112844 10.597625 11.862491 42 H 9.276990 8.868900 10.477779 10.117381 10.870165 43 H 2.893275 4.318019 4.226227 5.310314 5.280274 44 H 9.867769 8.765274 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465574 39 H 10.550980 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567303 6.204105 5.484946 42 H 12.187945 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190721 5.964662 44 H 11.681923 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821926 6.887712 6.744692 46 H 4.593652 5.575169 4.868591 6.223842 3.671579 47 H 2.674519 8.946510 7.721000 9.032521 8.214597 48 H 2.673212 8.049073 7.047590 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480942 6.246826 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268852 4.181592 43 H 6.855971 5.696007 6.559570 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555453 6.653480 45 H 8.034872 6.819067 7.355567 9.204818 11.167887 46 H 5.409836 4.671601 4.716084 6.090211 9.581979 47 H 9.745261 8.545932 8.813008 10.686232 13.296652 48 H 7.740746 6.969867 6.781617 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571460 9.171470 2.215260 10.154327 0.000000 46 H 8.520657 8.399922 4.799604 8.141207 4.297877 47 H 13.147745 11.232122 4.669340 11.549318 2.454356 48 H 10.575814 10.630538 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680637127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000004107 -0.000002003 2 9 -0.000000199 -0.000002995 -0.000002010 3 9 0.000000219 0.000001941 -0.000002399 4 8 0.000000120 0.000001828 0.000000728 5 7 -0.000000234 -0.000001543 0.000003006 6 7 0.000000047 -0.000000228 -0.000001256 7 7 -0.000000220 0.000000166 0.000004401 8 7 -0.000000396 -0.000001590 0.000005046 9 7 0.000000074 0.000003284 0.000002412 10 6 -0.000000043 0.000000042 -0.000000283 11 6 0.000000034 -0.000000481 -0.000002359 12 6 -0.000000223 -0.000001846 0.000001299 13 6 0.000000034 0.000000535 -0.000000900 14 6 0.000000278 0.000001471 -0.000003779 15 6 0.000000006 -0.000001377 -0.000001837 16 6 0.000000061 -0.000000958 -0.000001731 17 6 0.000000301 0.000002592 -0.000000482 18 6 -0.000000160 -0.000001518 -0.000000854 19 6 0.000000051 -0.000000575 -0.000002176 20 6 0.000000365 0.000003114 -0.000001092 21 6 -0.000000302 -0.000002636 0.000003491 22 6 -0.000000279 -0.000003656 -0.000001219 23 6 0.000000195 0.000001500 -0.000001893 24 6 -0.000000074 -0.000000508 -0.000000180 25 6 -0.000000163 0.000000032 0.000005491 26 6 -0.000000174 -0.000001728 0.000000239 27 6 0.000000108 0.000001726 0.000000115 28 6 -0.000000115 -0.000000779 0.000001027 29 6 0.000000071 0.000002705 0.000000660 30 6 -0.000000058 0.000001447 0.000001221 31 6 0.000000589 0.000002572 0.000001610 32 1 -0.000000022 -0.000001741 -0.000003168 33 1 -0.000000253 -0.000001968 0.000001966 34 1 -0.000000315 -0.000003381 0.000000517 35 1 0.000000360 0.000002725 -0.000002970 36 1 0.000000359 0.000002090 -0.000004170 37 1 0.000000309 0.000001048 -0.000005264 38 1 0.000000093 0.000001908 0.000002150 39 1 0.000000321 0.000003812 0.000000082 40 1 -0.000000057 -0.000001813 -0.000002844 41 1 0.000000442 0.000004695 -0.000000844 42 1 -0.000000483 -0.000004040 0.000002654 43 1 -0.000000412 -0.000004953 -0.000001074 44 1 -0.000000175 0.000001216 0.000006755 45 1 -0.000000293 -0.000003427 0.000000027 46 1 0.000000252 0.000002659 -0.000000212 47 1 -0.000000166 -0.000001689 0.000001171 48 1 0.000000382 0.000004428 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000031 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 Trust test= 0.00D+00 RLast= 8.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.34543828D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 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 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.621047D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047579 1.718910 3 9 0 -6.947796 -0.992664 -1.521984 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410091 0.846409 9 7 0 8.794535 0.586767 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970281 15 6 0 0.517466 -1.308913 0.858054 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121278 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371650 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795984 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172203 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415490 -0.932904 28 6 0 6.369734 -0.127329 0.707192 29 6 0 5.359254 -0.116867 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120342 -1.965570 -1.733713 36 1 0 -1.752280 -2.572954 -1.399087 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872264 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189265 4.403716 -0.904960 45 1 0 5.064148 -0.542769 2.339073 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242931 -0.013652 1.340673 48 1 0 5.451399 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053673 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340299 2.859830 1.361122 8 N 6.986773 4.557876 5.835086 4.799753 2.196674 9 N 9.349131 12.933760 15.822811 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174381 6.776870 25 C 6.931854 5.058493 6.174874 4.064825 2.089907 26 C 4.687708 8.734149 12.415696 6.486357 7.792301 27 C 4.985254 8.162598 11.110696 5.013459 7.062877 28 C 6.062620 10.025125 13.530507 7.443751 8.886002 29 C 6.297770 9.529672 12.338191 6.196081 8.251321 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765718 8.563969 10.370423 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199144 36 H 4.846318 3.914403 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638280 2.993180 5.760224 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061353 6.605165 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887808 46 H 4.928049 7.580807 10.212504 4.182412 6.530088 47 H 6.755821 10.860543 14.509652 8.450484 9.722040 48 H 7.127429 10.038850 12.483711 6.421642 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944993 6.490495 8.878728 2.539523 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697242 14.280865 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531267 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343826 4.069052 26 C 3.742677 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222036 8.044971 10.217633 3.514481 7.023153 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036440 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831008 11.546994 2.716234 40 H 7.614924 5.836482 5.196886 15.126219 4.719978 41 H 7.550324 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897774 43 H 3.361953 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244677 9.945066 5.638848 7.038270 46 H 2.461208 6.384410 8.546426 5.654465 5.008885 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325645 10.558220 3.495619 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310172 6.611823 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548940 6.333404 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838657 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126869 6.925433 4.114313 4.741018 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567561 4.128006 7.414803 5.156948 4.759501 26 C 9.124058 9.107342 2.503343 10.490289 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121193 3.772430 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412961 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951295 5.120879 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448908 4.657663 8.147964 5.913761 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248155 11.131649 4.647485 12.615482 12.512230 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242294 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261132 27 C 8.383476 3.777860 9.803430 1.404076 8.288681 28 C 10.113500 4.392485 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045010 2.426765 9.313706 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664533 6.608725 13.464016 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435854 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386086 4.187153 40 H 4.582138 8.530579 2.162912 10.014827 5.867915 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874140 4.810135 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849788 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865910 4.051424 8.926238 2.148217 7.687792 47 H 10.908154 5.048811 13.172237 3.409708 11.036666 48 H 10.015839 5.899597 11.226528 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238248 6.895620 6.475926 7.220498 34 H 6.981247 6.634797 8.246189 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620107 7.638410 38 H 6.928006 5.496709 7.831926 6.593305 7.692804 39 H 8.741982 7.057264 9.649948 8.147044 9.392512 40 H 11.161263 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507798 12.112842 10.597624 11.862489 42 H 9.276989 8.868902 10.477779 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765278 10.700647 9.688534 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681926 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821923 6.887710 6.744693 46 H 4.593653 5.575168 4.868596 6.223845 3.671577 47 H 2.674519 8.946510 7.720998 9.032520 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559569 8.254985 9.370026 44 H 7.140238 8.291999 3.748075 4.555456 6.653477 45 H 8.034873 6.819069 7.355564 9.204815 11.167888 46 H 5.409834 4.671598 4.716088 6.090211 9.581980 47 H 9.745262 8.545933 8.813006 10.686230 13.296653 48 H 7.740745 6.969864 6.781621 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571458 9.171467 2.215261 10.154323 0.000000 46 H 8.520656 8.399927 4.799604 8.141214 4.297877 47 H 13.147742 11.232121 4.669340 11.549316 2.454356 48 H 10.575813 10.630542 6.335601 9.838785 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680376765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2645 2159. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000004121 -0.000002027 2 9 -0.000000184 -0.000003013 -0.000001995 3 9 0.000000252 0.000001945 -0.000002387 4 8 0.000000133 0.000001833 0.000000697 5 7 -0.000000241 -0.000001552 0.000003011 6 7 0.000000018 -0.000000250 -0.000001235 7 7 -0.000000168 0.000000189 0.000004351 8 7 -0.000000366 -0.000001615 0.000005062 9 7 0.000000213 0.000003304 0.000002349 10 6 -0.000000007 0.000000046 -0.000000272 11 6 0.000000030 -0.000000492 -0.000002338 12 6 -0.000000225 -0.000001866 0.000001303 13 6 0.000000059 0.000000549 -0.000000874 14 6 0.000000279 0.000001464 -0.000003778 15 6 -0.000000033 -0.000001353 -0.000001847 16 6 0.000000019 -0.000000964 -0.000001713 17 6 0.000000270 0.000002590 -0.000000532 18 6 -0.000000146 -0.000001511 -0.000000851 19 6 0.000000038 -0.000000572 -0.000002193 20 6 0.000000337 0.000003107 -0.000001084 21 6 -0.000000382 -0.000002613 0.000003500 22 6 -0.000000273 -0.000003647 -0.000001206 23 6 0.000000209 0.000001500 -0.000001896 24 6 -0.000000030 -0.000000499 -0.000000181 25 6 -0.000000191 0.000000013 0.000005524 26 6 -0.000000077 -0.000001697 0.000000235 27 6 0.000000193 0.000001736 0.000000027 28 6 -0.000000071 -0.000000728 0.000000733 29 6 0.000000332 0.000002722 0.000000826 30 6 0.000000118 0.000001483 0.000001126 31 6 -0.000000071 0.000002439 0.000001906 32 1 -0.000000024 -0.000001736 -0.000003172 33 1 -0.000000253 -0.000001973 0.000001958 34 1 -0.000000318 -0.000003370 0.000000521 35 1 0.000000362 0.000002727 -0.000002973 36 1 0.000000359 0.000002088 -0.000004171 37 1 0.000000307 0.000001055 -0.000005264 38 1 0.000000088 0.000001907 0.000002163 39 1 0.000000326 0.000003819 0.000000071 40 1 -0.000000049 -0.000001811 -0.000002850 41 1 0.000000443 0.000004695 -0.000000841 42 1 -0.000000466 -0.000004014 0.000002636 43 1 -0.000000387 -0.000004952 -0.000001070 44 1 -0.000000169 0.000001203 0.000006760 45 1 -0.000000319 -0.000003444 0.000000043 46 1 0.000000231 0.000002666 -0.000000203 47 1 -0.000000230 -0.000001711 0.000001172 48 1 0.000000337 0.000004425 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000021 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 Trust test= 0.00D+00 RLast= 7.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.58356977D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 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0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.077710D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561665 -1.047581 1.718910 3 9 0 -6.947797 -0.992665 -1.521983 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867203 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090157 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155278 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418389 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188869 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369734 -0.127333 0.707192 29 6 0 5.359253 -0.116862 -1.500657 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067926 1.334589 -1.263360 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975989 -1.370746 0.872264 41 1 0 -5.105991 -0.185767 -3.169055 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403716 -0.904963 45 1 0 5.064149 -0.542777 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242932 -0.013659 1.340672 48 1 0 5.451397 0.004611 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533210 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776870 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734149 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443752 8.886004 29 C 6.297770 9.529671 12.338191 6.196079 8.251318 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784566 14.765718 8.563968 10.370422 32 H 2.792845 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016960 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993184 5.760224 4.855195 2.130670 43 H 2.443860 6.819027 11.099270 6.059640 6.589886 44 H 7.884373 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917486 7.887812 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038848 12.483710 6.421640 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466478 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567640 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995501 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123123 9.902051 1.933723 39 H 5.242482 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196889 15.126218 4.719977 41 H 7.550325 5.200332 5.515135 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244682 9.945071 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654464 5.008882 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313021 31 C 8.920860 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582426 5.548937 6.333402 4.472188 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838654 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414803 5.156950 4.759501 26 C 9.124059 9.107344 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620371 7.162571 3.951297 5.120879 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261134 27 C 8.383473 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188561 6.038413 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063216 5.681226 3.226183 39 H 4.610774 7.203547 3.373312 7.386087 4.187151 40 H 4.582141 8.530579 2.162912 10.014827 5.867918 41 H 5.564914 9.384276 2.144977 9.807314 5.253716 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474315 46 H 7.865905 4.051424 8.926237 2.148217 7.687786 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015834 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238245 6.895622 6.475924 7.220498 34 H 6.981250 6.634796 8.246191 7.954533 8.686309 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374374 7.590609 6.620109 7.638410 38 H 6.928008 5.496706 7.831927 6.593303 7.692803 39 H 8.741984 7.057264 9.649950 8.147044 9.392513 40 H 11.161263 10.312500 12.409280 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276991 8.868900 10.477781 10.117382 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765274 10.700649 9.688529 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741025 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811265 6.567303 6.204105 5.484945 42 H 12.187947 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681923 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593652 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047591 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559569 8.254986 9.370026 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034871 6.819067 7.355567 9.204817 11.167888 46 H 5.409836 4.671601 4.716083 6.090210 9.581978 47 H 9.745261 8.545931 8.813008 10.686232 13.296653 48 H 7.740746 6.969866 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520655 8.399923 4.799604 8.141207 4.297877 47 H 13.147744 11.232124 4.669340 11.549320 2.454356 48 H 10.575813 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680092535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004113 -0.000002012 2 9 -0.000000194 -0.000003002 -0.000001985 3 9 0.000000249 0.000001945 -0.000002390 4 8 0.000000129 0.000001819 0.000000706 5 7 -0.000000224 -0.000001563 0.000003018 6 7 0.000000047 -0.000000231 -0.000001221 7 7 -0.000000196 0.000000186 0.000004365 8 7 -0.000000343 -0.000001620 0.000005038 9 7 0.000000141 0.000003298 0.000002382 10 6 -0.000000006 0.000000032 -0.000000269 11 6 0.000000031 -0.000000478 -0.000002347 12 6 -0.000000213 -0.000001867 0.000001303 13 6 0.000000073 0.000000549 -0.000000886 14 6 0.000000285 0.000001470 -0.000003776 15 6 -0.000000009 -0.000001373 -0.000001853 16 6 0.000000009 -0.000000972 -0.000001710 17 6 0.000000274 0.000002595 -0.000000528 18 6 -0.000000148 -0.000001514 -0.000000880 19 6 0.000000033 -0.000000572 -0.000002199 20 6 0.000000330 0.000003103 -0.000001080 21 6 -0.000000378 -0.000002593 0.000003500 22 6 -0.000000272 -0.000003654 -0.000001220 23 6 0.000000219 0.000001504 -0.000001893 24 6 -0.000000053 -0.000000503 -0.000000176 25 6 -0.000000214 0.000000039 0.000005524 26 6 -0.000000141 -0.000001716 0.000000249 27 6 0.000000127 0.000001725 0.000000081 28 6 -0.000000107 -0.000000754 0.000000894 29 6 0.000000184 0.000002709 0.000000733 30 6 0.000000024 0.000001466 0.000001181 31 6 0.000000324 0.000002512 0.000001728 32 1 -0.000000022 -0.000001739 -0.000003169 33 1 -0.000000249 -0.000001970 0.000001963 34 1 -0.000000321 -0.000003378 0.000000523 35 1 0.000000361 0.000002727 -0.000002972 36 1 0.000000353 0.000002088 -0.000004173 37 1 0.000000307 0.000001052 -0.000005265 38 1 0.000000083 0.000001915 0.000002156 39 1 0.000000328 0.000003819 0.000000069 40 1 -0.000000049 -0.000001810 -0.000002851 41 1 0.000000445 0.000004694 -0.000000837 42 1 -0.000000467 -0.000004035 0.000002636 43 1 -0.000000398 -0.000004952 -0.000001073 44 1 -0.000000168 0.000001206 0.000006759 45 1 -0.000000310 -0.000003435 0.000000029 46 1 0.000000240 0.000002662 -0.000000201 47 1 -0.000000192 -0.000001701 0.000001183 48 1 0.000000356 0.000004428 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000012 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 Trust test= 0.00D+00 RLast= 8.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.02237054D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 -0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 -0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.938017D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418389 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618147 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116865 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388571 1.150085 1.200261 34 1 0 -1.755646 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784170 1.870326 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403716 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254121 -0.529263 -1.559050 47 1 0 7.242932 -0.013655 1.340672 48 1 0 5.451398 0.004606 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760225 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887810 46 H 4.928049 7.580806 10.212503 4.182411 6.530086 47 H 6.755821 10.860543 14.509652 8.450485 9.722041 48 H 7.127429 10.038850 12.483710 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343825 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222036 8.044969 10.217632 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719978 41 H 7.550324 5.200332 5.515137 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325643 10.558218 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548939 6.333403 4.472186 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567562 4.128007 7.414803 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162571 3.951296 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206973 9.459183 2.733605 10.582725 10.810304 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512230 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242293 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261133 27 C 8.383475 3.777860 9.803429 1.404076 8.288679 28 C 10.113501 4.392485 12.197025 2.426404 10.192424 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386086 4.187153 40 H 4.582139 8.530580 2.162912 10.014827 5.867916 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994379 2.702508 11.292806 2.164357 9.474312 46 H 7.865908 4.051424 8.926237 2.148217 7.687790 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015837 5.899597 11.226527 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238247 6.895622 6.475925 7.220498 34 H 6.981249 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590609 6.620108 7.638410 38 H 6.928006 5.496708 7.831926 6.593304 7.692803 39 H 8.741983 7.057264 9.649948 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112842 10.597623 11.862489 42 H 9.276990 8.868902 10.477780 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765276 10.700648 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012949 5.811265 6.567304 6.204106 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190721 5.964662 44 H 11.681925 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821925 6.887712 6.744692 46 H 4.593653 5.575169 4.868594 6.223845 3.671578 47 H 2.674519 8.946510 7.721000 9.032522 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748075 4.555456 6.653479 45 H 8.034872 6.819068 7.355565 9.204815 11.167888 46 H 5.409834 4.671599 4.716086 6.090210 9.581979 47 H 9.745261 8.545932 8.813007 10.686230 13.296653 48 H 7.740745 6.969865 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571459 9.171470 2.215261 10.154325 0.000000 46 H 8.520655 8.399925 4.799604 8.141211 4.297877 47 H 13.147742 11.232123 4.669340 11.549317 2.454356 48 H 10.575812 10.630541 6.335601 9.838781 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680069573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000004125 -0.000001972 2 9 -0.000000185 -0.000003016 -0.000001978 3 9 0.000000205 0.000001938 -0.000002400 4 8 0.000000134 0.000001836 0.000000714 5 7 -0.000000118 -0.000001580 0.000002939 6 7 -0.000000004 -0.000000250 -0.000001230 7 7 -0.000000206 0.000000214 0.000004347 8 7 -0.000000328 -0.000001578 0.000004981 9 7 0.000000149 0.000003290 0.000002380 10 6 -0.000000051 0.000000027 -0.000000279 11 6 -0.000000013 -0.000000479 -0.000002356 12 6 -0.000000213 -0.000001884 0.000001297 13 6 0.000000036 0.000000551 -0.000000904 14 6 0.000000275 0.000001467 -0.000003783 15 6 0.000000081 -0.000001331 -0.000001908 16 6 0.000000062 -0.000000939 -0.000001771 17 6 0.000000307 0.000002584 -0.000000468 18 6 -0.000000322 -0.000001542 -0.000000892 19 6 0.000000042 -0.000000583 -0.000002150 20 6 0.000000368 0.000003119 -0.000001100 21 6 -0.000000470 -0.000002555 0.000003526 22 6 -0.000000272 -0.000003655 -0.000001136 23 6 0.000000224 0.000001506 -0.000001905 24 6 -0.000000053 -0.000000504 -0.000000175 25 6 -0.000000219 -0.000000026 0.000005596 26 6 0.000000096 -0.000001675 0.000000317 27 6 0.000000200 0.000001757 -0.000000131 28 6 -0.000000040 -0.000000708 0.000000544 29 6 0.000000484 0.000002749 0.000000914 30 6 0.000000108 0.000001479 0.000001160 31 6 -0.000000106 0.000002428 0.000001918 32 1 -0.000000022 -0.000001740 -0.000003165 33 1 -0.000000250 -0.000001967 0.000001963 34 1 -0.000000323 -0.000003374 0.000000534 35 1 0.000000361 0.000002726 -0.000002969 36 1 0.000000365 0.000002088 -0.000004168 37 1 0.000000309 0.000001052 -0.000005262 38 1 0.000000089 0.000001911 0.000002158 39 1 0.000000309 0.000003814 0.000000076 40 1 -0.000000058 -0.000001814 -0.000002848 41 1 0.000000436 0.000004694 -0.000000842 42 1 -0.000000474 -0.000004045 0.000002672 43 1 -0.000000379 -0.000004951 -0.000001061 44 1 -0.000000162 0.000001189 0.000006769 45 1 -0.000000344 -0.000003453 0.000000064 46 1 0.000000204 0.000002660 -0.000000189 47 1 -0.000000271 -0.000001720 0.000001178 48 1 0.000000308 0.000004419 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002017 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 0.000000043 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 Trust test= 0.00D+00 RLast= 5.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.07641914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.153964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590384 2 9 0 -3.561666 -1.047583 1.718910 3 9 0 -6.947796 -0.992668 -1.521985 4 8 0 -0.807760 0.398526 -1.194512 5 7 0 -2.257176 1.996788 0.867201 6 7 0 1.600883 -1.023177 0.196059 7 7 0 -2.030859 2.790810 -0.214908 8 7 0 -3.938694 3.410096 0.846401 9 7 0 8.794533 0.586770 -1.735848 10 6 0 -1.523915 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250648 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386747 -0.484977 14 6 0 -0.760110 -2.410689 -0.970276 15 6 0 0.517466 -1.308912 0.858057 16 6 0 -3.939334 -0.824393 0.434778 17 6 0 -3.439293 -0.162856 -1.786855 18 6 0 2.690351 -0.894904 1.029997 19 6 0 -5.271853 -1.035242 0.121277 20 6 0 -4.765943 -0.361748 -2.155279 21 6 0 -3.400446 2.371654 1.469799 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660448 -0.795987 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618148 -0.172210 26 6 0 5.138372 -0.425976 1.262437 27 6 0 4.132246 -0.415473 -0.932902 28 6 0 6.369737 -0.127344 0.707189 29 6 0 5.359249 -0.116850 -1.500657 30 6 0 6.491202 0.029708 -0.683634 31 6 0 7.755719 0.335795 -1.260865 32 1 0 -1.480742 -1.969849 1.007720 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755649 0.368900 2.023098 35 1 0 -0.120342 -1.965574 -1.733709 36 1 0 -1.752280 -2.572957 -1.399081 37 1 0 -0.343099 -3.381673 -0.694401 38 1 0 -1.067924 1.334588 -1.263360 39 1 0 -2.718020 0.172070 -2.524616 40 1 0 -5.975990 -1.370749 0.872263 41 1 0 -5.105989 -0.185769 -3.169056 42 1 0 -3.784171 1.870332 2.347759 43 1 0 3.092613 -1.056653 3.208757 44 1 0 -3.189259 4.403716 -0.904969 45 1 0 5.064155 -0.542799 2.339070 46 1 0 3.254114 -0.529237 -1.559046 47 1 0 7.242937 -0.013680 1.340668 48 1 0 5.451391 0.004633 -2.574813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899500 3.419838 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123537 4.945223 7 N 5.805431 4.562487 6.340301 2.859829 1.361122 8 N 6.986776 4.557885 5.835090 4.799753 2.196674 9 N 9.349130 12.933759 15.822808 9.619381 11.441340 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123595 6.378011 2.386894 3.823055 12 C 3.503006 2.910186 6.372334 2.406376 1.448869 13 C 4.964739 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210510 1.356998 3.592781 3.735890 3.312961 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533213 2.340368 2.347532 4.869817 4.340263 20 C 7.367369 4.114607 2.357881 4.143465 4.581701 21 C 5.764663 3.432088 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800985 23 C 7.481186 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679559 11.131350 5.174379 6.776871 25 C 6.931856 5.058500 6.174877 4.064824 2.089907 26 C 4.687709 8.734153 12.415699 6.486361 7.792311 27 C 4.985254 8.162595 11.110693 5.013451 7.062867 28 C 6.062621 10.025128 13.530509 7.443753 8.886009 29 C 6.297770 9.529670 12.338187 6.196074 8.251311 30 C 6.763654 10.391965 13.503879 7.326108 9.099923 31 C 8.182347 11.784566 14.765715 8.563966 10.370421 32 H 2.792845 2.384662 6.102702 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160732 2.315308 6.432718 3.354458 2.058554 35 H 4.442598 4.960443 6.899674 2.520366 5.199144 36 H 4.846318 3.914398 5.431924 3.124689 5.125770 37 H 3.964987 4.650938 7.072076 3.841345 5.918626 38 H 5.097643 4.559322 6.328973 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878968 40 H 6.954293 2.578799 2.611470 5.840590 5.016962 41 H 8.319808 5.198064 2.599265 4.766026 5.400988 42 H 5.638286 2.993190 5.760227 4.855195 2.130671 43 H 2.443860 6.819029 11.099271 6.059640 6.589888 44 H 7.884374 6.061360 6.605169 4.668717 3.130922 45 H 4.404922 8.662806 12.625256 6.917491 7.887825 46 H 4.928049 7.580801 10.212498 4.182398 6.530069 47 H 6.755821 10.860547 14.509655 8.450489 9.722052 48 H 7.127429 10.038845 12.483704 6.421631 8.673992 6 7 8 9 10 6 N 0.000000 7 N 5.282513 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620550 11.151689 13.295647 0.000000 10 C 3.259664 2.981938 4.402421 10.472066 0.000000 11 C 2.489918 4.477495 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680552 3.328954 4.134775 11.886604 1.529507 14 C 2.976544 5.407493 6.876427 10.043010 2.541865 15 C 1.301415 4.944991 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254448 12.994397 2.566520 17 C 5.484111 3.630268 4.466478 12.256877 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428454 19 C 6.873154 5.025508 4.697248 14.280863 3.858739 20 C 6.819292 4.602645 4.890933 13.600077 3.841631 21 C 6.177426 2.211266 1.325404 12.734971 3.512927 22 C 2.318892 6.444847 7.937069 7.764893 4.747997 23 C 7.395713 5.194962 4.979749 14.531265 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594109 1.327918 1.355652 12.343819 4.069052 26 C 3.742678 7.995507 9.863146 4.835584 6.807089 27 C 2.837544 6.984242 9.107193 4.835921 5.722689 28 C 4.879112 8.940688 10.899386 3.515398 7.935420 29 C 4.222036 8.044957 10.217620 3.514480 7.023149 30 C 5.079138 8.970447 11.070264 2.592837 8.037838 31 C 6.469269 10.143877 12.274005 1.169500 9.363642 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067218 3.309088 3.924178 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902047 1.933723 39 H 5.242481 3.558755 4.831005 11.546991 2.716234 40 H 7.614924 5.836486 5.196895 15.126217 4.719977 41 H 7.550324 5.200331 5.515136 13.995550 4.713481 42 H 6.480819 3.238618 2.156113 13.287105 3.897776 43 H 3.361954 7.264601 8.658628 7.724108 5.755687 44 H 7.321809 2.102270 2.148542 12.604392 4.910120 45 H 4.100917 8.244695 9.945086 5.638847 7.038278 46 H 2.461208 6.384385 8.546404 5.654464 5.008875 47 H 5.844826 9.812659 11.704504 3.497562 8.886346 48 H 4.853919 8.325623 10.558199 3.495618 7.400940 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561829 3.647653 1.396626 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805278 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410253 22 C 3.907405 4.485448 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687956 8.310176 6.611821 4.721850 27 C 5.227209 6.046801 7.132299 5.283695 4.131877 28 C 7.355722 7.865981 9.434870 7.672175 5.972264 29 C 6.590918 7.326698 8.411077 6.556642 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493143 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056048 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744263 3.893807 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941457 2.866094 3.708909 6.203342 5.552557 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752526 8.532481 6.954340 4.842800 46 H 4.582425 5.548927 6.333395 4.472193 3.733568 47 H 8.292701 8.715870 10.397191 8.668037 6.866040 48 H 7.061069 7.838647 8.701076 6.855002 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402409 4.126869 6.925434 4.114318 4.741018 22 C 6.649691 7.239833 1.376705 8.011069 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287801 9.147638 25 C 4.567566 4.128006 7.414802 5.156954 4.759502 26 C 9.124062 9.107345 2.503343 10.490292 10.477612 27 C 8.196839 7.623730 2.482315 9.483274 8.981918 28 C 10.336200 10.121195 3.772431 11.691629 11.500088 29 C 9.524189 8.803316 3.759334 10.793259 10.149286 30 C 10.525038 9.993443 4.270586 11.838558 11.359678 31 C 11.874153 11.218450 5.693911 13.172232 12.572930 32 H 2.772185 3.861450 4.307438 4.003973 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952150 4.199186 4.727618 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554957 4.597897 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308341 4.620371 7.162574 3.951301 5.120880 43 H 7.562883 8.271687 2.221480 8.916125 9.540057 44 H 5.448913 4.657662 8.147962 5.913766 5.172895 45 H 9.206979 9.459189 2.733606 10.582730 10.810309 46 H 7.470486 6.707297 2.674824 8.704691 8.043933 47 H 11.248159 11.131653 4.647485 12.615486 12.512234 48 H 9.895991 8.927104 4.628948 11.105773 10.232504 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.712757 8.830939 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218763 8.242292 0.000000 26 C 8.987833 3.009791 11.079725 1.404609 9.261141 27 C 8.383466 3.777861 9.803426 1.404076 8.288666 28 C 10.113508 4.392486 12.197027 2.426404 10.192430 29 C 9.578545 4.954244 11.045006 2.426765 9.313691 30 C 10.390702 5.209824 12.190144 2.806816 10.223975 31 C 11.664531 6.608724 13.464013 4.230153 11.363383 32 H 4.769427 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777209 6.106375 4.773155 3.893322 34 H 2.650004 4.435859 5.188560 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865269 4.714135 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681224 3.226182 39 H 4.610773 7.203547 3.373312 7.386085 4.187150 40 H 4.582145 8.530581 2.162913 10.014827 5.867922 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874145 4.810138 8.374909 3.149133 43 H 7.545667 1.080707 9.799141 2.937994 8.440743 44 H 3.132634 8.506046 5.764050 8.849784 1.081015 45 H 8.994396 2.702508 11.292811 2.164357 9.474329 46 H 7.865892 4.051424 8.926231 2.148217 7.687767 47 H 10.908167 5.048811 13.172240 3.409707 11.036678 48 H 10.015822 5.899597 11.226521 3.410439 9.561458 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450603 1.423337 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747603 5.238240 6.895628 6.475920 7.220499 34 H 6.981258 6.634794 8.246198 7.954532 8.686311 35 H 6.245104 4.596587 7.173437 5.787747 6.985436 36 H 7.692483 6.284879 8.739826 7.524402 8.674141 37 H 6.527778 5.374379 7.590605 6.620113 7.638410 38 H 6.928011 5.496698 7.831929 6.593295 7.692801 39 H 8.741986 7.057259 9.649950 8.147039 9.392510 40 H 11.161266 10.312498 12.409282 11.648633 12.641715 41 H 11.164352 9.507794 12.112844 10.597619 11.862487 42 H 9.277000 8.868895 10.477787 10.117377 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867776 8.765261 10.700653 9.688516 10.625077 45 H 1.085494 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546912 3.311177 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879993 4.030822 2.562224 3.493755 3.465575 39 H 10.550976 4.312317 4.500840 4.652591 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436887 41 H 13.012946 5.811267 6.567303 6.204104 5.484944 42 H 12.187946 4.674236 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190726 5.964662 44 H 11.681918 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821940 6.887726 6.744689 46 H 4.593652 5.575170 4.868580 6.223837 3.671583 47 H 2.674519 8.946509 7.721010 9.032532 8.214594 48 H 2.673212 8.049074 7.047583 8.556571 5.969370 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120041 4.649627 2.380132 0.000000 40 H 4.944090 6.182856 5.997402 4.953125 0.000000 41 H 4.480943 6.246827 4.716899 2.499150 4.300388 42 H 6.157127 6.977054 4.550296 5.268853 4.181598 43 H 6.855971 5.696006 6.559568 8.254986 9.370028 44 H 7.140239 8.291999 3.748073 4.555452 6.653485 45 H 8.034868 6.819059 7.355575 9.204821 11.167893 46 H 5.409840 4.671611 4.716068 6.090201 9.581974 47 H 9.745258 8.545925 8.813013 10.686234 13.296656 48 H 7.740749 6.969873 6.781604 8.171281 12.014950 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523212 0.000000 44 H 5.464733 4.165596 9.284411 0.000000 45 H 11.571464 9.171486 2.215260 10.154342 0.000000 46 H 8.520648 8.399912 4.799604 8.141186 4.297877 47 H 13.147746 11.232135 4.669340 11.549329 2.454356 48 H 10.575805 10.630529 6.335601 9.838757 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679062809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004109 -0.000002096 2 9 -0.000000190 -0.000002987 -0.000001995 3 9 0.000000308 0.000001953 -0.000002374 4 8 0.000000134 0.000001815 0.000000695 5 7 -0.000000361 -0.000001536 0.000003090 6 7 0.000000078 -0.000000231 -0.000001198 7 7 -0.000000128 0.000000144 0.000004372 8 7 -0.000000362 -0.000001692 0.000005109 9 7 0.000000258 0.000003331 0.000002326 10 6 0.000000056 0.000000027 -0.000000253 11 6 0.000000076 -0.000000465 -0.000002323 12 6 -0.000000218 -0.000001855 0.000001311 13 6 0.000000133 0.000000557 -0.000000832 14 6 0.000000295 0.000001467 -0.000003762 15 6 -0.000000156 -0.000001413 -0.000001788 16 6 -0.000000083 -0.000001014 -0.000001640 17 6 0.000000224 0.000002606 -0.000000625 18 6 0.000000080 -0.000001470 -0.000000874 19 6 0.000000025 -0.000000555 -0.000002267 20 6 0.000000262 0.000003082 -0.000001052 21 6 -0.000000299 -0.000002616 0.000003486 22 6 -0.000000267 -0.000003647 -0.000001295 23 6 0.000000228 0.000001502 -0.000001866 24 6 -0.000000025 -0.000000493 -0.000000176 25 6 -0.000000230 0.000000102 0.000005472 26 6 -0.000000348 -0.000001751 0.000000169 27 6 0.000000096 0.000001698 0.000000284 28 6 -0.000000156 -0.000000774 0.000001087 29 6 0.000000019 0.000002680 0.000000629 30 6 0.000000089 0.000001487 0.000001134 31 6 0.000000306 0.000002498 0.000001739 32 1 -0.000000021 -0.000001728 -0.000003183 33 1 -0.000000259 -0.000001975 0.000001958 34 1 -0.000000316 -0.000003371 0.000000505 35 1 0.000000362 0.000002726 -0.000002980 36 1 0.000000341 0.000002085 -0.000004179 37 1 0.000000306 0.000001054 -0.000005268 38 1 0.000000072 0.000001911 0.000002160 39 1 0.000000349 0.000003827 0.000000054 40 1 -0.000000034 -0.000001804 -0.000002860 41 1 0.000000458 0.000004696 -0.000000831 42 1 -0.000000443 -0.000004017 0.000002584 43 1 -0.000000411 -0.000004952 -0.000001083 44 1 -0.000000169 0.000001223 0.000006742 45 1 -0.000000281 -0.000003421 -0.000000011 46 1 0.000000271 0.000002666 -0.000000213 47 1 -0.000000152 -0.000001694 0.000001194 48 1 0.000000375 0.000004434 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006742 RMS 0.000002016 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 0.000000034 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.73D-12 DEPred=-1.15D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.49781371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 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D84 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13384 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D90 -0.00816 -0.00000 0.00000 -0.00001 -0.00001 -0.00817 D91 -0.01232 -0.00000 0.00000 -0.00002 -0.00002 -0.01233 D92 3.12887 -0.00000 0.00000 -0.00002 -0.00002 3.12885 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.243740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590381 2 9 0 -3.561667 -1.047578 1.718910 3 9 0 -6.947796 -0.992663 -1.521985 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410091 0.846409 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970281 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939335 -0.824389 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035237 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371649 1.469804 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660448 -0.795983 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172202 26 6 0 5.138367 -0.425958 1.262438 27 6 0 4.132250 -0.415490 -0.932905 28 6 0 6.369733 -0.127328 0.707192 29 6 0 5.359254 -0.116868 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752281 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172070 -2.524617 40 1 0 -5.975991 -1.370742 0.872264 41 1 0 -5.105989 -0.185768 -3.169057 42 1 0 -3.784169 1.870324 2.347763 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189264 4.403716 -0.904960 45 1 0 5.064147 -0.542767 2.339073 46 1 0 3.254122 -0.529268 -1.559050 47 1 0 7.242930 -0.013650 1.340673 48 1 0 5.451399 0.004601 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419832 6.053673 2.984278 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945224 7 N 5.805430 4.562481 6.340299 2.859830 1.361122 8 N 6.986773 4.557874 5.835085 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123599 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115646 6.372020 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617749 3.615015 2.755174 3.620151 18 C 2.543036 6.291712 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432078 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141188 5.030173 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058491 6.174873 4.064825 2.089907 26 C 4.687709 8.734150 12.415696 6.486356 7.792300 27 C 4.985254 8.162599 11.110696 5.013458 7.062877 28 C 6.062620 10.025125 13.530507 7.443750 8.886001 29 C 6.297770 9.529673 12.338191 6.196080 8.251321 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784568 14.765717 8.563968 10.370422 32 H 2.792845 2.384666 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199144 36 H 4.846318 3.914404 5.431925 3.124688 5.125770 37 H 3.964988 4.650944 7.072076 3.841345 5.918626 38 H 5.097643 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878972 40 H 6.954292 2.578799 2.611470 5.840590 5.016957 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993178 5.760224 4.855195 2.130670 43 H 2.443859 6.819028 11.099270 6.059640 6.589885 44 H 7.884373 6.061352 6.605164 4.668719 3.130922 45 H 4.404922 8.662800 12.625251 6.917482 7.887806 46 H 4.928049 7.580808 10.212504 4.182412 6.530088 47 H 6.755821 10.860543 14.509652 8.450483 9.722038 48 H 7.127429 10.038850 12.483710 6.421642 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134772 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254441 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697240 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177425 2.211266 1.325404 12.734973 3.512925 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979744 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995497 9.863135 4.835585 6.807084 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940681 10.899377 3.515398 7.935416 29 C 4.222036 8.044971 10.217633 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657508 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837759 10.016461 3.494632 38 H 3.848572 2.036440 4.123124 9.902050 1.933723 39 H 5.242481 3.558760 4.831009 11.546993 2.716234 40 H 7.614925 5.836481 5.196884 15.126219 4.719978 41 H 7.550323 5.200333 5.515137 13.995552 4.713481 42 H 6.480817 3.238618 2.156113 13.287105 3.897774 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244676 9.945065 5.638848 7.038269 46 H 2.461208 6.384411 8.546426 5.654465 5.008885 47 H 5.844826 9.812646 11.704489 3.497562 8.886340 48 H 4.853919 8.325645 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175511 3.077216 1.395167 3.820733 4.502999 17 C 3.561827 3.647655 1.396627 3.591318 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641996 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160034 6.687946 8.310172 6.611824 4.721850 27 C 5.227209 6.046807 7.132303 5.283691 4.131877 28 C 7.355722 7.865973 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692128 3.769317 3.741921 39 H 3.744260 3.893809 2.131707 3.594441 4.909597 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007305 42 H 4.941453 2.866093 3.708906 6.203339 5.552554 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752510 8.532474 6.954346 4.842800 46 H 4.582425 5.548941 6.333404 4.472185 3.733568 47 H 8.292700 8.715858 10.397186 8.668042 6.866040 48 H 7.061069 7.838657 8.701083 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126870 6.925432 4.114312 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147638 25 C 4.567560 4.128007 7.414803 5.156947 4.759502 26 C 9.124059 9.107341 2.503343 10.490289 10.477608 27 C 8.196843 7.623734 2.482315 9.483278 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524193 8.803320 3.759334 10.793263 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952151 4.199188 4.727613 4.237009 5.201401 35 H 4.537549 3.777306 4.084654 5.553790 4.932705 36 H 3.347199 2.967314 5.334159 4.130796 3.813585 37 H 4.554960 4.597894 4.284787 5.519394 5.551183 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308333 4.620371 7.162570 3.951294 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448907 4.657663 8.147963 5.913760 5.172895 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470493 6.707305 2.674824 8.704698 8.043941 47 H 11.248155 11.131648 4.647485 12.615482 12.512229 48 H 9.895997 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242293 0.000000 26 C 8.987822 3.009791 11.079722 1.404608 9.261131 27 C 8.383476 3.777860 9.803430 1.404076 8.288681 28 C 10.113499 4.392486 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045009 2.426765 9.313706 30 C 10.390703 5.209824 12.190145 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777207 6.106376 4.773153 3.893322 34 H 2.650004 4.435854 5.188563 6.038412 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504529 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681226 3.226184 39 H 4.610776 7.203546 3.373311 7.386085 4.187155 40 H 4.582137 8.530580 2.162912 10.014827 5.867913 41 H 5.564916 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874140 4.810135 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849787 1.081015 45 H 8.994376 2.702508 11.292805 2.164357 9.474308 46 H 7.865911 4.051424 8.926238 2.148217 7.687793 47 H 10.908152 5.048811 13.172236 3.409707 11.036664 48 H 10.015839 5.899597 11.226527 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747592 5.238248 6.895619 6.475926 7.220497 34 H 6.981247 6.634797 8.246188 7.954534 8.686308 35 H 6.245106 4.596584 7.173439 5.787744 6.985437 36 H 7.692485 6.284877 8.739828 7.524400 8.674142 37 H 6.527785 5.374372 7.590611 6.620108 7.638411 38 H 6.928005 5.496709 7.831924 6.593305 7.692803 39 H 8.741982 7.057264 9.649947 8.147044 9.392511 40 H 11.161264 10.312501 12.409280 11.648636 12.641716 41 H 11.164349 9.507798 12.112841 10.597623 11.862488 42 H 9.276988 8.868902 10.477778 10.117384 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765278 10.700646 9.688534 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312314 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707663 6.436890 41 H 13.012948 5.811265 6.567304 6.204107 5.484942 42 H 12.187946 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821921 6.887709 6.744694 46 H 4.593653 5.575168 4.868596 6.223845 3.671577 47 H 2.674519 8.946510 7.720997 9.032519 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120036 4.649623 2.380133 0.000000 40 H 4.944094 6.182860 5.997400 4.953125 0.000000 41 H 4.480939 6.246824 4.716898 2.499150 4.300388 42 H 6.157124 6.977050 4.550296 5.268855 4.181589 43 H 6.855972 5.696008 6.559568 8.254984 9.370027 44 H 7.140239 8.291999 3.748075 4.555457 6.653476 45 H 8.034873 6.819070 7.355563 9.204814 11.167888 46 H 5.409834 4.671597 4.716088 6.090210 9.581980 47 H 9.745262 8.545934 8.813005 10.686228 13.296653 48 H 7.740745 6.969864 6.781620 8.171289 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571457 9.171466 2.215261 10.154322 0.000000 46 H 8.520655 8.399927 4.799604 8.141215 4.297877 47 H 13.147741 11.232120 4.669340 11.549314 2.454356 48 H 10.575812 10.630542 6.335601 9.838785 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680712912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2279 1730. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000004122 -0.000002108 2 9 -0.000000165 -0.000003009 -0.000002035 3 9 0.000000356 0.000001963 -0.000002365 4 8 0.000000149 0.000001805 0.000000667 5 7 -0.000000468 -0.000001597 0.000003297 6 7 0.000000008 -0.000000254 -0.000001209 7 7 0.000000004 0.000000158 0.000004222 8 7 -0.000000294 -0.000001773 0.000005199 9 7 0.000000381 0.000003334 0.000002272 10 6 0.000000111 0.000000050 -0.000000257 11 6 0.000000147 -0.000000519 -0.000002280 12 6 -0.000000209 -0.000001861 0.000001291 13 6 0.000000134 0.000000545 -0.000000753 14 6 0.000000279 0.000001466 -0.000003770 15 6 -0.000000192 -0.000001365 -0.000001782 16 6 -0.000000145 -0.000001024 -0.000001597 17 6 0.000000176 0.000002612 -0.000000716 18 6 0.000000175 -0.000001443 -0.000000871 19 6 0.000000070 -0.000000537 -0.000002293 20 6 0.000000241 0.000003077 -0.000001039 21 6 -0.000000355 -0.000002565 0.000003361 22 6 -0.000000261 -0.000003631 -0.000001307 23 6 0.000000179 0.000001481 -0.000001867 24 6 0.000000034 -0.000000494 -0.000000160 25 6 -0.000000330 0.000000151 0.000005493 26 6 -0.000000428 -0.000001737 0.000000085 27 6 0.000000135 0.000001682 0.000000323 28 6 -0.000000162 -0.000000776 0.000001157 29 6 0.000000008 0.000002662 0.000000627 30 6 0.000000206 0.000001501 0.000001038 31 6 -0.000000032 0.000002469 0.000001891 32 1 -0.000000034 -0.000001727 -0.000003184 33 1 -0.000000257 -0.000001980 0.000001947 34 1 -0.000000317 -0.000003360 0.000000512 35 1 0.000000361 0.000002727 -0.000002980 36 1 0.000000350 0.000002085 -0.000004179 37 1 0.000000300 0.000001062 -0.000005269 38 1 0.000000069 0.000001935 0.000002157 39 1 0.000000372 0.000003835 0.000000065 40 1 -0.000000026 -0.000001805 -0.000002854 41 1 0.000000466 0.000004698 -0.000000838 42 1 -0.000000428 -0.000003965 0.000002569 43 1 -0.000000392 -0.000004955 -0.000001071 44 1 -0.000000156 0.000001206 0.000006744 45 1 -0.000000265 -0.000003439 -0.000000012 46 1 0.000000290 0.000002688 -0.000000226 47 1 -0.000000145 -0.000001700 0.000001171 48 1 0.000000384 0.000004445 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000042 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.68D-11 DEPred=-1.24D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.01038500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21004 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80490 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 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-0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.054890D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590380 2 9 0 -3.561664 -1.047580 1.718911 3 9 0 -6.947798 -0.992665 -1.521979 4 8 0 -0.807761 0.398527 -1.194515 5 7 0 -2.257174 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196056 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410092 0.846407 9 7 0 8.794536 0.586769 -1.735842 10 6 0 -1.523914 -0.145691 -0.105721 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428437 0.829435 1.090156 13 6 0 -2.985916 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970282 15 6 0 0.517466 -1.308914 0.858053 16 6 0 -3.939334 -0.824391 0.434779 17 6 0 -3.439295 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121280 20 6 0 -4.765946 -0.361746 -2.155277 21 6 0 -3.400445 2.371651 1.469802 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188867 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068675 3.618147 -0.172206 26 6 0 5.138368 -0.425963 1.262439 27 6 0 4.132250 -0.415486 -0.932903 28 6 0 6.369734 -0.127332 0.707193 29 6 0 5.359254 -0.116863 -1.500657 30 6 0 6.491203 0.029707 -0.683632 31 6 0 7.755722 0.335794 -1.260861 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150085 1.200258 34 1 0 -1.755644 0.368899 2.023097 35 1 0 -0.120341 -1.965571 -1.733714 36 1 0 -1.752280 -2.572954 -1.399088 37 1 0 -0.343100 -3.381672 -0.694409 38 1 0 -1.067926 1.334589 -1.263362 39 1 0 -2.718023 0.172071 -2.524617 40 1 0 -5.975989 -1.370745 0.872267 41 1 0 -5.105994 -0.185767 -3.169054 42 1 0 -3.784167 1.870327 2.347762 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189264 4.403716 -0.904964 45 1 0 5.064148 -0.542775 2.339074 46 1 0 3.254121 -0.529260 -1.559050 47 1 0 7.242931 -0.013657 1.340674 48 1 0 5.451399 0.004610 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429633 0.000000 3 F 8.750411 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984278 0.000000 6 N 2.573561 5.382525 8.719663 3.123540 4.945223 7 N 5.805431 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557879 5.835085 4.799753 2.196674 9 N 9.349130 12.933758 15.822813 9.619385 11.441341 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386895 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115644 6.372021 2.818553 5.004336 15 C 1.755668 4.177160 7.841857 2.980708 4.315827 16 C 5.210506 1.356998 3.592781 3.735891 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291709 9.970759 4.342603 5.732921 19 C 6.533209 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731761 4.208778 1.345629 22 C 1.710343 6.015019 10.141187 5.030175 5.800983 23 C 7.481183 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679556 11.131351 5.174382 6.776869 25 C 6.931856 5.058495 6.174874 4.064825 2.089907 26 C 4.687708 8.734147 12.415697 6.486359 7.792302 27 C 4.985254 8.162596 11.110698 5.013459 7.062874 28 C 6.062620 10.025123 13.530508 7.443753 8.886002 29 C 6.297770 9.529670 12.338193 6.196081 8.251318 30 C 6.763654 10.391963 13.503882 7.326111 9.099923 31 C 8.182346 11.784565 14.765719 8.563970 10.370421 32 H 2.792844 2.384663 6.102699 3.303322 4.044354 33 H 3.169612 3.894517 7.417912 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960446 6.899677 2.520366 5.199144 36 H 4.846318 3.914403 5.431926 3.124687 5.125770 37 H 3.964987 4.650941 7.072076 3.841344 5.918626 38 H 5.097644 4.559321 6.328971 0.973980 2.528265 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954288 2.578799 2.611469 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638281 2.993183 5.760223 4.855195 2.130670 43 H 2.443860 6.819025 11.099268 6.059642 6.589886 44 H 7.884374 6.061355 6.605165 4.668718 3.130922 45 H 4.404921 8.662797 12.625251 6.917486 7.887810 46 H 4.928049 7.580805 10.212505 4.182411 6.530083 47 H 6.755820 10.860540 14.509653 8.450487 9.722040 48 H 7.127429 10.038848 12.483713 6.421641 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151693 13.295650 0.000000 10 C 3.259664 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134773 11.886607 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878727 2.539524 16 C 5.548920 4.139329 4.254443 12.994399 2.566520 17 C 5.484112 3.630269 4.466477 12.256882 2.548567 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280865 3.858740 20 C 6.819294 4.602645 4.890931 13.600083 3.841631 21 C 6.177425 2.211266 1.325403 12.734972 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395714 5.194961 4.979745 14.531269 4.325160 24 C 2.452716 6.938484 8.890799 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343824 4.069052 26 C 3.742677 7.995500 9.863136 4.835585 6.807085 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899378 3.515399 7.935417 29 C 4.222036 8.044968 10.217630 3.514481 7.023153 30 C 5.079138 8.970450 11.070266 2.592837 8.037839 31 C 6.469269 10.143881 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067214 3.309088 3.924177 11.201937 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754220 11.015107 2.759811 37 H 3.183473 6.417009 7.837760 10.016461 3.494632 38 H 3.848572 2.036439 4.123123 9.902052 1.933723 39 H 5.242484 3.558758 4.831006 11.546997 2.716234 40 H 7.614923 5.836483 5.196888 15.126219 4.719978 41 H 7.550326 5.200332 5.515135 13.995557 4.713482 42 H 6.480816 3.238618 2.156113 13.287103 3.897775 43 H 3.361953 7.264601 8.658626 7.724107 5.755686 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384405 8.546421 5.654465 5.008883 47 H 5.844826 9.812649 11.704491 3.497562 8.886342 48 H 4.853919 8.325640 10.558215 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502997 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455955 4.380362 2.452265 4.841405 5.842426 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406133 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164144 6.528370 24 C 4.932483 5.641996 7.050093 5.295494 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687947 8.310173 6.611823 4.721850 27 C 5.227209 6.046804 7.132303 5.283692 4.131877 28 C 7.355721 7.865973 9.434868 7.672177 5.972264 29 C 6.590918 7.326700 8.411081 6.556640 5.516104 30 C 7.549432 8.155158 9.488344 7.656320 6.313021 31 C 8.920861 9.493142 10.793833 8.952484 7.719275 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056044 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741922 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628665 6.493764 41 H 5.621732 5.718035 3.426280 5.354585 7.007307 42 H 4.941454 2.866093 3.708907 6.203340 5.552553 43 H 4.942701 5.337199 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337516 6.752512 8.532475 6.954344 4.842800 46 H 4.582426 5.548937 6.333403 4.472188 3.733568 47 H 8.292700 8.715859 10.397187 8.668041 6.866040 48 H 7.061069 7.838653 8.701083 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925432 4.114314 4.741017 22 C 6.649688 7.239833 1.376705 8.011066 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779548 1.463872 9.287801 9.147640 25 C 4.567562 4.128005 7.414803 5.156949 4.759501 26 C 9.124058 9.107344 2.503342 10.490289 10.477611 27 C 8.196842 7.623736 2.482314 9.483277 8.981925 28 C 10.336197 10.121195 3.772430 11.691627 11.500089 29 C 9.524192 8.803322 3.759333 10.793263 10.149293 30 C 10.525038 9.993447 4.270586 11.838559 11.359682 31 C 11.874155 11.218455 5.693911 13.172234 12.572935 32 H 2.772184 3.861448 4.307438 4.003971 4.835605 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727612 4.237008 5.201400 35 H 4.537550 3.777309 4.084654 5.553791 4.932708 36 H 3.347199 2.967315 5.334160 4.130797 3.813587 37 H 4.554959 4.597896 4.284788 5.519394 5.551185 38 H 3.973645 2.853029 4.935056 5.020589 4.165142 39 H 3.352993 1.084759 6.559284 3.870454 2.148339 40 H 2.153570 3.868429 8.680826 1.082752 3.412961 41 H 3.841425 2.165383 8.883573 3.402265 1.083672 42 H 3.308336 4.620370 7.162570 3.951296 5.120878 43 H 7.562880 8.271687 2.221480 8.916122 9.540056 44 H 5.448909 4.657662 8.147964 5.913762 5.172894 45 H 9.206972 9.459184 2.733605 10.582724 10.810305 46 H 7.470492 6.707307 2.674824 8.704697 8.043943 47 H 11.248155 11.131651 4.647484 12.615482 12.512233 48 H 9.895997 8.927114 4.628948 11.105779 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029085 2.531774 9.800466 0.000000 25 C 2.088064 7.664246 5.218759 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261133 27 C 8.383473 3.777860 9.803431 1.404076 8.288678 28 C 10.113500 4.392485 12.197026 2.426404 10.192425 29 C 9.578551 4.954243 11.045011 2.426765 9.313703 30 C 10.390701 5.209823 12.190147 2.806816 10.223978 31 C 11.664531 6.608724 13.464017 4.230153 11.363388 32 H 4.769425 4.220664 4.865479 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773152 3.893322 34 H 2.650004 4.435853 5.188562 6.038411 4.135338 35 H 6.311346 4.899526 5.688373 4.867001 6.504529 36 H 5.949461 5.809682 4.298325 6.363784 6.447315 37 H 6.865267 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586820 5.063216 5.681227 3.226183 39 H 4.610774 7.203548 3.373312 7.386089 4.187152 40 H 4.582139 8.530577 2.162912 10.014826 5.867916 41 H 5.564914 9.384276 2.144977 9.807316 5.253716 42 H 1.081380 6.874140 4.810134 8.374905 3.149133 43 H 7.545663 1.080707 9.799138 2.937994 8.440743 44 H 3.132634 8.506046 5.764047 8.849787 1.081015 45 H 8.994378 2.702507 11.292806 2.164357 9.474313 46 H 7.865906 4.051424 8.926239 2.148217 7.687787 47 H 10.908154 5.048810 13.172238 3.409707 11.036668 48 H 10.015834 5.899597 11.226529 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238244 6.895620 6.475922 7.220496 34 H 6.981246 6.634794 8.246188 7.954531 8.686306 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374374 7.590610 6.620110 7.638411 38 H 6.928008 5.496708 7.831928 6.593304 7.692805 39 H 8.741986 7.057267 9.649952 8.147047 9.392515 40 H 11.161262 10.312500 12.409278 11.648635 12.641715 41 H 11.164352 9.507801 12.112846 10.597627 11.862493 42 H 9.276988 8.868899 10.477777 10.117381 10.870164 43 H 2.893275 4.318019 4.226226 5.310314 5.280273 44 H 9.867769 8.765275 10.700648 9.688531 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546909 3.311180 0.000000 34 H 10.062383 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288059 4.715675 0.000000 36 H 9.943944 2.496029 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465574 39 H 10.550982 4.312315 4.500840 4.652593 3.455864 40 H 14.000799 4.537016 6.138519 4.707662 6.436891 41 H 13.012953 5.811265 6.567303 6.204106 5.484946 42 H 12.187944 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156943 4.585018 5.190720 5.964662 44 H 11.681924 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829688 5.821925 6.887710 6.744692 46 H 4.593653 5.575169 4.868590 6.223842 3.671579 47 H 2.674519 8.946510 7.720999 9.032519 8.214598 48 H 2.673212 8.049073 7.047589 8.556574 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969339 4.805435 0.000000 39 H 3.120038 4.649625 2.380133 0.000000 40 H 4.944095 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246826 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550296 5.268853 4.181592 43 H 6.855971 5.696007 6.559571 8.254987 9.370023 44 H 7.140238 8.291999 3.748074 4.555454 6.653479 45 H 8.034872 6.819068 7.355568 9.204818 11.167886 46 H 5.409836 4.671601 4.716085 6.090213 9.581979 47 H 9.745262 8.545932 8.813009 10.686233 13.296652 48 H 7.740746 6.969867 6.781618 8.171292 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523206 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571461 9.171468 2.215260 10.154327 0.000000 46 H 8.520658 8.399922 4.799604 8.141209 4.297877 47 H 13.147746 11.232120 4.669339 11.549319 2.454356 48 H 10.575817 10.630538 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680612016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3399 3138. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000004102 -0.000001975 2 9 -0.000000201 -0.000003002 -0.000001992 3 9 0.000000175 0.000001934 -0.000002407 4 8 0.000000112 0.000001853 0.000000740 5 7 -0.000000119 -0.000001498 0.000002851 6 7 0.000000018 -0.000000227 -0.000001308 7 7 -0.000000316 0.000000182 0.000004462 8 7 -0.000000468 -0.000001499 0.000005012 9 7 0.000000000 0.000003267 0.000002446 10 6 -0.000000087 0.000000041 -0.000000286 11 6 -0.000000011 -0.000000473 -0.000002385 12 6 -0.000000232 -0.000001842 0.000001310 13 6 0.000000002 0.000000538 -0.000000966 14 6 0.000000274 0.000001469 -0.000003789 15 6 0.000000085 -0.000001367 -0.000001848 16 6 0.000000130 -0.000000933 -0.000001771 17 6 0.000000332 0.000002582 -0.000000410 18 6 -0.000000337 -0.000001556 -0.000000821 19 6 0.000000036 -0.000000591 -0.000002129 20 6 0.000000413 0.000003127 -0.000001105 21 6 -0.000000312 -0.000002687 0.000003554 22 6 -0.000000307 -0.000003673 -0.000001135 23 6 0.000000207 0.000001510 -0.000001927 24 6 -0.000000104 -0.000000512 -0.000000198 25 6 -0.000000038 -0.000000055 0.000005475 26 6 0.000000044 -0.000001694 0.000000325 27 6 0.000000170 0.000001760 -0.000000089 28 6 -0.000000048 -0.000000741 0.000000749 29 6 0.000000304 0.000002740 0.000000802 30 6 -0.000000067 0.000001445 0.000001228 31 6 0.000000431 0.000002533 0.000001682 32 1 -0.000000019 -0.000001747 -0.000003159 33 1 -0.000000256 -0.000001971 0.000001968 34 1 -0.000000314 -0.000003389 0.000000530 35 1 0.000000361 0.000002726 -0.000002966 36 1 0.000000366 0.000002092 -0.000004165 37 1 0.000000311 0.000001045 -0.000005262 38 1 0.000000105 0.000001892 0.000002148 39 1 0.000000300 0.000003804 0.000000092 40 1 -0.000000069 -0.000001818 -0.000002839 41 1 0.000000434 0.000004693 -0.000000842 42 1 -0.000000511 -0.000004061 0.000002701 43 1 -0.000000403 -0.000004951 -0.000001070 44 1 -0.000000187 0.000001220 0.000006762 45 1 -0.000000321 -0.000003436 0.000000068 46 1 0.000000211 0.000002650 -0.000000204 47 1 -0.000000223 -0.000001699 0.000001164 48 1 0.000000351 0.000004417 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000040 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 Trust test= 0.00D+00 RLast= 9.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.82356352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21004 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.875476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992665 -1.521986 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794535 0.586766 -1.735847 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618147 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872262 41 1 0 -5.105989 -0.185767 -3.169057 42 1 0 -3.784171 1.870325 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189264 4.403716 -0.904960 45 1 0 5.064149 -0.542771 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013655 1.340671 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349131 12.933760 15.822810 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110695 5.013457 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529672 12.338189 6.196080 8.251321 30 C 6.763654 10.391966 13.503879 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760225 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662802 12.625252 6.917484 7.887810 46 H 4.928049 7.580807 10.212502 4.182411 6.530087 47 H 6.755821 10.860544 14.509652 8.450484 9.722042 48 H 7.127429 10.038850 12.483709 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151694 13.295653 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466479 12.256878 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515399 7.935417 29 C 4.222036 8.044970 10.217633 3.514481 7.023153 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831008 11.546992 2.716234 40 H 7.614924 5.836482 5.196888 15.126219 4.719977 41 H 7.550323 5.200332 5.515137 13.995551 4.713481 42 H 6.480818 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100917 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656318 6.313022 31 C 8.920861 9.493145 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548940 6.333402 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925433 4.114314 4.741019 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147637 25 C 4.567561 4.128007 7.414803 5.156949 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347198 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620372 7.162572 3.951297 5.120880 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131649 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392486 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045008 2.426765 9.313705 30 C 10.390704 5.209824 12.190145 2.806816 10.223980 31 C 11.664534 6.608725 13.464014 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893321 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373312 7.386085 4.187153 40 H 4.582140 8.530580 2.162912 10.014827 5.867916 41 H 5.564916 9.384275 2.144977 9.807312 5.253717 42 H 1.081380 6.874141 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937995 8.440742 44 H 3.132634 8.506045 5.764047 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908156 5.048811 13.172237 3.409708 11.036667 48 H 10.015838 5.899597 11.226526 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475927 7.220499 34 H 6.981250 6.634798 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284876 8.739828 7.524399 8.674141 37 H 6.527783 5.374372 7.590609 6.620107 7.638410 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147042 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164349 9.507797 12.112841 10.597622 11.862487 42 H 9.276991 8.868903 10.477781 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765277 10.700648 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567304 6.204106 5.484942 42 H 12.187948 4.674233 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821925 6.887713 6.744693 46 H 4.593653 5.575168 4.868595 6.223845 3.671577 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716898 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181593 43 H 6.855972 5.696008 6.559568 8.254984 9.370027 44 H 7.140239 8.291999 3.748075 4.555456 6.653478 45 H 8.034872 6.819068 7.355565 9.204815 11.167889 46 H 5.409834 4.671598 4.716086 6.090209 9.581979 47 H 9.745261 8.545932 8.813006 10.686229 13.296654 48 H 7.740744 6.969864 6.781619 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154325 0.000000 46 H 8.520654 8.399926 4.799604 8.141212 4.297877 47 H 13.147742 11.232124 4.669341 11.549318 2.454356 48 H 10.575810 10.630542 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680035767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2680 1519. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000004113 -0.000002062 2 9 -0.000000195 -0.000003006 -0.000002009 3 9 0.000000209 0.000001938 -0.000002398 4 8 0.000000097 0.000001878 0.000000708 5 7 -0.000000266 -0.000001407 0.000002831 6 7 0.000000040 -0.000000241 -0.000001257 7 7 -0.000000279 0.000000078 0.000004580 8 7 -0.000000565 -0.000001514 0.000005126 9 7 0.000000102 0.000003280 0.000002401 10 6 -0.000000045 0.000000054 -0.000000254 11 6 0.000000017 -0.000000477 -0.000002347 12 6 -0.000000270 -0.000001793 0.000001332 13 6 0.000000025 0.000000529 -0.000000915 14 6 0.000000276 0.000001460 -0.000003777 15 6 -0.000000092 -0.000001381 -0.000001803 16 6 0.000000089 -0.000000945 -0.000001755 17 6 0.000000323 0.000002581 -0.000000445 18 6 -0.000000056 -0.000001504 -0.000000772 19 6 0.000000039 -0.000000583 -0.000002157 20 6 0.000000354 0.000003114 -0.000001104 21 6 -0.000000160 -0.000002832 0.000003563 22 6 -0.000000284 -0.000003644 -0.000001247 23 6 0.000000229 0.000001507 -0.000001896 24 6 -0.000000027 -0.000000499 -0.000000174 25 6 0.000000035 -0.000000019 0.000005358 26 6 -0.000000201 -0.000001723 0.000000230 27 6 0.000000120 0.000001714 0.000000116 28 6 -0.000000125 -0.000000769 0.000001036 29 6 0.000000073 0.000002688 0.000000659 30 6 -0.000000097 0.000001432 0.000001225 31 6 0.000000567 0.000002589 0.000001614 32 1 -0.000000011 -0.000001735 -0.000003180 33 1 -0.000000276 -0.000001989 0.000001960 34 1 -0.000000304 -0.000003362 0.000000497 35 1 0.000000363 0.000002727 -0.000002974 36 1 0.000000363 0.000002086 -0.000004171 37 1 0.000000309 0.000001051 -0.000005266 38 1 0.000000112 0.000001865 0.000002153 39 1 0.000000309 0.000003814 0.000000068 40 1 -0.000000056 -0.000001812 -0.000002851 41 1 0.000000433 0.000004694 -0.000000844 42 1 -0.000000489 -0.000003992 0.000002629 43 1 -0.000000400 -0.000004952 -0.000001098 44 1 -0.000000205 0.000001241 0.000006751 45 1 -0.000000309 -0.000003439 0.000000016 46 1 0.000000249 0.000002669 -0.000000200 47 1 -0.000000162 -0.000001698 0.000001181 48 1 0.000000376 0.000004438 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000040 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 Trust test= 0.00D+00 RLast= 6.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.96207839D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 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0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.177526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992668 -1.521985 4 8 0 -0.807761 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867203 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214906 8 7 0 -3.938695 3.410095 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162856 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361748 -2.155279 21 6 0 -3.400446 2.371653 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795987 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068676 3.618148 -0.172205 26 6 0 5.138369 -0.425967 1.262438 27 6 0 4.132249 -0.415482 -0.932903 28 6 0 6.369735 -0.127337 0.707191 29 6 0 5.359252 -0.116860 -1.500657 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755722 0.335793 -1.260864 32 1 0 -1.480742 -1.969849 1.007717 33 1 0 -0.388572 1.150086 1.200261 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067926 1.334590 -1.263360 39 1 0 -2.718021 0.172070 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105990 -0.185770 -3.169057 42 1 0 -3.784169 1.870330 2.347763 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189264 4.403717 -0.904964 45 1 0 5.064151 -0.542783 2.339072 46 1 0 3.254118 -0.529253 -1.559048 47 1 0 7.242934 -0.013665 1.340671 48 1 0 5.451396 0.004616 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261837 6.304181 0.000000 5 N 4.899499 3.419835 6.053675 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805431 4.562483 6.340301 2.859829 1.361121 8 N 6.986774 4.557880 5.835091 4.799754 2.196674 9 N 9.349131 12.933760 15.822811 9.619385 11.441344 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503005 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115643 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342602 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764660 3.432084 5.731766 4.208779 1.345629 22 C 1.710343 6.015022 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858939 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931856 5.058495 6.174877 4.064825 2.089907 26 C 4.687708 8.734151 12.415698 6.486360 7.792307 27 C 4.985254 8.162597 11.110695 5.013456 7.062873 28 C 6.062620 10.025126 13.530509 7.443753 8.886006 29 C 6.297770 9.529671 12.338189 6.196079 8.251318 30 C 6.763654 10.391965 13.503880 7.326111 9.099925 31 C 8.182347 11.784568 14.765718 8.563969 10.370424 32 H 2.792844 2.384664 6.102700 3.303322 4.044354 33 H 3.169612 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315307 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914401 5.431924 3.124688 5.125770 37 H 3.964987 4.650941 7.072075 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400990 42 H 5.638282 2.993186 5.760229 4.855196 2.130670 43 H 2.443859 6.819028 11.099270 6.059641 6.589887 44 H 7.884374 6.061355 6.605168 4.668718 3.130922 45 H 4.404922 8.662802 12.625254 6.917488 7.887816 46 H 4.928049 7.580804 10.212501 4.182407 6.530080 47 H 6.755821 10.860545 14.509654 8.450488 9.722046 48 H 7.127429 10.038848 12.483709 6.421638 8.674002 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151695 13.295652 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477495 5.836147 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328953 4.134776 11.886607 1.529507 14 C 2.976544 5.407493 6.876428 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878728 2.539524 16 C 5.548920 4.139329 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466481 12.256880 2.548566 18 C 1.377987 6.117526 7.906388 6.863403 4.428454 19 C 6.873154 5.025506 4.697247 14.280865 3.858739 20 C 6.819292 4.602646 4.890937 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444848 7.937068 7.764894 4.747997 23 C 7.395713 5.194961 4.979750 14.531267 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995504 9.863141 4.835586 6.807087 27 C 2.837544 6.984251 9.107201 4.835922 5.722692 28 C 4.879112 8.940687 10.899383 3.515399 7.935419 29 C 4.222036 8.044967 10.217629 3.514481 7.023152 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469270 10.143883 12.274009 1.169500 9.363645 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309087 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499988 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848572 2.036439 4.123125 9.902052 1.933723 39 H 5.242482 3.558758 4.831010 11.546994 2.716234 40 H 7.614924 5.836483 5.196892 15.126219 4.719977 41 H 7.550324 5.200332 5.515140 13.995553 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897776 43 H 3.361954 7.264602 8.658627 7.724109 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244687 9.945075 5.638848 7.038274 46 H 2.461208 6.384400 8.546417 5.654465 5.008881 47 H 5.844826 9.812655 11.704497 3.497563 8.886344 48 H 4.853919 8.325637 10.558213 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798674 2.532069 3.406136 5.982989 5.410252 22 C 3.907405 4.485447 6.150403 4.791934 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687952 8.310175 6.611822 4.721850 27 C 5.227209 6.046805 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326701 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313022 31 C 8.920861 9.493145 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941456 2.866093 3.708910 6.203342 5.552555 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752519 8.532478 6.954343 4.842800 46 H 4.582425 5.548935 6.333400 4.472188 3.733568 47 H 8.292701 8.715865 10.397189 8.668039 6.866040 48 H 7.061069 7.838653 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126872 6.925433 4.114317 4.741021 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128008 7.414804 5.156952 4.759504 26 C 9.124060 9.107344 2.503343 10.490291 10.477610 27 C 8.196841 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524191 8.803319 3.759334 10.793261 10.149289 30 C 10.525039 9.993445 4.270586 11.838559 11.359679 31 C 11.874155 11.218453 5.693912 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932705 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554958 4.597895 4.284786 5.519392 5.551183 38 H 3.973645 2.853029 4.935055 5.020590 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308340 4.620374 7.162572 3.951301 5.120883 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657664 8.147964 5.913764 5.172897 45 H 9.206975 9.459186 2.733605 10.582727 10.810306 46 H 7.470489 6.707302 2.674824 8.704695 8.043938 47 H 11.248158 11.131651 4.647485 12.615484 12.512233 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712759 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218762 8.242294 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261137 27 C 8.383472 3.777860 9.803428 1.404076 8.288676 28 C 10.113504 4.392486 12.197026 2.426404 10.192428 29 C 9.578551 4.954243 11.045008 2.426765 9.313701 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664534 6.608725 13.464016 4.230154 11.363389 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777209 6.106376 4.773155 3.893321 34 H 2.650004 4.435857 5.188562 6.038414 4.135338 35 H 6.311347 4.899525 5.688371 4.867000 6.504529 36 H 5.949463 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714135 5.933335 5.295419 7.529870 38 H 3.739830 5.586819 5.063217 5.681227 3.226183 39 H 4.610777 7.203547 3.373311 7.386086 4.187154 40 H 4.582143 8.530580 2.162913 10.014827 5.867918 41 H 5.564918 9.384276 2.144977 9.807314 5.253719 42 H 1.081380 6.874142 4.810140 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440744 44 H 3.132634 8.506047 5.764050 8.849788 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474320 46 H 7.865903 4.051424 8.926235 2.148217 7.687782 47 H 10.908160 5.048811 13.172239 3.409708 11.036673 48 H 10.015832 5.899598 11.226525 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789092 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747599 5.238245 6.895625 6.475924 7.220499 34 H 6.981252 6.634796 8.246193 7.954533 8.686310 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527781 5.374374 7.590607 6.620109 7.638410 38 H 6.928010 5.496705 7.831929 6.593302 7.692804 39 H 8.741985 7.057263 9.649950 8.147043 9.392512 40 H 11.161264 10.312499 12.409281 11.648635 12.641716 41 H 11.164351 9.507797 12.112844 10.597622 11.862489 42 H 9.276993 8.868899 10.477782 10.117381 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867773 8.765273 10.700652 9.688529 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811265 6.567304 6.204106 5.484943 42 H 12.187948 4.674235 3.655898 2.544524 6.692997 43 H 6.607647 5.156944 4.585019 5.190723 5.964662 44 H 11.681925 6.870207 4.781418 5.187345 7.118492 45 H 4.579955 6.829689 5.821931 6.887717 6.744691 46 H 4.593653 5.575169 4.868589 6.223841 3.671579 47 H 2.674520 8.946510 7.721005 9.032526 8.214596 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550297 5.268857 4.181597 43 H 6.855971 5.696006 6.559570 8.254986 9.370026 44 H 7.140239 8.292000 3.748075 4.555456 6.653481 45 H 8.034870 6.819064 7.355571 9.204819 11.167890 46 H 5.409836 4.671603 4.716080 6.090207 9.581977 47 H 9.745260 8.545929 8.813011 10.686233 13.296655 48 H 7.740746 6.969867 6.781615 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034075 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464736 4.165596 9.284413 0.000000 45 H 11.571461 9.171475 2.215261 10.154333 0.000000 46 H 8.520653 8.399920 4.799604 8.141204 4.297877 47 H 13.147745 11.232127 4.669340 11.549324 2.454357 48 H 10.575810 10.630537 6.335602 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678584161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004110 -0.000002029 2 9 -0.000000182 -0.000003009 -0.000001965 3 9 0.000000300 0.000001953 -0.000002374 4 8 0.000000147 0.000001811 0.000000689 5 7 -0.000000210 -0.000001603 0.000003056 6 7 0.000000022 -0.000000236 -0.000001241 7 7 -0.000000171 0.000000216 0.000004315 8 7 -0.000000287 -0.000001657 0.000005038 9 7 0.000000295 0.000003334 0.000002310 10 6 0.000000044 0.000000025 -0.000000267 11 6 0.000000053 -0.000000473 -0.000002332 12 6 -0.000000213 -0.000001896 0.000001303 13 6 0.000000107 0.000000567 -0.000000866 14 6 0.000000293 0.000001462 -0.000003781 15 6 -0.000000021 -0.000001381 -0.000001831 16 6 -0.000000069 -0.000000992 -0.000001668 17 6 0.000000225 0.000002604 -0.000000607 18 6 -0.000000134 -0.000001510 -0.000000873 19 6 0.000000027 -0.000000565 -0.000002231 20 6 0.000000299 0.000003091 -0.000001055 21 6 -0.000000446 -0.000002544 0.000003485 22 6 -0.000000289 -0.000003661 -0.000001210 23 6 0.000000211 0.000001503 -0.000001904 24 6 -0.000000028 -0.000000493 -0.000000201 25 6 -0.000000277 0.000000073 0.000005536 26 6 -0.000000060 -0.000001698 0.000000221 27 6 0.000000213 0.000001747 0.000000027 28 6 -0.000000056 -0.000000715 0.000000596 29 6 0.000000442 0.000002743 0.000000907 30 6 0.000000240 0.000001519 0.000001069 31 6 -0.000000397 0.000002340 0.000002058 32 1 -0.000000031 -0.000001735 -0.000003166 33 1 -0.000000232 -0.000001971 0.000001958 34 1 -0.000000324 -0.000003384 0.000000533 35 1 0.000000362 0.000002730 -0.000002971 36 1 0.000000346 0.000002087 -0.000004173 37 1 0.000000306 0.000001058 -0.000005263 38 1 0.000000073 0.000001924 0.000002169 39 1 0.000000345 0.000003826 0.000000066 40 1 -0.000000040 -0.000001808 -0.000002856 41 1 0.000000451 0.000004693 -0.000000831 42 1 -0.000000458 -0.000004029 0.000002623 43 1 -0.000000383 -0.000004948 -0.000001063 44 1 -0.000000161 0.000001187 0.000006775 45 1 -0.000000320 -0.000003437 0.000000046 46 1 0.000000224 0.000002659 -0.000000200 47 1 -0.000000257 -0.000001712 0.000001174 48 1 0.000000320 0.000004415 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000043 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.97285083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 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0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.556944D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590382 2 9 0 -3.561667 -1.047580 1.718910 3 9 0 -6.947795 -0.992666 -1.521987 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790812 -0.214902 8 7 0 -3.938696 3.410092 0.846409 9 7 0 8.794535 0.586766 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400447 2.371650 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172202 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707190 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491203 0.029705 -0.683634 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718019 0.172071 -2.524617 40 1 0 -5.975990 -1.370746 0.872261 41 1 0 -5.105988 -0.185767 -3.169058 42 1 0 -3.784171 1.870326 2.347763 43 1 0 3.092612 -1.056653 3.208756 44 1 0 -3.189264 4.403717 -0.904960 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254120 -0.529264 -1.559050 47 1 0 7.242932 -0.013655 1.340671 48 1 0 5.451397 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945225 7 N 5.805429 4.562482 6.340300 2.859830 1.361121 8 N 6.986773 4.557878 5.835088 4.799754 2.196674 9 N 9.349130 12.933760 15.822809 9.619383 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432081 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058494 6.174876 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792304 27 C 4.985254 8.162598 11.110695 5.013457 7.062877 28 C 6.062620 10.025127 13.530507 7.443750 8.886004 29 C 6.297770 9.529672 12.338189 6.196080 8.251321 30 C 6.763654 10.391966 13.503879 7.326110 9.099926 31 C 8.182347 11.784568 14.765716 8.563968 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993182 5.760226 4.855195 2.130670 43 H 2.443859 6.819029 11.099270 6.059639 6.589886 44 H 7.884372 6.061354 6.605167 4.668719 3.130922 45 H 4.404922 8.662802 12.625252 6.917484 7.887811 46 H 4.928049 7.580806 10.212502 4.182410 6.530087 47 H 6.755821 10.860544 14.509652 8.450484 9.722042 48 H 7.127429 10.038850 12.483708 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466480 12.256878 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858739 20 C 6.819292 4.602646 4.890935 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107206 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016458 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831009 11.546992 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719977 41 H 7.550323 5.200333 5.515139 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325644 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411080 6.556638 5.516104 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333402 4.472185 3.733568 47 H 8.292700 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838657 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126870 6.925433 4.114315 4.741020 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124060 9.107342 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172233 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162572 3.951298 5.120881 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131648 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392486 12.197025 2.426404 10.192425 29 C 9.578555 4.954243 11.045008 2.426765 9.313706 30 C 10.390705 5.209824 12.190145 2.806816 10.223980 31 C 11.664534 6.608725 13.464014 4.230153 11.363389 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893321 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504529 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714136 5.933335 5.295418 7.529870 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582140 8.530581 2.162913 10.014828 5.867917 41 H 5.564916 9.384275 2.144977 9.807312 5.253718 42 H 1.081380 6.874141 4.810137 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506045 5.764049 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908156 5.048811 13.172237 3.409707 11.036668 48 H 10.015838 5.899597 11.226526 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238249 6.895623 6.475927 7.220500 34 H 6.981250 6.634798 8.246192 7.954536 8.686311 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374371 7.590608 6.620106 7.638409 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057263 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276991 8.868903 10.477781 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765277 10.700648 9.688533 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187949 4.674233 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821926 6.887714 6.744692 46 H 4.593652 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047595 8.556578 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157125 6.977051 4.550297 5.268855 4.181594 43 H 6.855972 5.696007 6.559567 8.254984 9.370027 44 H 7.140240 8.292000 3.748075 4.555457 6.653479 45 H 8.034872 6.819067 7.355565 9.204815 11.167890 46 H 5.409834 4.671597 4.716086 6.090209 9.581978 47 H 9.745261 8.545931 8.813006 10.686229 13.296654 48 H 7.740744 6.969863 6.781619 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571458 9.171471 2.215261 10.154325 0.000000 46 H 8.520653 8.399926 4.799604 8.141212 4.297877 47 H 13.147742 11.232124 4.669341 11.549318 2.454356 48 H 10.575810 10.630542 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679864360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3366 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1279 573. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 -0.000004132 -0.000002007 2 9 -0.000000175 -0.000003010 -0.000001978 3 9 0.000000296 0.000001951 -0.000002378 4 8 0.000000141 0.000001790 0.000000686 5 7 -0.000000258 -0.000001630 0.000003127 6 7 0.000000036 -0.000000254 -0.000001187 7 7 -0.000000088 0.000000245 0.000004213 8 7 -0.000000232 -0.000001710 0.000005037 9 7 0.000000174 0.000003296 0.000002366 10 6 0.000000045 0.000000038 -0.000000273 11 6 0.000000055 -0.000000505 -0.000002335 12 6 -0.000000191 -0.000001907 0.000001287 13 6 0.000000118 0.000000559 -0.000000826 14 6 0.000000279 0.000001472 -0.000003772 15 6 -0.000000014 -0.000001329 -0.000001877 16 6 -0.000000063 -0.000000994 -0.000001678 17 6 0.000000216 0.000002601 -0.000000628 18 6 -0.000000124 -0.000001498 -0.000000916 19 6 0.000000033 -0.000000560 -0.000002244 20 6 0.000000307 0.000003093 -0.000001052 21 6 -0.000000517 -0.000002458 0.000003466 22 6 -0.000000254 -0.000003637 -0.000001230 23 6 0.000000203 0.000001499 -0.000001884 24 6 -0.000000051 -0.000000508 -0.000000163 25 6 -0.000000330 0.000000042 0.000005624 26 6 -0.000000174 -0.000001713 0.000000250 27 6 0.000000119 0.000001711 0.000000090 28 6 -0.000000112 -0.000000750 0.000000911 29 6 0.000000170 0.000002697 0.000000731 30 6 0.000000074 0.000001473 0.000001152 31 6 0.000000266 0.000002517 0.000001753 32 1 -0.000000035 -0.000001738 -0.000003169 33 1 -0.000000244 -0.000001957 0.000001959 34 1 -0.000000332 -0.000003370 0.000000530 35 1 0.000000361 0.000002728 -0.000002974 36 1 0.000000349 0.000002086 -0.000004177 37 1 0.000000305 0.000001055 -0.000005265 38 1 0.000000070 0.000001944 0.000002163 39 1 0.000000345 0.000003823 0.000000071 40 1 -0.000000038 -0.000001808 -0.000002850 41 1 0.000000453 0.000004696 -0.000000836 42 1 -0.000000446 -0.000004031 0.000002630 43 1 -0.000000386 -0.000004955 -0.000001062 44 1 -0.000000149 0.000001182 0.000006760 45 1 -0.000000310 -0.000003443 0.000000027 46 1 0.000000247 0.000002670 -0.000000199 47 1 -0.000000188 -0.000001706 0.000001191 48 1 0.000000349 0.000004433 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.01153732D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.379014D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127333 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172071 -2.524617 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185768 -3.169056 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189263 4.403717 -0.904962 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805430 4.562484 6.340301 2.859830 1.361122 8 N 6.986774 4.557880 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776871 25 C 6.931855 5.058495 6.174876 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443752 8.886004 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169611 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914401 5.431924 3.124688 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993184 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884373 6.061356 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887812 46 H 4.928049 7.580805 10.212502 4.182409 6.530084 47 H 6.755821 10.860544 14.509653 8.450486 9.722043 48 H 7.127429 10.038849 12.483709 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484111 3.630269 4.466479 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602646 4.890934 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938485 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863138 4.835585 6.807086 27 C 2.837544 6.984253 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899380 3.515398 7.935418 29 C 4.222036 8.044968 10.217631 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902051 1.933723 39 H 5.242482 3.558758 4.831008 11.546994 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995553 4.713481 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244682 9.945071 5.638848 7.038272 46 H 2.461208 6.384405 8.546421 5.654465 5.008883 47 H 5.844826 9.812651 11.704494 3.497562 8.886343 48 H 4.853919 8.325641 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594443 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925433 4.114315 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128007 7.414803 5.156951 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162572 3.951298 5.120880 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448910 4.657663 8.147963 5.913763 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288678 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045009 2.426765 9.313703 30 C 10.390704 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773155 3.893321 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610775 7.203547 3.373311 7.386086 4.187153 40 H 4.582141 8.530580 2.162912 10.014827 5.867918 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506046 5.764049 8.849787 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474314 46 H 7.865906 4.051424 8.926236 2.148217 7.687787 47 H 10.908157 5.048811 13.172238 3.409707 11.036669 48 H 10.015836 5.899597 11.226526 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895623 6.475925 7.220499 34 H 6.981250 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928007 5.496707 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765275 10.700649 9.688531 10.625083 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312315 4.500840 4.652593 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811265 6.567304 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887714 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181594 43 H 6.855971 5.696007 6.559569 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819067 7.355567 9.204817 11.167889 46 H 5.409835 4.671600 4.716084 6.090209 9.581978 47 H 9.745261 8.545931 8.813008 10.686231 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571460 9.171472 2.215260 10.154328 0.000000 46 H 8.520654 8.399924 4.799604 8.141208 4.297877 47 H 13.147743 11.232125 4.669340 11.549319 2.454356 48 H 10.575812 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679552228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3187 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3037 1892. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000004129 -0.000001992 2 9 -0.000000182 -0.000003006 -0.000001986 3 9 0.000000278 0.000001950 -0.000002384 4 8 0.000000152 0.000001783 0.000000699 5 7 -0.000000159 -0.000001699 0.000003130 6 7 -0.000000022 -0.000000255 -0.000001136 7 7 -0.000000121 0.000000218 0.000004266 8 7 -0.000000195 -0.000001634 0.000004927 9 7 0.000000187 0.000003306 0.000002360 10 6 0.000000020 0.000000023 -0.000000256 11 6 0.000000056 -0.000000486 -0.000002308 12 6 -0.000000185 -0.000001899 0.000001276 13 6 0.000000104 0.000000555 -0.000000827 14 6 0.000000292 0.000001475 -0.000003770 15 6 0.000000053 -0.000001341 -0.000001948 16 6 -0.000000065 -0.000000985 -0.000001699 17 6 0.000000245 0.000002603 -0.000000591 18 6 -0.000000211 -0.000001513 -0.000001025 19 6 0.000000047 -0.000000557 -0.000002239 20 6 0.000000295 0.000003096 -0.000001073 21 6 -0.000000501 -0.000002444 0.000003427 22 6 -0.000000238 -0.000003647 -0.000001168 23 6 0.000000208 0.000001491 -0.000001855 24 6 -0.000000038 -0.000000501 -0.000000158 25 6 -0.000000446 0.000000079 0.000005681 26 6 -0.000000035 -0.000001691 0.000000245 27 6 0.000000158 0.000001734 0.000000022 28 6 -0.000000079 -0.000000723 0.000000645 29 6 0.000000399 0.000002737 0.000000855 30 6 0.000000168 0.000001496 0.000001150 31 6 -0.000000103 0.000002415 0.000001918 32 1 -0.000000024 -0.000001733 -0.000003176 33 1 -0.000000249 -0.000001963 0.000001963 34 1 -0.000000328 -0.000003373 0.000000526 35 1 0.000000358 0.000002722 -0.000002973 36 1 0.000000350 0.000002088 -0.000004174 37 1 0.000000304 0.000001056 -0.000005267 38 1 0.000000068 0.000001945 0.000002160 39 1 0.000000345 0.000003825 0.000000064 40 1 -0.000000038 -0.000001807 -0.000002855 41 1 0.000000453 0.000004696 -0.000000841 42 1 -0.000000453 -0.000004061 0.000002659 43 1 -0.000000370 -0.000004951 -0.000001031 44 1 -0.000000138 0.000001179 0.000006762 45 1 -0.000000322 -0.000003438 0.000000044 46 1 0.000000229 0.000002659 -0.000000203 47 1 -0.000000246 -0.000001710 0.000001180 48 1 0.000000323 0.000004417 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000035 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 Trust test= 0.00D+00 RLast= 4.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.09395537D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 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-0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 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 0.000005 0.000004 NO Predicted change in Energy=-6.525399D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561667 -1.047582 1.718909 3 9 0 -6.947795 -0.992662 -1.521988 4 8 0 -0.807759 0.398529 -1.194510 5 7 0 -2.257176 1.996785 0.867207 6 7 0 1.600883 -1.023179 0.196056 7 7 0 -2.030859 2.790812 -0.214899 8 7 0 -3.938696 3.410091 0.846409 9 7 0 8.794534 0.586766 -1.735848 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829433 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410687 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439292 -0.162853 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271854 -1.035239 0.121275 20 6 0 -4.765942 -0.361743 -2.155280 21 6 0 -3.400448 2.371648 1.469804 22 6 0 2.418390 -1.093080 2.364940 23 6 0 -5.660447 -0.795982 -1.188873 24 6 0 3.998590 -0.576511 0.455488 25 6 0 -3.068674 3.618148 -0.172200 26 6 0 5.138367 -0.425953 1.262438 27 6 0 4.132251 -0.415496 -0.932906 28 6 0 6.369732 -0.127323 0.707191 29 6 0 5.359254 -0.116874 -1.500660 30 6 0 6.491202 0.029706 -0.683635 31 6 0 7.755720 0.335792 -1.260865 32 1 0 -1.480742 -1.969851 1.007717 33 1 0 -0.388572 1.150083 1.200265 34 1 0 -1.755647 0.368896 2.023100 35 1 0 -0.120342 -1.965570 -1.733713 36 1 0 -1.752281 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067924 1.334591 -1.263356 39 1 0 -2.718018 0.172074 -2.524616 40 1 0 -5.975991 -1.370746 0.872260 41 1 0 -5.105988 -0.185763 -3.169058 42 1 0 -3.784173 1.870322 2.347762 43 1 0 3.092613 -1.056654 3.208755 44 1 0 -3.189261 4.403717 -0.904957 45 1 0 5.064146 -0.542757 2.339073 46 1 0 3.254123 -0.529277 -1.559052 47 1 0 7.242929 -0.013641 1.340672 48 1 0 5.451400 0.004591 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899496 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123538 4.945224 7 N 5.805427 4.562484 6.340301 2.859830 1.361122 8 N 6.986772 4.557878 5.835085 4.799752 2.196674 9 N 9.349130 12.933760 15.822808 9.619382 11.441343 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970758 4.342599 5.732921 19 C 6.533213 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731760 4.208777 1.345629 22 C 1.710343 6.015024 10.141189 5.030171 5.800981 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679560 11.131350 5.174378 6.776870 25 C 6.931853 5.058495 6.174874 4.064825 2.089907 26 C 4.687709 8.734150 12.415695 6.486353 7.792298 27 C 4.985254 8.162600 11.110696 5.013459 7.062880 28 C 6.062620 10.025126 13.530506 7.443747 8.885999 29 C 6.297770 9.529674 12.338190 6.196081 8.251324 30 C 6.763654 10.391966 13.503878 7.326108 9.099925 31 C 8.182347 11.784568 14.765715 8.563966 10.370423 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160727 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124689 5.125770 37 H 3.964989 4.650941 7.072076 3.841345 5.918626 38 H 5.097640 4.559321 6.328972 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338707 3.878970 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993181 5.760221 4.855194 2.130670 43 H 2.443860 6.819030 11.099271 6.059638 6.589884 44 H 7.884370 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662800 12.625250 6.917478 7.887802 46 H 4.928049 7.580809 10.212503 4.182415 6.530094 47 H 6.755821 10.860543 14.509650 8.450480 9.722035 48 H 7.127429 10.038852 12.483710 6.421644 8.674014 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295652 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680552 3.328955 4.134772 11.886605 1.529507 14 C 2.976543 5.407495 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139330 4.254442 12.994398 2.566520 17 C 5.484110 3.630270 4.466476 12.256877 2.548566 18 C 1.377986 6.117523 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697242 14.280864 3.858740 20 C 6.819292 4.602647 4.890931 13.600077 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512925 22 C 2.318892 6.444843 7.937066 7.764893 4.747995 23 C 7.395713 5.194962 4.979744 14.531265 4.325160 24 C 2.452716 6.938482 8.890800 5.399652 5.567640 25 C 6.594110 1.327919 1.355651 12.343823 4.069052 26 C 3.742678 7.995493 9.863132 4.835584 6.807083 27 C 2.837544 6.984258 9.107209 4.835921 5.722695 28 C 4.879112 8.940677 10.899375 3.515398 7.935415 29 C 4.222036 8.044973 10.217636 3.514480 7.023155 30 C 5.079138 8.970449 11.070267 2.592837 8.037838 31 C 6.469269 10.143880 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223297 9.657511 2.161856 34 H 4.067218 3.309088 3.924178 11.201941 2.202354 35 H 2.752222 5.346030 7.080578 9.273049 2.816442 36 H 4.023679 5.499990 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837759 10.016459 3.494632 38 H 3.848570 2.036439 4.123123 9.902049 1.933723 39 H 5.242480 3.558759 4.831006 11.546990 2.716234 40 H 7.614925 5.836484 5.196887 15.126218 4.719978 41 H 7.550323 5.200333 5.515134 13.995549 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897774 43 H 3.361954 7.264597 8.658625 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244668 9.945060 5.638847 7.038267 46 H 2.461208 6.384416 8.546432 5.654464 5.008888 47 H 5.844826 9.812640 11.704485 3.497562 8.886339 48 H 4.853920 8.325650 10.558226 3.495618 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842428 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406132 5.982987 5.410252 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528371 24 C 4.932483 5.641998 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160034 6.687946 8.310171 6.611824 4.721850 27 C 5.227209 6.046811 7.132303 5.283690 4.131877 28 C 7.355722 7.865973 9.434866 7.672178 5.972264 29 C 6.590918 7.326707 8.411081 6.556638 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493767 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866094 3.708905 6.203338 5.552555 43 H 4.942701 5.337198 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034358 45 H 6.337517 6.752507 8.532472 6.954347 4.842800 46 H 4.582426 5.548947 6.333405 4.472183 3.733568 47 H 8.292700 8.715856 10.397184 8.668042 6.866040 48 H 7.061069 7.838662 8.701084 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402403 4.126867 6.925433 4.114312 4.741016 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779544 1.463873 9.287802 9.147637 25 C 4.567562 4.128006 7.414801 5.156950 4.759501 26 C 9.124058 9.107340 2.503343 10.490289 10.477607 27 C 8.196844 7.623734 2.482315 9.483278 8.981922 28 C 10.336198 10.121190 3.772431 11.691626 11.500084 29 C 9.524193 8.803319 3.759334 10.793263 10.149290 30 C 10.525038 9.993442 4.270586 11.838559 11.359677 31 C 11.874154 11.218450 5.693911 13.172233 12.572929 32 H 2.772186 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201400 35 H 4.537548 3.777306 4.084654 5.553788 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554959 4.597896 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935052 5.020589 4.165142 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308333 4.620368 7.162573 3.951294 5.120876 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657663 8.147961 5.913763 5.172895 45 H 9.206972 9.459179 2.733605 10.582724 10.810301 46 H 7.470494 6.707306 2.674824 8.704698 8.043941 47 H 11.248155 11.131645 4.647485 12.615481 12.512227 48 H 9.895998 8.927112 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712753 8.830938 0.000000 24 C 8.029087 2.531775 9.800464 0.000000 25 C 2.088064 7.664243 5.218760 8.242292 0.000000 26 C 8.987821 3.009791 11.079721 1.404608 9.261126 27 C 8.383480 3.777860 9.803429 1.404076 8.288683 28 C 10.113499 4.392486 12.197024 2.426404 10.192418 29 C 9.578558 4.954243 11.045009 2.426765 9.313708 30 C 10.390705 5.209824 12.190144 2.806816 10.223978 31 C 11.664534 6.608724 13.464013 4.230153 11.363387 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261330 3.777205 6.106375 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311345 4.899526 5.688370 4.867000 6.504528 36 H 5.949460 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933336 5.295419 7.529869 38 H 3.739829 5.586815 5.063216 5.681223 3.226183 39 H 4.610773 7.203545 3.373312 7.386084 4.187152 40 H 4.582138 8.530581 2.162912 10.014828 5.867917 41 H 5.564913 9.384275 2.144977 9.807311 5.253716 42 H 1.081380 6.874142 4.810132 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440740 44 H 3.132634 8.506042 5.764048 8.849785 1.081015 45 H 8.994373 2.702508 11.292804 2.164357 9.474301 46 H 7.865917 4.051424 8.926238 2.148217 7.687799 47 H 10.908150 5.048811 13.172235 3.409707 11.036658 48 H 10.015844 5.899597 11.226527 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069397 7.517382 8.391114 33 H 5.747591 5.238252 6.895619 6.475930 7.220499 34 H 6.981248 6.634801 8.246190 7.954538 8.686311 35 H 6.245107 4.596582 7.173439 5.787743 6.985436 36 H 7.692486 6.284875 8.739829 7.524399 8.674141 37 H 6.527786 5.374369 7.590611 6.620105 7.638410 38 H 6.928001 5.496710 7.831920 6.593306 7.692801 39 H 8.741979 7.057263 9.649944 8.147043 9.392509 40 H 11.161264 10.312501 12.409280 11.648636 12.641716 41 H 11.164347 9.507797 12.112839 10.597622 11.862486 42 H 9.276989 8.868907 10.477779 10.117389 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867761 8.765280 10.700640 9.688535 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550975 4.312316 4.500840 4.652593 3.455861 40 H 14.000800 4.537019 6.138519 4.707662 6.436888 41 H 13.012946 5.811267 6.567303 6.204106 5.484942 42 H 12.187949 4.674232 3.655900 2.544524 6.692993 43 H 6.607646 5.156944 4.585015 5.190722 5.964662 44 H 11.681922 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821917 6.887709 6.744694 46 H 4.593652 5.575168 4.868603 6.223851 3.671574 47 H 2.674519 8.946511 7.720995 9.032520 8.214598 48 H 2.673212 8.049073 7.047600 8.556582 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157122 6.977050 4.550295 5.268852 4.181590 43 H 6.855972 5.696008 6.559565 8.254983 9.370028 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034874 6.819073 7.355557 9.204811 11.167888 46 H 5.409832 4.671592 4.716092 6.090211 9.581980 47 H 9.745263 8.545935 8.813000 10.686225 13.296653 48 H 7.740743 6.969860 6.781623 8.171289 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034068 0.000000 43 H 10.423627 7.523210 0.000000 44 H 5.464734 4.165596 9.284408 0.000000 45 H 11.571455 9.171465 2.215261 10.154313 0.000000 46 H 8.520655 8.399933 4.799604 8.141220 4.297877 47 H 13.147738 11.232120 4.669340 11.549307 2.454356 48 H 10.575811 10.630548 6.335601 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680858940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2271 2048. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000004111 -0.000002054 2 9 -0.000000183 -0.000003006 -0.000002002 3 9 0.000000257 0.000001945 -0.000002389 4 8 0.000000120 0.000001840 0.000000701 5 7 -0.000000373 -0.000001465 0.000003010 6 7 0.000000081 -0.000000236 -0.000001261 7 7 -0.000000141 0.000000172 0.000004339 8 7 -0.000000403 -0.000001668 0.000005144 9 7 0.000000218 0.000003307 0.000002346 10 6 0.000000009 0.000000064 -0.000000283 11 6 0.000000052 -0.000000508 -0.000002354 12 6 -0.000000227 -0.000001836 0.000001305 13 6 0.000000075 0.000000540 -0.000000861 14 6 0.000000269 0.000001469 -0.000003770 15 6 -0.000000131 -0.000001369 -0.000001791 16 6 0.000000021 -0.000000978 -0.000001690 17 6 0.000000246 0.000002594 -0.000000564 18 6 -0.000000022 -0.000001492 -0.000000770 19 6 0.000000028 -0.000000571 -0.000002209 20 6 0.000000337 0.000003102 -0.000001066 21 6 -0.000000326 -0.000002675 0.000003545 22 6 -0.000000275 -0.000003640 -0.000001260 23 6 0.000000214 0.000001507 -0.000001905 24 6 -0.000000038 -0.000000506 -0.000000173 25 6 -0.000000102 0.000000003 0.000005461 26 6 -0.000000248 -0.000001729 0.000000228 27 6 0.000000138 0.000001713 0.000000147 28 6 -0.000000125 -0.000000772 0.000001031 29 6 0.000000075 0.000002691 0.000000673 30 6 0.000000048 0.000001470 0.000001121 31 6 0.000000304 0.000002527 0.000001736 32 1 -0.000000024 -0.000001741 -0.000003173 33 1 -0.000000265 -0.000001969 0.000001961 34 1 -0.000000320 -0.000003375 0.000000517 35 1 0.000000363 0.000002730 -0.000002978 36 1 0.000000354 0.000002087 -0.000004175 37 1 0.000000308 0.000001050 -0.000005264 38 1 0.000000091 0.000001903 0.000002157 39 1 0.000000323 0.000003813 0.000000077 40 1 -0.000000047 -0.000001812 -0.000002843 41 1 0.000000449 0.000004694 -0.000000833 42 1 -0.000000461 -0.000003997 0.000002612 43 1 -0.000000422 -0.000004956 -0.000001110 44 1 -0.000000175 0.000001227 0.000006737 45 1 -0.000000298 -0.000003441 0.000000010 46 1 0.000000252 0.000002671 -0.000000209 47 1 -0.000000165 -0.000001700 0.000001190 48 1 0.000000364 0.000004434 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000026 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 Trust test= 0.00D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.63151790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 -0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 A44 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A45 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 0.00000 0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 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 0.000006 0.000004 NO Predicted change in Energy=-5.981864D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561665 -1.047582 1.718910 3 9 0 -6.947796 -0.992667 -1.521984 4 8 0 -0.807761 0.398529 -1.194513 5 7 0 -2.257177 1.996787 0.867204 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790811 -0.214905 8 7 0 -3.938696 3.410093 0.846407 9 7 0 8.794535 0.586766 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795986 -1.188870 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068676 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132250 -0.415485 -0.932904 28 6 0 6.369735 -0.127335 0.707191 29 6 0 5.359253 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150086 1.200262 34 1 0 -1.755647 0.368899 2.023098 35 1 0 -0.120341 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067926 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975989 -1.370748 0.872263 41 1 0 -5.105991 -0.185767 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189264 4.403716 -0.904963 45 1 0 5.064150 -0.542778 2.339073 46 1 0 3.254120 -0.529258 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945225 7 N 5.805430 4.562484 6.340301 2.859829 1.361122 8 N 6.986774 4.557881 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822811 9.619385 11.441345 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342602 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731764 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800984 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174381 6.776872 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734150 12.415698 6.486359 7.792306 27 C 4.985254 8.162597 11.110696 5.013458 7.062875 28 C 6.062620 10.025126 13.530508 7.443753 8.886006 29 C 6.297770 9.529671 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326111 9.099926 31 C 8.182347 11.784567 14.765718 8.563969 10.370425 32 H 2.792845 2.384663 6.102700 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097643 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059641 6.589887 44 H 7.884373 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625253 6.917487 7.887814 46 H 4.928049 7.580805 10.212503 4.182409 6.530084 47 H 6.755821 10.860544 14.509654 8.450487 9.722045 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295653 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976543 5.407493 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484112 3.630269 4.466479 12.256880 2.548566 18 C 1.377986 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280865 3.858740 20 C 6.819293 4.602645 4.890933 13.600080 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444847 7.937068 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531267 4.325160 24 C 2.452716 6.938486 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069052 26 C 3.742678 7.995503 9.863140 4.835585 6.807087 27 C 2.837544 6.984254 9.107204 4.835921 5.722693 28 C 4.879112 8.940686 10.899382 3.515398 7.935418 29 C 4.222036 8.044969 10.217631 3.514480 7.023153 30 C 5.079138 8.970452 11.070269 2.592837 8.037840 31 C 6.469269 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848572 2.036438 4.123123 9.902052 1.933723 39 H 5.242482 3.558757 4.831007 11.546995 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550325 5.200332 5.515137 13.995554 4.713482 42 H 6.480819 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244684 9.945073 5.638848 7.038273 46 H 2.461208 6.384404 8.546421 5.654465 5.008883 47 H 5.844826 9.812653 11.704496 3.497562 8.886343 48 H 4.853919 8.325640 10.558216 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046807 7.132302 5.283692 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793833 8.952483 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715864 10.397189 8.668040 6.866040 48 H 7.061069 7.838656 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126870 6.925434 4.114316 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779547 1.463872 9.287802 9.147639 25 C 4.567563 4.128006 7.414804 5.156951 4.759502 26 C 9.124060 9.107344 2.503343 10.490290 10.477611 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336199 10.121194 3.772431 11.691628 11.500088 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551184 38 H 3.973646 2.853029 4.935055 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308339 4.620372 7.162573 3.951299 5.120880 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147964 5.913764 5.172895 45 H 9.206974 9.459185 2.733605 10.582726 10.810306 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248157 11.131651 4.647485 12.615483 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218761 8.242294 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261136 27 C 8.383475 3.777860 9.803429 1.404076 8.288678 28 C 10.113504 4.392485 12.197026 2.426404 10.192428 29 C 9.578553 4.954243 11.045009 2.426765 9.313704 30 C 10.390705 5.209824 12.190146 2.806816 10.223980 31 C 11.664535 6.608725 13.464015 4.230153 11.363390 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777209 6.106375 4.773156 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739829 5.586819 5.063217 5.681227 3.226182 39 H 4.610774 7.203548 3.373311 7.386087 4.187152 40 H 4.582142 8.530579 2.162912 10.014827 5.867919 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874143 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764049 8.849788 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474317 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908159 5.048811 13.172238 3.409707 11.036671 48 H 10.015836 5.899597 11.226527 3.410439 9.561477 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238247 6.895625 6.475926 7.220500 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590607 6.620108 7.638409 38 H 6.928009 5.496707 7.831928 6.593304 7.692805 39 H 8.741985 7.057264 9.649950 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112844 10.597624 11.862490 42 H 9.276993 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867772 8.765275 10.700651 9.688531 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311179 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012950 5.811266 6.567304 6.204105 5.484944 42 H 12.187949 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585019 5.190724 5.964662 44 H 11.681926 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887716 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721004 9.032525 8.214596 48 H 2.673212 8.049073 7.047593 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550297 5.268854 4.181596 43 H 6.855971 5.696007 6.559569 8.254986 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819065 7.355568 9.204818 11.167889 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745260 8.545930 8.813010 10.686232 13.296654 48 H 7.740745 6.969865 6.781618 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284412 0.000000 45 H 11.571461 9.171474 2.215260 10.154330 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232126 4.669340 11.549322 2.454356 48 H 10.575812 10.630540 6.335601 9.838779 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678973095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3344 2930. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000004070 -0.000002081 2 9 -0.000000196 -0.000003001 -0.000001988 3 9 0.000000269 0.000001950 -0.000002380 4 8 0.000000115 0.000001853 0.000000705 5 7 -0.000000269 -0.000001447 0.000002913 6 7 0.000000157 -0.000000184 -0.000001389 7 7 -0.000000307 0.000000115 0.000004538 8 7 -0.000000558 -0.000001539 0.000005156 9 7 0.000000291 0.000003336 0.000002311 10 6 0.000000017 0.000000067 -0.000000261 11 6 0.000000024 -0.000000467 -0.000002394 12 6 -0.000000260 -0.000001792 0.000001333 13 6 0.000000079 0.000000538 -0.000000909 14 6 0.000000288 0.000001449 -0.000003785 15 6 -0.000000213 -0.000001462 -0.000001657 16 6 0.000000000 -0.000000981 -0.000001663 17 6 0.000000231 0.000002598 -0.000000566 18 6 0.000000041 -0.000001505 -0.000000619 19 6 0.000000017 -0.000000573 -0.000002209 20 6 0.000000331 0.000003096 -0.000001050 21 6 -0.000000169 -0.000002801 0.000003523 22 6 -0.000000338 -0.000003670 -0.000001325 23 6 0.000000223 0.000001510 -0.000001938 24 6 -0.000000039 -0.000000494 -0.000000202 25 6 0.000000039 0.000000018 0.000005313 26 6 -0.000000274 -0.000001744 0.000000176 27 6 0.000000167 0.000001732 0.000000191 28 6 -0.000000117 -0.000000772 0.000000994 29 6 0.000000117 0.000002705 0.000000697 30 6 0.000000140 0.000001500 0.000001076 31 6 0.000000056 0.000002443 0.000001857 32 1 -0.000000023 -0.000001739 -0.000003155 33 1 -0.000000250 -0.000002001 0.000001960 34 1 -0.000000308 -0.000003393 0.000000519 35 1 0.000000369 0.000002736 -0.000002979 36 1 0.000000351 0.000002092 -0.000004168 37 1 0.000000310 0.000001050 -0.000005259 38 1 0.000000095 0.000001881 0.000002154 39 1 0.000000335 0.000003820 0.000000079 40 1 -0.000000047 -0.000001811 -0.000002846 41 1 0.000000451 0.000004692 -0.000000826 42 1 -0.000000486 -0.000004012 0.000002624 43 1 -0.000000449 -0.000004950 -0.000001137 44 1 -0.000000206 0.000001250 0.000006751 45 1 -0.000000278 -0.000003420 0.000000001 46 1 0.000000259 0.000002664 -0.000000219 47 1 -0.000000176 -0.000001693 0.000001175 48 1 0.000000371 0.000004426 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000033 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.30768704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.364752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590381 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992667 -1.521985 4 8 0 -0.807761 0.398530 -1.194513 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030862 2.790812 -0.214903 8 7 0 -3.938696 3.410092 0.846410 9 7 0 8.794536 0.586764 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250644 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970281 15 6 0 0.517466 -1.308912 0.858054 16 6 0 -3.939334 -0.824391 0.434777 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371650 1.469805 22 6 0 2.418389 -1.093079 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998591 -0.576510 0.455490 25 6 0 -3.068677 3.618148 -0.172202 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359254 -0.116868 -1.500658 30 6 0 6.491204 0.029705 -0.683634 31 6 0 7.755722 0.335790 -1.260864 32 1 0 -1.480742 -1.969850 1.007715 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755646 0.368898 2.023098 35 1 0 -0.120341 -1.965569 -1.733713 36 1 0 -1.752279 -2.572953 -1.399087 37 1 0 -0.343098 -3.381671 -0.694409 38 1 0 -1.067926 1.334591 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185768 -3.169057 42 1 0 -3.784170 1.870326 2.347764 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189265 4.403717 -0.904960 45 1 0 5.064149 -0.542770 2.339073 46 1 0 3.254121 -0.529265 -1.559050 47 1 0 7.242932 -0.013654 1.340672 48 1 0 5.451399 0.004602 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123540 4.945225 7 N 5.805429 4.562482 6.340300 2.859830 1.361121 8 N 6.986772 4.557878 5.835089 4.799754 2.196674 9 N 9.349130 12.933760 15.822811 9.619385 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342602 5.732923 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764658 3.432082 5.731764 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131351 5.174381 6.776872 25 C 6.931853 5.058494 6.174876 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792303 27 C 4.985254 8.162598 11.110696 5.013459 7.062878 28 C 6.062620 10.025126 13.530508 7.443752 8.886004 29 C 6.297770 9.529672 12.338191 6.196082 8.251322 30 C 6.763654 10.391965 13.503880 7.326111 9.099926 31 C 8.182347 11.784568 14.765718 8.563969 10.370425 32 H 2.792845 2.384665 6.102700 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899675 2.520366 5.199144 36 H 4.846319 3.914402 5.431924 3.124688 5.125770 37 H 3.964989 4.650942 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638280 2.993183 5.760227 4.855195 2.130670 43 H 2.443859 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061354 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887810 46 H 4.928048 7.580807 10.212504 4.182413 6.530088 47 H 6.755821 10.860543 14.509653 8.450486 9.722042 48 H 7.127429 10.038850 12.483710 6.421642 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151697 13.295655 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886607 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484112 3.630270 4.466480 12.256880 2.548566 18 C 1.377987 6.117526 7.906388 6.863402 4.428454 19 C 6.873155 5.025506 4.697244 14.280865 3.858740 20 C 6.819293 4.602646 4.890935 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395714 5.194961 4.979748 14.531267 4.325160 24 C 2.452716 6.938486 8.890801 5.399653 5.567641 25 C 6.594112 1.327918 1.355652 12.343828 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837543 6.984257 9.107207 4.835921 5.722694 28 C 4.879112 8.940684 10.899380 3.515399 7.935418 29 C 4.222035 8.044973 10.217635 3.514480 7.023154 30 C 5.079138 8.970453 11.070269 2.592837 8.037840 31 C 6.469269 10.143885 12.274011 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080580 9.273049 2.816442 36 H 4.023679 5.499988 6.754222 11.015104 2.759811 37 H 3.183471 6.417009 7.837761 10.016458 3.494632 38 H 3.848573 2.036439 4.123124 9.902053 1.933723 39 H 5.242482 3.558759 4.831009 11.546995 2.716234 40 H 7.614925 5.836482 5.196889 15.126219 4.719978 41 H 7.550324 5.200332 5.515139 13.995553 4.713481 42 H 6.480819 3.238618 2.156113 13.287108 3.897775 43 H 3.361953 7.264600 8.658625 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604404 4.910120 45 H 4.100916 8.244680 9.945068 5.638848 7.038271 46 H 2.461207 6.384410 8.546427 5.654465 5.008885 47 H 5.844826 9.812650 11.704492 3.497562 8.886342 48 H 4.853919 8.325646 10.558221 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561827 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896895 4.266658 2.218648 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046808 7.132303 5.283690 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411081 6.556638 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920860 9.493145 10.793833 8.952482 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708909 6.203341 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752513 8.532475 6.954345 4.842800 46 H 4.582425 5.548941 6.333404 4.472185 3.733567 47 H 8.292701 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838658 8.701083 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785506 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402406 4.126871 6.925433 4.114315 4.741020 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779546 1.463872 9.287802 9.147639 25 C 4.567562 4.128007 7.414804 5.156950 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196843 7.623735 2.482315 9.483278 8.981923 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524193 8.803321 3.759334 10.793263 10.149291 30 C 10.525039 9.993445 4.270586 11.838560 11.359680 31 C 11.874155 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199188 4.727615 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935055 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620373 7.162571 3.951299 5.120881 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448909 4.657664 8.147964 5.913762 5.172896 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470492 6.707306 2.674824 8.704697 8.043941 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895997 8.927112 4.628948 11.105779 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712757 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242295 0.000000 26 C 8.987824 3.009792 11.079723 1.404608 9.261133 27 C 8.383477 3.777860 9.803430 1.404076 8.288682 28 C 10.113502 4.392486 12.197026 2.426404 10.192426 29 C 9.578556 4.954243 11.045010 2.426765 9.313708 30 C 10.390705 5.209824 12.190146 2.806816 10.223981 31 C 11.664535 6.608725 13.464016 4.230153 11.363391 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773155 3.893322 34 H 2.650004 4.435855 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714137 5.933335 5.295418 7.529869 38 H 3.739830 5.586818 5.063216 5.681227 3.226183 39 H 4.610776 7.203547 3.373311 7.386087 4.187154 40 H 4.582141 8.530579 2.162913 10.014827 5.867917 41 H 5.564917 9.384275 2.144976 9.807314 5.253718 42 H 1.081380 6.874140 4.810138 8.374907 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506045 5.764048 8.849789 1.081015 45 H 8.994379 2.702509 11.292807 2.164357 9.474312 46 H 7.865911 4.051424 8.926238 2.148217 7.687793 47 H 10.908156 5.048811 13.172238 3.409707 11.036668 48 H 10.015840 5.899597 11.226528 3.410439 9.561483 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747595 5.238249 6.895623 6.475927 7.220500 34 H 6.981249 6.634798 8.246191 7.954535 8.686310 35 H 6.245105 4.596583 7.173438 5.787743 6.985435 36 H 7.692485 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374370 7.590608 6.620105 7.638408 38 H 6.928007 5.496710 7.831927 6.593306 7.692805 39 H 8.741984 7.057265 9.649949 8.147045 9.392513 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164350 9.507799 12.112843 10.597624 11.862489 42 H 9.276990 8.868903 10.477780 10.117385 10.870168 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867770 8.765279 10.700649 9.688536 10.625086 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546914 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929237 2.486905 4.912092 4.842200 1.770627 38 H 8.879999 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567304 6.204106 5.484943 42 H 12.187949 4.674234 3.655899 2.544524 6.692996 43 H 6.607647 5.156944 4.585017 5.190721 5.964662 44 H 11.681928 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821925 6.887712 6.744693 46 H 4.593653 5.575168 4.868596 6.223846 3.671576 47 H 2.674519 8.946510 7.721001 9.032522 8.214597 48 H 2.673212 8.049072 7.047595 8.556578 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550297 5.268856 4.181594 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140239 8.292000 3.748075 4.555457 6.653479 45 H 8.034873 6.819068 7.355566 9.204816 11.167889 46 H 5.409833 4.671596 4.716089 6.090211 9.581979 47 H 9.745261 8.545932 8.813008 10.686231 13.296654 48 H 7.740743 6.969862 6.781621 8.171290 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523206 0.000000 44 H 5.464736 4.165596 9.284411 0.000000 45 H 11.571459 9.171469 2.215261 10.154325 0.000000 46 H 8.520656 8.399927 4.799604 8.141215 4.297877 47 H 13.147743 11.232123 4.669341 11.549319 2.454356 48 H 10.575813 10.630543 6.335601 9.838786 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679375938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3374 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000379 -0.000004150 -0.000002014 2 9 -0.000000176 -0.000003010 -0.000001996 3 9 0.000000294 0.000001951 -0.000002379 4 8 0.000000149 0.000001785 0.000000697 5 7 -0.000000236 -0.000001693 0.000003201 6 7 -0.000000125 -0.000000298 -0.000001113 7 7 -0.000000062 0.000000274 0.000004160 8 7 -0.000000175 -0.000001746 0.000005026 9 7 0.000000115 0.000003280 0.000002394 10 6 0.000000058 0.000000010 -0.000000281 11 6 0.000000109 -0.000000498 -0.000002269 12 6 -0.000000170 -0.000001956 0.000001277 13 6 0.000000092 0.000000569 -0.000000818 14 6 0.000000290 0.000001478 -0.000003772 15 6 0.000000085 -0.000001294 -0.000001968 16 6 -0.000000060 -0.000000986 -0.000001680 17 6 0.000000232 0.000002600 -0.000000611 18 6 -0.000000156 -0.000001487 -0.000001058 19 6 0.000000055 -0.000000559 -0.000002229 20 6 0.000000304 0.000003095 -0.000001069 21 6 -0.000000575 -0.000002385 0.000003425 22 6 -0.000000249 -0.000003642 -0.000001173 23 6 0.000000184 0.000001494 -0.000001879 24 6 -0.000000036 -0.000000502 -0.000000185 25 6 -0.000000414 0.000000086 0.000005652 26 6 -0.000000135 -0.000001702 0.000000224 27 6 0.000000141 0.000001715 0.000000066 28 6 -0.000000096 -0.000000739 0.000000880 29 6 0.000000190 0.000002692 0.000000762 30 6 0.000000019 0.000001457 0.000001184 31 6 0.000000304 0.000002531 0.000001739 32 1 -0.000000033 -0.000001732 -0.000003182 33 1 -0.000000246 -0.000001950 0.000001956 34 1 -0.000000332 -0.000003360 0.000000526 35 1 0.000000352 0.000002719 -0.000002964 36 1 0.000000353 0.000002085 -0.000004177 37 1 0.000000299 0.000001064 -0.000005271 38 1 0.000000066 0.000001949 0.000002167 39 1 0.000000352 0.000003827 0.000000069 40 1 -0.000000039 -0.000001808 -0.000002854 41 1 0.000000447 0.000004696 -0.000000844 42 1 -0.000000437 -0.000004026 0.000002618 43 1 -0.000000328 -0.000004950 -0.000000993 44 1 -0.000000141 0.000001159 0.000006779 45 1 -0.000000312 -0.000003447 0.000000054 46 1 0.000000251 0.000002674 -0.000000195 47 1 -0.000000193 -0.000001707 0.000001173 48 1 0.000000358 0.000004437 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000030 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 Trust test= 0.00D+00 RLast= 7.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.25832147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 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2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 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3.13658 D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.688715D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257176 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127333 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120341 -1.965571 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784170 1.870327 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403716 -0.904963 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529259 -1.559049 47 1 0 7.242932 -0.013658 1.340671 48 1 0 5.451397 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557881 5.835087 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529671 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198065 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887812 46 H 4.928049 7.580805 10.212502 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450486 9.722043 48 H 7.127429 10.038849 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602646 4.890932 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995500 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515399 7.935417 29 C 4.222036 8.044967 10.217630 3.514481 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836484 5.196890 15.126219 4.719978 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244681 9.945071 5.638848 7.038272 46 H 2.461208 6.384404 8.546420 5.654465 5.008883 47 H 5.844826 9.812650 11.704493 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567563 4.128006 7.414803 5.156951 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308337 4.620370 7.162572 3.951297 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987826 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899525 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226183 39 H 4.610774 7.203547 3.373312 7.386086 4.187152 40 H 4.582141 8.530580 2.162913 10.014827 5.867918 41 H 5.564914 9.384276 2.144976 9.807313 5.253716 42 H 1.081380 6.874142 4.810135 8.374907 3.149133 43 H 7.545665 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849786 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474314 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908157 5.048811 13.172238 3.409707 11.036668 48 H 10.015835 5.899597 11.226526 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238246 6.895623 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620108 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741983 7.057263 9.649949 8.147043 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765274 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681923 6.870207 4.781418 5.187346 7.118492 45 H 4.579954 6.829689 5.821927 6.887715 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944093 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653481 45 H 8.034871 6.819066 7.355566 9.204817 11.167889 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296654 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215260 10.154327 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232125 4.669340 11.549319 2.454356 48 H 10.575811 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679775316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004120 -0.000002051 2 9 -0.000000180 -0.000003003 -0.000001970 3 9 0.000000320 0.000001955 -0.000002370 4 8 0.000000158 0.000001776 0.000000697 5 7 -0.000000279 -0.000001664 0.000003202 6 7 0.000000016 -0.000000243 -0.000001148 7 7 -0.000000076 0.000000307 0.000004134 8 7 -0.000000191 -0.000001745 0.000005029 9 7 0.000000186 0.000003306 0.000002359 10 6 0.000000067 0.000000025 -0.000000284 11 6 0.000000106 -0.000000492 -0.000002301 12 6 -0.000000156 -0.000001948 0.000001285 13 6 0.000000142 0.000000579 -0.000000837 14 6 0.000000284 0.000001477 -0.000003763 15 6 -0.000000056 -0.000001366 -0.000001875 16 6 -0.000000086 -0.000001012 -0.000001628 17 6 0.000000175 0.000002606 -0.000000676 18 6 -0.000000015 -0.000001486 -0.000000957 19 6 0.000000009 -0.000000560 -0.000002264 20 6 0.000000301 0.000003089 -0.000001030 21 6 -0.000000567 -0.000002408 0.000003466 22 6 -0.000000230 -0.000003635 -0.000001233 23 6 0.000000206 0.000001504 -0.000001905 24 6 -0.000000035 -0.000000496 -0.000000207 25 6 -0.000000364 0.000000049 0.000005641 26 6 -0.000000318 -0.000001745 0.000000194 27 6 0.000000126 0.000001706 0.000000261 28 6 -0.000000113 -0.000000775 0.000001116 29 6 -0.000000011 0.000002680 0.000000624 30 6 -0.000000032 0.000001456 0.000001151 31 6 0.000000452 0.000002548 0.000001676 32 1 -0.000000036 -0.000001728 -0.000003184 33 1 -0.000000247 -0.000001952 0.000001960 34 1 -0.000000335 -0.000003373 0.000000534 35 1 0.000000360 0.000002725 -0.000002979 36 1 0.000000341 0.000002085 -0.000004180 37 1 0.000000303 0.000001056 -0.000005268 38 1 0.000000055 0.000001948 0.000002167 39 1 0.000000348 0.000003823 0.000000072 40 1 -0.000000038 -0.000001808 -0.000002849 41 1 0.000000462 0.000004694 -0.000000825 42 1 -0.000000431 -0.000004044 0.000002622 43 1 -0.000000407 -0.000004954 -0.000001070 44 1 -0.000000138 0.000001181 0.000006757 45 1 -0.000000278 -0.000003427 0.000000004 46 1 0.000000276 0.000002668 -0.000000210 47 1 -0.000000144 -0.000001691 0.000001181 48 1 0.000000393 0.000004435 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000038 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 Trust test= 0.00D+00 RLast= 7.11D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.44378667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86438 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.178751D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992663 -1.521983 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600884 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410090 0.846409 9 7 0 8.794536 0.586767 -1.735845 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829434 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970282 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121278 20 6 0 -4.765944 -0.361744 -2.155278 21 6 0 -3.400447 2.371649 1.469804 22 6 0 2.418389 -1.093081 2.364940 23 6 0 -5.660448 -0.795983 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172202 26 6 0 5.138367 -0.425957 1.262439 27 6 0 4.132251 -0.415493 -0.932905 28 6 0 6.369733 -0.127326 0.707192 29 6 0 5.359254 -0.116871 -1.500658 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335792 -1.260863 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755645 0.368897 2.023099 35 1 0 -0.120341 -1.965570 -1.733714 36 1 0 -1.752280 -2.572953 -1.399088 37 1 0 -0.343100 -3.381672 -0.694410 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370744 0.872264 41 1 0 -5.105991 -0.185765 -3.169056 42 1 0 -3.784170 1.870323 2.347763 43 1 0 3.092612 -1.056655 3.208755 44 1 0 -3.189265 4.403716 -0.904959 45 1 0 5.064146 -0.542763 2.339074 46 1 0 3.254123 -0.529272 -1.559051 47 1 0 7.242930 -0.013646 1.340674 48 1 0 5.451400 0.004597 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053672 2.984278 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340299 2.859830 1.361122 8 N 6.986772 4.557876 5.835083 4.799753 2.196674 9 N 9.349131 12.933760 15.822811 9.619385 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386895 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735891 3.312957 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581701 21 C 5.764658 3.432080 5.731760 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030173 5.800982 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931854 5.058493 6.174872 4.064825 2.089907 26 C 4.687708 8.734148 12.415696 6.486356 7.792300 27 C 4.985254 8.162598 11.110697 5.013460 7.062878 28 C 6.062620 10.025125 13.530507 7.443750 8.886000 29 C 6.297770 9.529673 12.338191 6.196082 8.251322 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765718 8.563969 10.370424 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544700 2.078344 34 H 3.160726 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199144 36 H 4.846319 3.914403 5.431925 3.124688 5.125770 37 H 3.964989 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528264 39 H 6.397222 4.495199 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198065 2.599265 4.766026 5.400989 42 H 5.638280 2.993180 5.760222 4.855195 2.130670 43 H 2.443860 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061353 6.605163 4.668718 3.130922 45 H 4.404922 8.662798 12.625250 6.917482 7.887804 46 H 4.928049 7.580808 10.212505 4.182415 6.530091 47 H 6.755821 10.860542 14.509652 8.450483 9.722037 48 H 7.127429 10.038851 12.483712 6.421644 8.674011 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151695 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134772 11.886607 1.529507 14 C 2.976544 5.407494 6.876426 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539523 16 C 5.548921 4.139328 4.254441 12.994400 2.566520 17 C 5.484112 3.630269 4.466477 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863403 4.428453 19 C 6.873154 5.025505 4.697240 14.280865 3.858740 20 C 6.819293 4.602645 4.890930 13.600081 3.841631 21 C 6.177426 2.211266 1.325403 12.734975 3.512925 22 C 2.318892 6.444846 7.937066 7.764894 4.747995 23 C 7.395714 5.194960 4.979743 14.531268 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343826 4.069051 26 C 3.742677 7.995496 9.863134 4.835586 6.807084 27 C 2.837544 6.984258 9.107208 4.835922 5.722694 28 C 4.879112 8.940680 10.899377 3.515399 7.935416 29 C 4.222035 8.044973 10.217635 3.514481 7.023154 30 C 5.079138 8.970451 11.070268 2.592838 8.037839 31 C 6.469270 10.143883 12.274010 1.169500 9.363644 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067216 3.309088 3.924178 11.201939 2.202354 35 H 2.752223 5.346030 7.080578 9.273050 2.816442 36 H 4.023679 5.499988 6.754219 11.015106 2.759811 37 H 3.183472 6.417010 7.837759 10.016460 3.494632 38 H 3.848572 2.036439 4.123123 9.902052 1.933723 39 H 5.242482 3.558758 4.831007 11.546995 2.716234 40 H 7.614924 5.836482 5.196885 15.126220 4.719978 41 H 7.550324 5.200332 5.515134 13.995554 4.713482 42 H 6.480818 3.238618 2.156113 13.287107 3.897774 43 H 3.361953 7.264600 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100916 8.244674 9.945063 5.638848 7.038268 46 H 2.461208 6.384414 8.546430 5.654465 5.008886 47 H 5.844826 9.812645 11.704488 3.497563 8.886340 48 H 4.853919 8.325648 10.558224 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295493 3.580042 25 C 5.598224 3.472874 4.017939 6.504863 6.180434 26 C 6.160034 6.687945 8.310172 6.611824 4.721850 27 C 5.227209 6.046808 7.132303 5.283690 4.131877 28 C 7.355721 7.865973 9.434867 7.672177 5.972264 29 C 6.590918 7.326704 8.411082 6.556638 5.516104 30 C 7.549432 8.155159 9.488344 7.656319 6.313022 31 C 8.920861 9.493144 10.793833 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941454 2.866094 3.708906 6.203339 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752508 8.532473 6.954346 4.842800 46 H 4.582425 5.548943 6.333405 4.472184 3.733568 47 H 8.292700 8.715857 10.397186 8.668042 6.866040 48 H 7.061069 7.838659 8.701084 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126868 6.925433 4.114312 4.741017 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567560 4.128005 7.414803 5.156947 4.759500 26 C 9.124058 9.107342 2.503343 10.490289 10.477608 27 C 8.196843 7.623735 2.482315 9.483278 8.981924 28 C 10.336197 10.121192 3.772430 11.691627 11.500086 29 C 9.524193 8.803321 3.759334 10.793263 10.149292 30 C 10.525039 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218453 5.693912 13.172234 12.572933 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967315 5.334159 4.130796 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308333 4.620370 7.162571 3.951294 5.120877 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448908 4.657662 8.147963 5.913760 5.172893 45 H 9.206971 9.459181 2.733605 10.582724 10.810302 46 H 7.470493 6.707308 2.674824 8.704698 8.043943 47 H 11.248155 11.131648 4.647485 12.615482 12.512230 48 H 9.895998 8.927113 4.628948 11.105780 10.232513 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712753 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218758 8.242294 0.000000 26 C 8.987821 3.009791 11.079722 1.404608 9.261130 27 C 8.383478 3.777860 9.803430 1.404076 8.288683 28 C 10.113499 4.392485 12.197025 2.426404 10.192422 29 C 9.578556 4.954243 11.045010 2.426765 9.313708 30 C 10.390704 5.209824 12.190146 2.806816 10.223980 31 C 11.664534 6.608725 13.464016 4.230154 11.363390 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261330 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435853 5.188562 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949460 5.809682 4.298325 6.363784 6.447314 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739829 5.586817 5.063216 5.681226 3.226183 39 H 4.610774 7.203546 3.373312 7.386086 4.187152 40 H 4.582137 8.530579 2.162912 10.014827 5.867914 41 H 5.564913 9.384275 2.144976 9.807314 5.253715 42 H 1.081380 6.874140 4.810133 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506045 5.764045 8.849787 1.081015 45 H 8.994374 2.702508 11.292805 2.164357 9.474306 46 H 7.865914 4.051424 8.926239 2.148217 7.687797 47 H 10.908152 5.048811 13.172236 3.409708 11.036663 48 H 10.015842 5.899597 11.226529 3.410439 9.561485 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747591 5.238249 6.895619 6.475927 7.220498 34 H 6.981246 6.634798 8.246188 7.954535 8.686308 35 H 6.245106 4.596583 7.173439 5.787743 6.985436 36 H 7.692485 6.284876 8.739829 7.524399 8.674141 37 H 6.527786 5.374371 7.590611 6.620106 7.638410 38 H 6.928004 5.496710 7.831924 6.593306 7.692804 39 H 8.741982 7.057266 9.649948 8.147045 9.392512 40 H 11.161263 10.312501 12.409279 11.648636 12.641716 41 H 11.164349 9.507800 12.112842 10.597625 11.862489 42 H 9.276987 8.868904 10.477778 10.117386 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867766 8.765281 10.700645 9.688536 10.625084 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159813 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000801 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567303 6.204106 5.484944 42 H 12.187948 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681926 6.870206 4.781418 5.187346 7.118492 45 H 4.579955 6.829690 5.821920 6.887708 6.744694 46 H 4.593653 5.575168 4.868599 6.223847 3.671576 47 H 2.674520 8.946510 7.720996 9.032519 8.214598 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268853 4.181589 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140238 8.291999 3.748074 4.555455 6.653476 45 H 8.034873 6.819071 7.355561 9.204814 11.167887 46 H 5.409833 4.671595 4.716091 6.090213 9.581980 47 H 9.745263 8.545935 8.813004 10.686229 13.296652 48 H 7.740744 6.969862 6.781623 8.171291 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571457 9.171465 2.215261 10.154319 0.000000 46 H 8.520658 8.399930 4.799604 8.141219 4.297877 47 H 13.147742 11.232119 4.669340 11.549313 2.454357 48 H 10.575815 10.630545 6.335601 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680609705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3475. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3358 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 363 247. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000004119 -0.000001988 2 9 -0.000000195 -0.000003001 -0.000002042 3 9 0.000000194 0.000001938 -0.000002409 4 8 0.000000116 0.000001854 0.000000720 5 7 -0.000000232 -0.000001511 0.000002972 6 7 0.000000041 -0.000000237 -0.000001274 7 7 -0.000000214 0.000000065 0.000004514 8 7 -0.000000461 -0.000001524 0.000005056 9 7 0.000000170 0.000003293 0.000002371 10 6 -0.000000079 0.000000051 -0.000000253 11 6 -0.000000018 -0.000000490 -0.000002364 12 6 -0.000000261 -0.000001784 0.000001305 13 6 0.000000009 0.000000502 -0.000000866 14 6 0.000000269 0.000001467 -0.000003781 15 6 0.000000004 -0.000001352 -0.000001845 16 6 0.000000070 -0.000000942 -0.000001790 17 6 0.000000363 0.000002585 -0.000000418 18 6 -0.000000252 -0.000001530 -0.000000852 19 6 0.000000088 -0.000000568 -0.000002164 20 6 0.000000339 0.000003119 -0.000001126 21 6 -0.000000206 -0.000002729 0.000003451 22 6 -0.000000289 -0.000003656 -0.000001168 23 6 0.000000209 0.000001484 -0.000001837 24 6 -0.000000036 -0.000000507 -0.000000130 25 6 -0.000000157 0.000000031 0.000005477 26 6 0.000000055 -0.000001672 0.000000261 27 6 0.000000178 0.000001743 -0.000000070 28 6 -0.000000065 -0.000000712 0.000000570 29 6 0.000000505 0.000002753 0.000000872 30 6 0.000000142 0.000001482 0.000001179 31 6 -0.000000163 0.000002418 0.000001940 32 1 -0.000000007 -0.000001739 -0.000003172 33 1 -0.000000270 -0.000001987 0.000001964 34 1 -0.000000303 -0.000003361 0.000000500 35 1 0.000000363 0.000002724 -0.000002975 36 1 0.000000372 0.000002090 -0.000004166 37 1 0.000000311 0.000001045 -0.000005264 38 1 0.000000106 0.000001895 0.000002133 39 1 0.000000316 0.000003817 0.000000067 40 1 -0.000000054 -0.000001811 -0.000002853 41 1 0.000000434 0.000004697 -0.000000861 42 1 -0.000000482 -0.000004017 0.000002660 43 1 -0.000000393 -0.000004955 -0.000001069 44 1 -0.000000181 0.000001235 0.000006738 45 1 -0.000000332 -0.000003450 0.000000053 46 1 0.000000201 0.000002661 -0.000000214 47 1 -0.000000270 -0.000001718 0.000001162 48 1 0.000000316 0.000004420 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000046 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.18478680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86438 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.629721D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938696 3.410093 0.846406 9 7 0 8.794535 0.586767 -1.735847 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172205 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872262 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870328 2.347762 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064150 -0.542778 2.339072 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340671 48 1 0 5.451397 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013457 7.062875 28 C 6.062620 10.025126 13.530508 7.443751 8.886005 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370424 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884372 6.061357 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887814 46 H 4.928049 7.580805 10.212502 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038849 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697246 14.280864 3.858740 20 C 6.819293 4.602645 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531266 4.325160 24 C 2.452716 6.938484 8.890801 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242481 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836485 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244683 9.945073 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853920 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516105 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920861 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582425 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572931 32 H 2.772185 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951299 5.120879 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172895 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113504 4.392485 12.197026 2.426404 10.192426 29 C 9.578553 4.954243 11.045008 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664534 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773156 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681226 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865906 4.051424 8.926236 2.148217 7.687785 47 H 10.908159 5.048811 13.172238 3.409707 11.036670 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220500 34 H 6.981252 6.634798 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620108 7.638409 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741983 7.057263 9.649949 8.147043 9.392511 40 H 11.161264 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276993 8.868902 10.477783 10.117384 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700649 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032526 8.214597 48 H 2.673212 8.049073 7.047593 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380132 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819066 7.355567 9.204817 11.167890 46 H 5.409835 4.671601 4.716082 6.090208 9.581978 47 H 9.745261 8.545930 8.813008 10.686231 13.296654 48 H 7.740746 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171474 2.215260 10.154328 0.000000 46 H 8.520653 8.399924 4.799604 8.141206 4.297877 47 H 13.147743 11.232127 4.669340 11.549320 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679341036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000004105 -0.000002033 2 9 -0.000000201 -0.000002995 -0.000002015 3 9 0.000000190 0.000001937 -0.000002407 4 8 0.000000110 0.000001888 0.000000715 5 7 -0.000000274 -0.000001416 0.000002830 6 7 0.000000055 -0.000000229 -0.000001281 7 7 -0.000000264 0.000000033 0.000004603 8 7 -0.000000542 -0.000001508 0.000005077 9 7 0.000000134 0.000003298 0.000002385 10 6 -0.000000083 0.000000047 -0.000000256 11 6 -0.000000012 -0.000000459 -0.000002370 12 6 -0.000000291 -0.000001761 0.000001323 13 6 0.000000001 0.000000527 -0.000000917 14 6 0.000000282 0.000001458 -0.000003780 15 6 -0.000000026 -0.000001397 -0.000001817 16 6 0.000000092 -0.000000940 -0.000001770 17 6 0.000000367 0.000002586 -0.000000401 18 6 -0.000000196 -0.000001530 -0.000000794 19 6 0.000000059 -0.000000580 -0.000002154 20 6 0.000000347 0.000003117 -0.000001129 21 6 -0.000000094 -0.000002846 0.000003558 22 6 -0.000000291 -0.000003662 -0.000001194 23 6 0.000000228 0.000001500 -0.000001863 24 6 -0.000000059 -0.000000504 -0.000000154 25 6 -0.000000037 0.000000038 0.000005374 26 6 -0.000000004 -0.000001697 0.000000293 27 6 0.000000138 0.000001743 -0.000000042 28 6 -0.000000094 -0.000000734 0.000000670 29 6 0.000000378 0.000002742 0.000000839 30 6 0.000000090 0.000001480 0.000001190 31 6 0.000000122 0.000002460 0.000001813 32 1 -0.000000010 -0.000001741 -0.000003169 33 1 -0.000000266 -0.000001990 0.000001961 34 1 -0.000000297 -0.000003381 0.000000499 35 1 0.000000363 0.000002728 -0.000002970 36 1 0.000000362 0.000002088 -0.000004168 37 1 0.000000311 0.000001048 -0.000005262 38 1 0.000000110 0.000001862 0.000002156 39 1 0.000000302 0.000003811 0.000000063 40 1 -0.000000059 -0.000001812 -0.000002855 41 1 0.000000433 0.000004694 -0.000000847 42 1 -0.000000501 -0.000004012 0.000002638 43 1 -0.000000400 -0.000004949 -0.000001085 44 1 -0.000000197 0.000001239 0.000006750 45 1 -0.000000335 -0.000003438 0.000000043 46 1 0.000000208 0.000002653 -0.000000200 47 1 -0.000000237 -0.000001708 0.000001190 48 1 0.000000319 0.000004417 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000036 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.53523487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.866357D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590382 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947795 -0.992668 -1.521988 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257177 1.996787 0.867206 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030863 2.790812 -0.214902 8 7 0 -3.938697 3.410093 0.846410 9 7 0 8.794535 0.586764 -1.735848 10 6 0 -1.523915 -0.145689 -0.105718 11 6 0 -0.842178 -1.500838 0.250646 12 6 0 -1.428440 0.829436 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970279 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824391 0.434776 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894903 1.029996 19 6 0 -5.271853 -1.035240 0.121275 20 6 0 -4.765942 -0.361747 -2.155281 21 6 0 -3.400448 2.371651 1.469805 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795986 -1.188873 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618148 -0.172202 26 6 0 5.138369 -0.425962 1.262437 27 6 0 4.132250 -0.415488 -0.932905 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755721 0.335790 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388573 1.150085 1.200264 34 1 0 -1.755648 0.368898 2.023100 35 1 0 -0.120342 -1.965569 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343098 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718019 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872261 41 1 0 -5.105988 -0.185768 -3.169058 42 1 0 -3.784172 1.870326 2.347764 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189265 4.403717 -0.904960 45 1 0 5.064150 -0.542773 2.339072 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242933 -0.013657 1.340670 48 1 0 5.451397 0.004605 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429638 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261837 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123539 4.945225 7 N 5.805428 4.562482 6.340301 2.859830 1.361121 8 N 6.986773 4.557879 5.835090 4.799754 2.196674 9 N 9.349130 12.933761 15.822809 9.619384 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617748 3.615015 2.755174 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432082 5.731765 4.208778 1.345629 22 C 1.710343 6.015024 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858939 24 C 3.975540 7.679560 11.131350 5.174380 6.776873 25 C 6.931854 5.058494 6.174876 4.064825 2.089907 26 C 4.687709 8.734152 12.415697 6.486357 7.792306 27 C 4.985254 8.162599 11.110695 5.013458 7.062878 28 C 6.062621 10.025128 13.530508 7.443751 8.886006 29 C 6.297770 9.529673 12.338189 6.196080 8.251323 30 C 6.763654 10.391966 13.503879 7.326110 9.099928 31 C 8.182347 11.784569 14.765716 8.563968 10.370426 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431923 3.124689 5.125770 37 H 3.964988 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954293 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993183 5.760228 4.855195 2.130670 43 H 2.443859 6.819030 11.099271 6.059639 6.589886 44 H 7.884372 6.061354 6.605168 4.668718 3.130922 45 H 4.404923 8.662803 12.625253 6.917484 7.887813 46 H 4.928049 7.580807 10.212501 4.182411 6.530087 47 H 6.755821 10.860545 14.509653 8.450485 9.722044 48 H 7.127429 10.038850 12.483708 6.421641 8.674009 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151697 13.295655 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609168 1.545997 13 C 4.680553 3.328954 4.134775 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254445 12.994399 2.566520 17 C 5.484110 3.630270 4.466480 12.256878 2.548566 18 C 1.377987 6.117526 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697245 14.280864 3.858739 20 C 6.819292 4.602646 4.890936 13.600078 3.841631 21 C 6.177427 2.211266 1.325404 12.734977 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979749 14.531266 4.325160 24 C 2.452716 6.938486 8.890802 5.399652 5.567641 25 C 6.594112 1.327918 1.355652 12.343828 4.069052 26 C 3.742678 7.995502 9.863140 4.835585 6.807087 27 C 2.837544 6.984256 9.107207 4.835921 5.722694 28 C 4.879112 8.940685 10.899382 3.515398 7.935418 29 C 4.222036 8.044972 10.217634 3.514480 7.023154 30 C 5.079138 8.970453 11.070270 2.592837 8.037840 31 C 6.469269 10.143885 12.274012 1.169500 9.363644 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067218 3.309088 3.924177 11.201943 2.202354 35 H 2.752222 5.346030 7.080580 9.273049 2.816442 36 H 4.023678 5.499989 6.754222 11.015104 2.759811 37 H 3.183470 6.417009 7.837761 10.016457 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831010 11.546992 2.716234 40 H 7.614924 5.836483 5.196890 15.126219 4.719977 41 H 7.550323 5.200333 5.515140 13.995550 4.713481 42 H 6.480820 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321813 2.102270 2.148542 12.604403 4.910120 45 H 4.100917 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384408 8.546425 5.654465 5.008884 47 H 5.844826 9.812652 11.704495 3.497562 8.886343 48 H 4.853919 8.325645 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561827 3.647654 1.396626 3.591318 4.895399 18 C 3.667875 4.465580 5.896895 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164141 6.528370 24 C 4.932483 5.642000 7.050093 5.295492 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046809 7.132302 5.283691 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326705 8.411081 6.556638 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920860 9.493147 10.793832 8.952482 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056047 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354582 7.007305 42 H 4.941455 2.866093 3.708909 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337518 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548941 6.333402 4.472185 3.733568 47 H 8.292701 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838658 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126871 6.925434 4.114316 4.741021 22 C 6.649691 7.239832 1.376705 8.011069 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147637 25 C 4.567562 4.128008 7.414804 5.156951 4.759503 26 C 9.124060 9.107342 2.503343 10.490291 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993443 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572930 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718975 34 H 2.952151 4.199188 4.727617 4.237008 5.201401 35 H 4.537547 3.777305 4.084654 5.553788 4.932704 36 H 3.347197 2.967314 5.334159 4.130793 3.813584 37 H 4.554958 4.597894 4.284786 5.519393 5.551183 38 H 3.973645 2.853029 4.935054 5.020589 4.165143 39 H 3.352992 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308338 4.620373 7.162573 3.951299 5.120882 43 H 7.562883 8.271686 2.221480 8.916125 9.540056 44 H 5.448910 4.657664 8.147964 5.913763 5.172896 45 H 9.206975 9.459183 2.733606 10.582727 10.810304 46 H 7.470491 6.707303 2.674824 8.704696 8.043938 47 H 11.248157 11.131649 4.647485 12.615484 12.512230 48 H 9.895996 8.927109 4.628948 11.105778 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712758 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242295 0.000000 26 C 8.987827 3.009792 11.079724 1.404609 9.261135 27 C 8.383477 3.777861 9.803428 1.404076 8.288681 28 C 10.113505 4.392486 12.197025 2.426404 10.192427 29 C 9.578556 4.954244 11.045008 2.426765 9.313707 30 C 10.390706 5.209824 12.190145 2.806816 10.223982 31 C 11.664536 6.608725 13.464014 4.230153 11.363391 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773157 3.893321 34 H 2.650004 4.435857 5.188562 6.038416 4.135338 35 H 6.311346 4.899526 5.688369 4.867000 6.504529 36 H 5.949462 5.809682 4.298322 6.363783 6.447316 37 H 6.865268 4.714136 5.933334 5.295418 7.529870 38 H 3.739830 5.586817 5.063217 5.681226 3.226183 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582142 8.530581 2.162913 10.014828 5.867917 41 H 5.564917 9.384275 2.144977 9.807312 5.253719 42 H 1.081380 6.874142 4.810138 8.374909 3.149133 43 H 7.545665 1.080707 9.799140 2.937995 8.440742 44 H 3.132634 8.506045 5.764049 8.849788 1.081015 45 H 8.994382 2.702509 11.292807 2.164357 9.474314 46 H 7.865910 4.051424 8.926236 2.148217 7.687791 47 H 10.908159 5.048811 13.172237 3.409707 11.036670 48 H 10.015839 5.899597 11.226525 3.410439 9.561481 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238250 6.895625 6.475929 7.220502 34 H 6.981252 6.634799 8.246194 7.954537 8.686312 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527782 5.374371 7.590607 6.620106 7.638408 38 H 6.928007 5.496708 7.831926 6.593305 7.692804 39 H 8.741982 7.057262 9.649947 8.147042 9.392510 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507796 12.112841 10.597621 11.862487 42 H 9.276993 8.868904 10.477783 10.117386 10.870170 43 H 2.893276 4.318019 4.226228 5.310315 5.280274 44 H 9.867771 8.765278 10.700650 9.688534 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879998 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012947 5.811266 6.567304 6.204106 5.484941 42 H 12.187951 4.674234 3.655898 2.544524 6.692995 43 H 6.607647 5.156944 4.585018 5.190723 5.964662 44 H 11.681927 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821928 6.887716 6.744692 46 H 4.593653 5.575168 4.868597 6.223847 3.671577 47 H 2.674519 8.946510 7.721003 9.032526 8.214596 48 H 2.673212 8.049073 7.047596 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268856 4.181595 43 H 6.855972 5.696007 6.559567 8.254984 9.370028 44 H 7.140240 8.292000 3.748075 4.555457 6.653480 45 H 8.034872 6.819067 7.355566 9.204815 11.167891 46 H 5.409834 4.671597 4.716086 6.090208 9.581978 47 H 9.745261 8.545930 8.813007 10.686229 13.296655 48 H 7.740744 6.969863 6.781619 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034074 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464736 4.165596 9.284411 0.000000 45 H 11.571459 9.171473 2.215261 10.154327 0.000000 46 H 8.520653 8.399927 4.799604 8.141212 4.297877 47 H 13.147742 11.232126 4.669341 11.549320 2.454356 48 H 10.575809 10.630543 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679048116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3163 2864. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004130 -0.000002009 2 9 -0.000000168 -0.000003021 -0.000001945 3 9 0.000000341 0.000001959 -0.000002363 4 8 0.000000156 0.000001778 0.000000666 5 7 -0.000000231 -0.000001654 0.000003143 6 7 0.000000053 -0.000000248 -0.000001168 7 7 -0.000000079 0.000000270 0.000004181 8 7 -0.000000196 -0.000001715 0.000005030 9 7 0.000000204 0.000003303 0.000002352 10 6 0.000000091 0.000000027 -0.000000274 11 6 0.000000060 -0.000000494 -0.000002323 12 6 -0.000000188 -0.000001925 0.000001290 13 6 0.000000153 0.000000582 -0.000000830 14 6 0.000000291 0.000001465 -0.000003777 15 6 -0.000000019 -0.000001343 -0.000001872 16 6 -0.000000124 -0.000001007 -0.000001637 17 6 0.000000175 0.000002606 -0.000000688 18 6 -0.000000091 -0.000001490 -0.000000942 19 6 0.000000016 -0.000000558 -0.000002264 20 6 0.000000280 0.000003082 -0.000001033 21 6 -0.000000572 -0.000002442 0.000003463 22 6 -0.000000248 -0.000003640 -0.000001255 23 6 0.000000205 0.000001501 -0.000001907 24 6 -0.000000031 -0.000000501 -0.000000165 25 6 -0.000000382 0.000000071 0.000005630 26 6 -0.000000225 -0.000001721 0.000000213 27 6 0.000000125 0.000001709 0.000000131 28 6 -0.000000118 -0.000000754 0.000000961 29 6 0.000000129 0.000002687 0.000000719 30 6 0.000000062 0.000001471 0.000001142 31 6 0.000000243 0.000002513 0.000001762 32 1 -0.000000042 -0.000001735 -0.000003164 33 1 -0.000000227 -0.000001966 0.000001954 34 1 -0.000000335 -0.000003380 0.000000548 35 1 0.000000362 0.000002731 -0.000002972 36 1 0.000000343 0.000002085 -0.000004176 37 1 0.000000303 0.000001062 -0.000005263 38 1 0.000000057 0.000001945 0.000002178 39 1 0.000000357 0.000003832 0.000000065 40 1 -0.000000033 -0.000001807 -0.000002854 41 1 0.000000459 0.000004694 -0.000000825 42 1 -0.000000441 -0.000004022 0.000002616 43 1 -0.000000382 -0.000004951 -0.000001063 44 1 -0.000000143 0.000001165 0.000006777 45 1 -0.000000305 -0.000003439 0.000000017 46 1 0.000000262 0.000002673 -0.000000193 47 1 -0.000000176 -0.000001703 0.000001190 48 1 0.000000356 0.000004435 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 Trust test= 0.00D+00 RLast= 6.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.30027883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 -0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.857336D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400446 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138369 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784171 1.870327 2.347762 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340671 48 1 0 5.451397 0.004609 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562485 6.340301 2.859830 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058496 6.174876 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792304 27 C 4.985254 8.162597 11.110695 5.013457 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212502 4.182409 6.530083 47 H 6.755821 10.860544 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483709 6.421639 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444845 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201940 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015106 2.759811 37 H 3.183471 6.417009 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242482 3.558758 4.831007 11.546993 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244680 9.945070 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715862 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925433 4.114315 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567563 4.128006 7.414802 5.156952 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477609 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162572 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172896 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707303 2.674824 8.704696 8.043939 47 H 11.248156 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392486 12.197025 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226183 39 H 4.610774 7.203547 3.373311 7.386086 4.187152 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506044 5.764049 8.849785 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908157 5.048811 13.172237 3.409707 11.036667 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895622 6.475925 7.220499 34 H 6.981251 6.634797 8.246192 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831925 6.593302 7.692802 39 H 8.741983 7.057263 9.649948 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276992 8.868901 10.477781 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700647 9.688529 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567304 6.204105 5.484944 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887715 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480941 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555455 6.653481 45 H 8.034872 6.819067 7.355566 9.204816 11.167889 46 H 5.409835 4.671600 4.716083 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296654 48 H 7.740745 6.969865 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571459 9.171472 2.215260 10.154326 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232125 4.669340 11.549317 2.454356 48 H 10.575811 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679595092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000004111 -0.000002134 2 9 -0.000000183 -0.000002993 -0.000002014 3 9 0.000000271 0.000001946 -0.000002382 4 8 0.000000109 0.000001828 0.000000714 5 7 -0.000000294 -0.000001525 0.000003038 6 7 -0.000000081 -0.000000262 -0.000001203 7 7 -0.000000151 0.000000160 0.000004357 8 7 -0.000000394 -0.000001646 0.000005101 9 7 0.000000371 0.000003347 0.000002273 10 6 0.000000042 0.000000011 -0.000000242 11 6 0.000000129 -0.000000476 -0.000002278 12 6 -0.000000192 -0.000001883 0.000001307 13 6 0.000000113 0.000000555 -0.000000855 14 6 0.000000285 0.000001483 -0.000003761 15 6 -0.000000149 -0.000001385 -0.000001821 16 6 -0.000000012 -0.000000994 -0.000001660 17 6 0.000000226 0.000002599 -0.000000591 18 6 0.000000098 -0.000001464 -0.000000894 19 6 0.000000022 -0.000000566 -0.000002230 20 6 0.000000306 0.000003094 -0.000001057 21 6 -0.000000344 -0.000002606 0.000003491 22 6 -0.000000282 -0.000003650 -0.000001207 23 6 0.000000215 0.000001509 -0.000001907 24 6 0.000000014 -0.000000484 -0.000000240 25 6 -0.000000172 0.000000028 0.000005498 26 6 -0.000000281 -0.000001731 0.000000166 27 6 0.000000188 0.000001718 0.000000228 28 6 -0.000000100 -0.000000752 0.000000922 29 6 0.000000150 0.000002696 0.000000743 30 6 0.000000248 0.000001524 0.000001018 31 6 -0.000000216 0.000002390 0.000001981 32 1 -0.000000012 -0.000001725 -0.000003199 33 1 -0.000000287 -0.000001965 0.000001960 34 1 -0.000000319 -0.000003358 0.000000502 35 1 0.000000354 0.000002715 -0.000002977 36 1 0.000000355 0.000002085 -0.000004178 37 1 0.000000303 0.000001053 -0.000005274 38 1 0.000000093 0.000001918 0.000002144 39 1 0.000000338 0.000003819 0.000000073 40 1 -0.000000044 -0.000001811 -0.000002847 41 1 0.000000455 0.000004694 -0.000000832 42 1 -0.000000461 -0.000004025 0.000002628 43 1 -0.000000384 -0.000004953 -0.000001059 44 1 -0.000000173 0.000001230 0.000006736 45 1 -0.000000284 -0.000003430 0.000000016 46 1 0.000000265 0.000002669 -0.000000213 47 1 -0.000000194 -0.000001702 0.000001180 48 1 0.000000358 0.000004425 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000026 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 5.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.77320774D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.134570D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590381 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947795 -0.992665 -1.521987 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600884 -1.023177 0.196056 7 7 0 -2.030862 2.790812 -0.214901 8 7 0 -3.938698 3.410091 0.846410 9 7 0 8.794535 0.586763 -1.735847 10 6 0 -1.523914 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250645 12 6 0 -1.428440 0.829435 1.090160 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361745 -2.155280 21 6 0 -3.400448 2.371649 1.469805 22 6 0 2.418390 -1.093079 2.364940 23 6 0 -5.660447 -0.795984 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068677 3.618148 -0.172201 26 6 0 5.138368 -0.425957 1.262438 27 6 0 4.132251 -0.415493 -0.932905 28 6 0 6.369734 -0.127328 0.707191 29 6 0 5.359254 -0.116871 -1.500659 30 6 0 6.491203 0.029705 -0.683635 31 6 0 7.755722 0.335790 -1.260865 32 1 0 -1.480742 -1.969850 1.007716 33 1 0 -0.388572 1.150085 1.200264 34 1 0 -1.755648 0.368897 2.023100 35 1 0 -0.120342 -1.965569 -1.733713 36 1 0 -1.752280 -2.572953 -1.399086 37 1 0 -0.343099 -3.381671 -0.694408 38 1 0 -1.067925 1.334592 -1.263357 39 1 0 -2.718019 0.172073 -2.524616 40 1 0 -5.975990 -1.370747 0.872261 41 1 0 -5.105988 -0.185766 -3.169057 42 1 0 -3.784172 1.870324 2.347763 43 1 0 3.092613 -1.056654 3.208755 44 1 0 -3.189265 4.403717 -0.904958 45 1 0 5.064148 -0.542764 2.339073 46 1 0 3.254122 -0.529271 -1.559051 47 1 0 7.242931 -0.013648 1.340672 48 1 0 5.451400 0.004596 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899496 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123539 4.945225 7 N 5.805428 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557878 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822809 9.619384 11.441346 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342600 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432081 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776872 25 C 6.931854 5.058494 6.174875 4.064825 2.089907 26 C 4.687708 8.734150 12.415696 6.486356 7.792302 27 C 4.985254 8.162599 11.110696 5.013459 7.062880 28 C 6.062620 10.025126 13.530507 7.443750 8.886003 29 C 6.297770 9.529673 12.338190 6.196082 8.251325 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784568 14.765716 8.563968 10.370426 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431923 3.124689 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993182 5.760224 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884371 6.061354 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625251 6.917481 7.887807 46 H 4.928049 7.580808 10.212503 4.182414 6.530092 47 H 6.755821 10.860544 14.509651 8.450483 9.722040 48 H 7.127429 10.038851 12.483710 6.421644 8.674013 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151696 13.295656 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548921 4.139329 4.254443 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256878 2.548566 18 C 1.377987 6.117525 7.906388 6.863402 4.428453 19 C 6.873154 5.025506 4.697243 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734978 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938485 8.890802 5.399652 5.567641 25 C 6.594111 1.327918 1.355652 12.343828 4.069052 26 C 3.742678 7.995498 9.863137 4.835585 6.807085 27 C 2.837544 6.984259 9.107209 4.835921 5.722695 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044974 10.217637 3.514480 7.023155 30 C 5.079138 8.970453 11.070270 2.592837 8.037839 31 C 6.469269 10.143884 12.274012 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938223 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023678 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837760 10.016458 3.494632 38 H 3.848572 2.036439 4.123124 9.902052 1.933723 39 H 5.242481 3.558759 4.831007 11.546993 2.716234 40 H 7.614924 5.836483 5.196888 15.126219 4.719977 41 H 7.550323 5.200332 5.515136 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604403 4.910120 45 H 4.100916 8.244675 9.945066 5.638848 7.038269 46 H 2.461208 6.384414 8.546430 5.654464 5.008887 47 H 5.844826 9.812646 11.704491 3.497562 8.886341 48 H 4.853919 8.325649 10.558225 3.495618 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396627 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155624 21 C 4.798673 2.532069 3.406134 5.982987 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310172 6.611823 4.721850 27 C 5.227209 6.046811 7.132303 5.283690 4.131877 28 C 7.355722 7.865976 9.434867 7.672176 5.972264 29 C 6.590918 7.326707 8.411082 6.556638 5.516105 30 C 7.549432 8.155162 9.488344 7.656318 6.313021 31 C 8.920860 9.493146 10.793832 8.952482 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007305 42 H 4.941454 2.866093 3.708907 6.203339 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752511 8.532474 6.954345 4.842800 46 H 4.582425 5.548945 6.333405 4.472184 3.733568 47 H 8.292700 8.715860 10.397186 8.668041 6.866040 48 H 7.061069 7.838661 8.701084 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925434 4.114314 4.741018 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463872 9.287802 9.147637 25 C 4.567562 4.128006 7.414803 5.156950 4.759502 26 C 9.124059 9.107341 2.503343 10.490290 10.477608 27 C 8.196843 7.623734 2.482315 9.483278 8.981922 28 C 10.336198 10.121192 3.772430 11.691627 11.500085 29 C 9.524193 8.803320 3.759334 10.793263 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553788 4.932704 36 H 3.347197 2.967315 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162573 3.951296 5.120879 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448909 4.657663 8.147963 5.913762 5.172895 45 H 9.206973 9.459181 2.733605 10.582725 10.810302 46 H 7.470493 6.707306 2.674824 8.704698 8.043941 47 H 11.248156 11.131647 4.647484 12.615482 12.512229 48 H 9.895997 8.927112 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029089 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242295 0.000000 26 C 8.987824 3.009791 11.079722 1.404608 9.261131 27 C 8.383480 3.777860 9.803429 1.404076 8.288684 28 C 10.113502 4.392485 12.197025 2.426404 10.192424 29 C 9.578558 4.954243 11.045009 2.426765 9.313710 30 C 10.390706 5.209824 12.190145 2.806816 10.223981 31 C 11.664536 6.608724 13.464014 4.230153 11.363391 32 H 4.769425 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773156 3.893321 34 H 2.650004 4.435856 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295418 7.529869 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582140 8.530581 2.162912 10.014828 5.867916 41 H 5.564915 9.384275 2.144977 9.807312 5.253717 42 H 1.081380 6.874142 4.810135 8.374909 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849788 1.081015 45 H 8.994377 2.702508 11.292805 2.164357 9.474308 46 H 7.865915 4.051424 8.926238 2.148217 7.687797 47 H 10.908155 5.048811 13.172236 3.409707 11.036665 48 H 10.015843 5.899597 11.226527 3.410439 9.561486 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747594 5.238252 6.895622 6.475930 7.220501 34 H 6.981250 6.634801 8.246192 7.954538 8.686312 35 H 6.245106 4.596583 7.173438 5.787743 6.985435 36 H 7.692485 6.284876 8.739828 7.524399 8.674140 37 H 6.527784 5.374369 7.590609 6.620105 7.638408 38 H 6.928004 5.496710 7.831924 6.593307 7.692804 39 H 8.741981 7.057264 9.649947 8.147044 9.392511 40 H 11.161264 10.312501 12.409280 11.648636 12.641716 41 H 11.164348 9.507798 12.112841 10.597623 11.862487 42 H 9.276991 8.868906 10.477781 10.117389 10.870170 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765281 10.700647 9.688537 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436888 41 H 13.012947 5.811266 6.567304 6.204106 5.484942 42 H 12.187951 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681927 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821922 6.887711 6.744693 46 H 4.593652 5.575168 4.868601 6.223849 3.671575 47 H 2.674519 8.946510 7.720999 9.032522 8.214598 48 H 2.673212 8.049072 7.047599 8.556581 5.969364 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181592 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140239 8.291999 3.748074 4.555455 6.653479 45 H 8.034873 6.819070 7.355561 9.204813 11.167889 46 H 5.409832 4.671594 4.716091 6.090211 9.581980 47 H 9.745262 8.545933 8.813004 10.686228 13.296654 48 H 7.740743 6.969860 6.781623 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571457 9.171468 2.215261 10.154321 0.000000 46 H 8.520655 8.399931 4.799604 8.141219 4.297877 47 H 13.147741 11.232123 4.669340 11.549315 2.454356 48 H 10.575812 10.630547 6.335601 9.838789 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680011983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004117 -0.000002011 2 9 -0.000000184 -0.000003013 -0.000001989 3 9 0.000000285 0.000001952 -0.000002381 4 8 0.000000143 0.000001808 0.000000698 5 7 -0.000000266 -0.000001585 0.000003078 6 7 0.000000049 -0.000000237 -0.000001236 7 7 -0.000000153 0.000000202 0.000004319 8 7 -0.000000313 -0.000001660 0.000005073 9 7 0.000000149 0.000003293 0.000002378 10 6 0.000000027 0.000000057 -0.000000285 11 6 0.000000064 -0.000000492 -0.000002341 12 6 -0.000000208 -0.000001872 0.000001293 13 6 0.000000083 0.000000548 -0.000000849 14 6 0.000000276 0.000001464 -0.000003777 15 6 -0.000000019 -0.000001361 -0.000001829 16 6 -0.000000039 -0.000000980 -0.000001686 17 6 0.000000230 0.000002598 -0.000000595 18 6 -0.000000094 -0.000001501 -0.000000859 19 6 0.000000044 -0.000000563 -0.000002221 20 6 0.000000320 0.000003097 -0.000001058 21 6 -0.000000409 -0.000002565 0.000003464 22 6 -0.000000274 -0.000003646 -0.000001244 23 6 0.000000198 0.000001494 -0.000001895 24 6 -0.000000048 -0.000000506 -0.000000172 25 6 -0.000000245 0.000000059 0.000005522 26 6 -0.000000226 -0.000001724 0.000000218 27 6 0.000000115 0.000001710 0.000000136 28 6 -0.000000128 -0.000000771 0.000001037 29 6 0.000000075 0.000002688 0.000000675 30 6 0.000000022 0.000001462 0.000001159 31 6 0.000000411 0.000002548 0.000001690 32 1 -0.000000034 -0.000001740 -0.000003167 33 1 -0.000000242 -0.000001973 0.000001960 34 1 -0.000000323 -0.000003377 0.000000525 35 1 0.000000363 0.000002730 -0.000002973 36 1 0.000000352 0.000002086 -0.000004173 37 1 0.000000306 0.000001054 -0.000005264 38 1 0.000000073 0.000001919 0.000002167 39 1 0.000000342 0.000003822 0.000000075 40 1 -0.000000042 -0.000001809 -0.000002848 41 1 0.000000450 0.000004696 -0.000000838 42 1 -0.000000457 -0.000004018 0.000002627 43 1 -0.000000404 -0.000004952 -0.000001078 44 1 -0.000000164 0.000001197 0.000006760 45 1 -0.000000293 -0.000003438 0.000000022 46 1 0.000000255 0.000002672 -0.000000210 47 1 -0.000000164 -0.000001697 0.000001176 48 1 0.000000377 0.000004438 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000022 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.72712743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 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-0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.593035D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410093 0.846407 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250646 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343100 -3.381672 -0.694407 38 1 0 -1.067925 1.334589 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013658 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805430 4.562485 6.340301 2.859830 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931855 5.058497 6.174876 4.064825 2.089907 26 C 4.687708 8.734150 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884373 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182409 6.530083 47 H 6.755821 10.860543 14.509653 8.450485 9.722042 48 H 7.127429 10.038849 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742677 7.995500 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940683 10.899379 3.515399 7.935417 29 C 4.222036 8.044967 10.217630 3.514481 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831007 11.546994 2.716234 40 H 7.614924 5.836484 5.196891 15.126219 4.719977 41 H 7.550324 5.200332 5.515136 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244681 9.945070 5.638848 7.038271 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812649 11.704493 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495619 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556639 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668040 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128006 7.414802 5.156952 4.759502 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777308 4.084654 5.553789 4.932706 36 H 3.347197 2.967315 5.334159 4.130795 3.813586 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951298 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172895 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707304 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681225 3.226183 39 H 4.610774 7.203547 3.373311 7.386086 4.187152 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865906 4.051424 8.926236 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036668 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246192 7.954534 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374373 7.590609 6.620109 7.638410 38 H 6.928007 5.496706 7.831926 6.593302 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392512 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507798 12.112843 10.597623 11.862489 42 H 9.276991 8.868901 10.477781 10.117383 10.870167 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700647 9.688529 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721001 9.032524 8.214597 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254985 9.370026 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819067 7.355566 9.204817 11.167888 46 H 5.409835 4.671600 4.716083 6.090209 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740745 6.969866 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215260 10.154326 0.000000 46 H 8.520654 8.399924 4.799604 8.141207 4.297877 47 H 13.147743 11.232124 4.669340 11.549318 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679637088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000004111 -0.000002026 2 9 -0.000000187 -0.000002999 -0.000001995 3 9 0.000000269 0.000001947 -0.000002386 4 8 0.000000139 0.000001823 0.000000709 5 7 -0.000000243 -0.000001586 0.000003059 6 7 0.000000050 -0.000000232 -0.000001247 7 7 -0.000000154 0.000000188 0.000004324 8 7 -0.000000324 -0.000001648 0.000005038 9 7 0.000000196 0.000003310 0.000002357 10 6 0.000000009 0.000000035 -0.000000273 11 6 0.000000030 -0.000000489 -0.000002348 12 6 -0.000000222 -0.000001869 0.000001296 13 6 0.000000084 0.000000549 -0.000000858 14 6 0.000000284 0.000001465 -0.000003776 15 6 -0.000000043 -0.000001372 -0.000001827 16 6 -0.000000024 -0.000000986 -0.000001688 17 6 0.000000256 0.000002600 -0.000000565 18 6 -0.000000145 -0.000001512 -0.000000855 19 6 0.000000046 -0.000000564 -0.000002216 20 6 0.000000315 0.000003099 -0.000001069 21 6 -0.000000390 -0.000002563 0.000003483 22 6 -0.000000277 -0.000003653 -0.000001218 23 6 0.000000207 0.000001502 -0.000001888 24 6 -0.000000047 -0.000000501 -0.000000174 25 6 -0.000000257 0.000000053 0.000005549 26 6 -0.000000099 -0.000001710 0.000000227 27 6 0.000000169 0.000001737 0.000000066 28 6 -0.000000083 -0.000000739 0.000000774 29 6 0.000000298 0.000002729 0.000000793 30 6 0.000000104 0.000001483 0.000001143 31 6 0.000000026 0.000002444 0.000001863 32 1 -0.000000027 -0.000001736 -0.000003169 33 1 -0.000000247 -0.000001967 0.000001960 34 1 -0.000000321 -0.000003379 0.000000527 35 1 0.000000364 0.000002729 -0.000002976 36 1 0.000000351 0.000002090 -0.000004171 37 1 0.000000307 0.000001054 -0.000005263 38 1 0.000000080 0.000001921 0.000002153 39 1 0.000000335 0.000003819 0.000000071 40 1 -0.000000045 -0.000001809 -0.000002852 41 1 0.000000450 0.000004695 -0.000000837 42 1 -0.000000459 -0.000004034 0.000002631 43 1 -0.000000400 -0.000004953 -0.000001072 44 1 -0.000000160 0.000001201 0.000006758 45 1 -0.000000307 -0.000003435 0.000000034 46 1 0.000000234 0.000002659 -0.000000210 47 1 -0.000000221 -0.000001705 0.000001171 48 1 0.000000345 0.000004421 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000014 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.13778598D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 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-0.00000 -1.03728 D11 1.04833 0.00000 0.00000 -0.00000 -0.00000 1.04833 D12 3.10297 0.00000 0.00000 -0.00000 -0.00000 3.10297 D13 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 D14 -2.28177 -0.00000 0.00000 -0.00000 -0.00000 -2.28177 D15 -0.22713 -0.00000 0.00000 -0.00000 -0.00000 -0.22713 D16 -0.02262 0.00000 0.00000 0.00000 0.00000 -0.02262 D17 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12914 D18 -2.99080 0.00000 0.00000 0.00000 0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 0.00000 0.00000 0.16096 D20 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D21 3.13037 -0.00000 0.00000 -0.00000 -0.00000 3.13037 D22 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D23 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D25 3.12841 -0.00000 0.00000 -0.00000 -0.00000 3.12841 D26 0.01823 -0.00000 0.00000 -0.00000 -0.00000 0.01822 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.433648D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590381 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398529 -1.194512 5 7 0 -2.257176 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410092 0.846408 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428439 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035239 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400447 2.371650 1.469803 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795984 -1.188871 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068676 3.618148 -0.172203 26 6 0 5.138368 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369734 -0.127331 0.707191 29 6 0 5.359253 -0.116866 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335792 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755647 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370746 0.872263 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784171 1.870326 2.347763 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189263 4.403716 -0.904961 45 1 0 5.064149 -0.542772 2.339073 46 1 0 3.254121 -0.529264 -1.559050 47 1 0 7.242932 -0.013655 1.340672 48 1 0 5.451398 0.004605 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562483 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835087 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432082 5.731762 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058495 6.174875 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486357 7.792303 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251321 30 C 6.763654 10.391965 13.503879 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370424 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124688 5.125770 37 H 3.964988 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993183 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059639 6.589886 44 H 7.884372 6.061355 6.605166 4.668718 3.130922 45 H 4.404922 8.662801 12.625252 6.917484 7.887810 46 H 4.928049 7.580806 10.212503 4.182411 6.530087 47 H 6.755821 10.860544 14.509652 8.450484 9.722042 48 H 7.127429 10.038850 12.483709 6.421641 8.674007 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151694 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025506 4.697244 14.280864 3.858740 20 C 6.819292 4.602645 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734975 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399652 5.567640 25 C 6.594111 1.327918 1.355652 12.343825 4.069052 26 C 3.742678 7.995499 9.863138 4.835585 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935417 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970451 11.070268 2.592837 8.037839 31 C 6.469269 10.143882 12.274009 1.169500 9.363644 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558758 4.831007 11.546993 2.716234 40 H 7.614924 5.836483 5.196889 15.126219 4.719978 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604400 4.910120 45 H 4.100916 8.244679 9.945069 5.638848 7.038271 46 H 2.461208 6.384408 8.546424 5.654465 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687949 8.310173 6.611823 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865976 9.434868 7.672176 5.972264 29 C 6.590918 7.326704 8.411081 6.556639 5.516104 30 C 7.549432 8.155160 9.488344 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893808 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752514 8.532475 6.954344 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402405 4.126869 6.925434 4.114314 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567562 4.128006 7.414803 5.156950 4.759502 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308336 4.620371 7.162572 3.951297 5.120879 43 H 7.562882 8.271686 2.221480 8.916124 9.540055 44 H 5.448910 4.657663 8.147963 5.913762 5.172895 45 H 9.206974 9.459183 2.733605 10.582726 10.810304 46 H 7.470492 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131649 4.647485 12.615483 12.512230 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242294 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261133 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113502 4.392485 12.197025 2.426404 10.192425 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390704 5.209824 12.190145 2.806816 10.223979 31 C 11.664534 6.608725 13.464015 4.230153 11.363389 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435856 5.188562 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063216 5.681226 3.226183 39 H 4.610774 7.203546 3.373311 7.386086 4.187152 40 H 4.582140 8.530580 2.162912 10.014827 5.867917 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874142 4.810136 8.374908 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764048 8.849787 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865909 4.051424 8.926237 2.148217 7.687790 47 H 10.908156 5.048811 13.172237 3.409707 11.036667 48 H 10.015838 5.899597 11.226527 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238248 6.895622 6.475927 7.220499 34 H 6.981250 6.634798 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527783 5.374372 7.590609 6.620107 7.638409 38 H 6.928006 5.496708 7.831925 6.593304 7.692803 39 H 8.741983 7.057264 9.649948 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276991 8.868903 10.477781 10.117385 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765276 10.700648 9.688532 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567304 6.204106 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190722 5.964662 44 H 11.681925 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887713 6.744693 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047594 8.556578 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649624 2.380133 0.000000 40 H 4.944093 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268854 4.181593 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555455 6.653479 45 H 8.034872 6.819068 7.355565 9.204815 11.167889 46 H 5.409834 4.671598 4.716086 6.090210 9.581979 47 H 9.745261 8.545932 8.813006 10.686230 13.296654 48 H 7.740745 6.969864 6.781619 8.171288 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523209 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571459 9.171471 2.215261 10.154325 0.000000 46 H 8.520654 8.399926 4.799604 8.141212 4.297877 47 H 13.147742 11.232124 4.669340 11.549317 2.454356 48 H 10.575811 10.630542 6.335601 9.838782 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679939791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1626 1463. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000004129 -0.000001947 2 9 -0.000000187 -0.000003009 -0.000001993 3 9 0.000000240 0.000001945 -0.000002395 4 8 0.000000143 0.000001820 0.000000701 5 7 -0.000000225 -0.000001579 0.000003038 6 7 0.000000084 -0.000000234 -0.000001205 7 7 -0.000000179 0.000000185 0.000004358 8 7 -0.000000331 -0.000001599 0.000005013 9 7 -0.000000001 0.000003254 0.000002449 10 6 -0.000000029 0.000000053 -0.000000284 11 6 -0.000000013 -0.000000493 -0.000002368 12 6 -0.000000235 -0.000001843 0.000001301 13 6 0.000000046 0.000000535 -0.000000861 14 6 0.000000281 0.000001460 -0.000003784 15 6 0.000000073 -0.000001336 -0.000001898 16 6 0.000000003 -0.000000959 -0.000001749 17 6 0.000000302 0.000002592 -0.000000507 18 6 -0.000000302 -0.000001536 -0.000000921 19 6 0.000000064 -0.000000567 -0.000002193 20 6 0.000000334 0.000003110 -0.000001096 21 6 -0.000000370 -0.000002610 0.000003488 22 6 -0.000000251 -0.000003644 -0.000001210 23 6 0.000000207 0.000001489 -0.000001859 24 6 -0.000000091 -0.000000519 -0.000000101 25 6 -0.000000243 0.000000039 0.000005547 26 6 -0.000000027 -0.000001694 0.000000290 27 6 0.000000101 0.000001726 -0.000000029 28 6 -0.000000101 -0.000000746 0.000000848 29 6 0.000000253 0.000002719 0.000000723 30 6 -0.000000104 0.000001425 0.000001291 31 6 0.000000581 0.000002593 0.000001602 32 1 -0.000000028 -0.000001741 -0.000003158 33 1 -0.000000241 -0.000001975 0.000001961 34 1 -0.000000317 -0.000003375 0.000000526 35 1 0.000000363 0.000002730 -0.000002971 36 1 0.000000357 0.000002090 -0.000004169 37 1 0.000000309 0.000001052 -0.000005261 38 1 0.000000079 0.000001910 0.000002160 39 1 0.000000325 0.000003820 0.000000069 40 1 -0.000000048 -0.000001810 -0.000002853 41 1 0.000000441 0.000004696 -0.000000848 42 1 -0.000000466 -0.000004028 0.000002644 43 1 -0.000000390 -0.000004952 -0.000001060 44 1 -0.000000163 0.000001193 0.000006764 45 1 -0.000000325 -0.000003447 0.000000038 46 1 0.000000223 0.000002664 -0.000000201 47 1 -0.000000203 -0.000001707 0.000001176 48 1 0.000000349 0.000004433 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000029 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 Trust test= 0.00D+00 RLast= 4.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.53716053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 -0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 0.00000 0.00000 1.86439 A3 2.09122 -0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 -0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 -0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 -0.00000 0.00000 -0.00000 -0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.254912D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590383 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992668 -1.521985 4 8 0 -0.807760 0.398527 -1.194513 5 7 0 -2.257176 1.996787 0.867202 6 7 0 1.600883 -1.023177 0.196058 7 7 0 -2.030860 2.790811 -0.214907 8 7 0 -3.938694 3.410095 0.846404 9 7 0 8.794534 0.586769 -1.735847 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250647 12 6 0 -1.428440 0.829436 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410689 -0.970277 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939335 -0.824392 0.434778 17 6 0 -3.439293 -0.162856 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361748 -2.155279 21 6 0 -3.400446 2.371654 1.469800 22 6 0 2.418390 -1.093080 2.364942 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998590 -0.576510 0.455490 25 6 0 -3.068673 3.618148 -0.172208 26 6 0 5.138371 -0.425972 1.262437 27 6 0 4.132247 -0.415477 -0.932903 28 6 0 6.369736 -0.127341 0.707190 29 6 0 5.359250 -0.116854 -1.500657 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335794 -1.260864 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368900 2.023098 35 1 0 -0.120342 -1.965573 -1.733710 36 1 0 -1.752280 -2.572956 -1.399082 37 1 0 -0.343099 -3.381673 -0.694403 38 1 0 -1.067925 1.334588 -1.263360 39 1 0 -2.718020 0.172070 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185769 -3.169056 42 1 0 -3.784170 1.870331 2.347761 43 1 0 3.092613 -1.056653 3.208757 44 1 0 -3.189261 4.403716 -0.904966 45 1 0 5.064153 -0.542792 2.339071 46 1 0 3.254116 -0.529245 -1.559047 47 1 0 7.242936 -0.013673 1.340669 48 1 0 5.451393 0.004625 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899499 3.419837 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719662 3.123538 4.945224 7 N 5.805430 4.562485 6.340301 2.859829 1.361122 8 N 6.986775 4.557883 5.835090 4.799753 2.196674 9 N 9.349131 12.933759 15.822810 9.619383 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115642 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203541 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432086 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931856 5.058498 6.174877 4.064825 2.089907 26 C 4.687709 8.734152 12.415698 6.486360 7.792309 27 C 4.985254 8.162596 11.110694 5.013453 7.062869 28 C 6.062621 10.025127 13.530509 7.443753 8.886007 29 C 6.297770 9.529670 12.338188 6.196076 8.251314 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765717 8.563967 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169611 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960444 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964987 4.650940 7.072076 3.841345 5.918626 38 H 5.097643 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338707 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638284 2.993188 5.760227 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059640 6.589887 44 H 7.884373 6.061358 6.605169 4.668718 3.130922 45 H 4.404922 8.662804 12.625255 6.917489 7.887821 46 H 4.928049 7.580803 10.212499 4.182402 6.530074 47 H 6.755821 10.860546 14.509655 8.450489 9.722049 48 H 7.127429 10.038847 12.483706 6.421634 8.673996 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981938 4.402421 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058355 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134775 11.886606 1.529507 14 C 2.976544 5.407494 6.876428 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254447 12.994399 2.566520 17 C 5.484111 3.630269 4.466479 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863403 4.428454 19 C 6.873154 5.025508 4.697248 14.280864 3.858740 20 C 6.819292 4.602646 4.890935 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734972 3.512927 22 C 2.318892 6.444847 7.937069 7.764894 4.747997 23 C 7.395713 5.194962 4.979749 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399653 5.567640 25 C 6.594109 1.327918 1.355652 12.343821 4.069052 26 C 3.742678 7.995505 9.863143 4.835585 6.807088 27 C 2.837544 6.984246 9.107196 4.835921 5.722690 28 C 4.879112 8.940687 10.899384 3.515399 7.935419 29 C 4.222036 8.044961 10.217624 3.514481 7.023150 30 C 5.079138 8.970448 11.070265 2.592838 8.037839 31 C 6.469270 10.143879 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917040 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080580 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183472 6.417009 7.837761 10.016460 3.494632 38 H 3.848570 2.036438 4.123123 9.902049 1.933723 39 H 5.242481 3.558757 4.831007 11.546992 2.716234 40 H 7.614924 5.836485 5.196893 15.126218 4.719977 41 H 7.550324 5.200332 5.515138 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287106 3.897776 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321810 2.102270 2.148542 12.604395 4.910120 45 H 4.100917 8.244690 9.945081 5.638848 7.038276 46 H 2.461208 6.384391 8.546409 5.654465 5.008878 47 H 5.844826 9.812657 11.704500 3.497562 8.886345 48 H 4.853919 8.325629 10.558205 3.495619 7.400942 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798674 2.532069 3.406135 5.982989 5.410252 22 C 3.907405 4.485447 6.150403 4.791934 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687954 8.310175 6.611821 4.721850 27 C 5.227209 6.046802 7.132300 5.283694 4.131877 28 C 7.355722 7.865979 9.434870 7.672175 5.972264 29 C 6.590918 7.326699 8.411078 6.556641 5.516104 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752522 8.532479 6.954341 4.842800 46 H 4.582425 5.548930 6.333398 4.472191 3.733568 47 H 8.292701 8.715867 10.397190 8.668038 6.866040 48 H 7.061069 7.838650 8.701078 6.855001 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126870 6.925434 4.114317 4.741019 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567565 4.128007 7.414802 5.156953 4.759503 26 C 9.124061 9.107345 2.503343 10.490291 10.477611 27 C 8.196840 7.623731 2.482315 9.483275 8.981919 28 C 10.336200 10.121194 3.772431 11.691629 11.500088 29 C 9.524190 8.803317 3.759334 10.793260 10.149288 30 C 10.525038 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727617 4.237007 5.201399 35 H 4.537548 3.777307 4.084654 5.553788 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308340 4.620372 7.162573 3.951300 5.120881 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448912 4.657663 8.147962 5.913766 5.172896 45 H 9.206977 9.459187 2.733606 10.582729 10.810308 46 H 7.470487 6.707299 2.674824 8.704693 8.043935 47 H 11.248159 11.131652 4.647485 12.615485 12.512233 48 H 9.895993 8.927106 4.628948 11.105775 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831143 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664246 5.218763 8.242292 0.000000 26 C 8.987830 3.009791 11.079725 1.404608 9.261138 27 C 8.383469 3.777861 9.803427 1.404076 8.288670 28 C 10.113506 4.392486 12.197027 2.426404 10.192429 29 C 9.578547 4.954244 11.045007 2.426765 9.313695 30 C 10.390703 5.209824 12.190145 2.806816 10.223976 31 C 11.664532 6.608725 13.464014 4.230153 11.363385 32 H 4.769427 4.220664 4.865481 5.680619 5.927856 33 H 3.261329 3.777208 6.106376 4.773155 3.893322 34 H 2.650004 4.435858 5.188561 6.038415 4.135338 35 H 6.311347 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865269 4.714136 5.933335 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226183 39 H 4.610774 7.203547 3.373312 7.386086 4.187152 40 H 4.582144 8.530580 2.162913 10.014827 5.867920 41 H 5.564915 9.384276 2.144977 9.807313 5.253717 42 H 1.081380 6.874144 4.810138 8.374908 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506046 5.764050 8.849785 1.081015 45 H 8.994391 2.702508 11.292810 2.164357 9.474324 46 H 7.865896 4.051424 8.926233 2.148217 7.687773 47 H 10.908164 5.048811 13.172240 3.409708 11.036675 48 H 10.015827 5.899598 11.226523 3.410439 9.561464 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139034 8.069397 7.517382 8.391114 33 H 5.747601 5.238242 6.895626 6.475921 7.220499 34 H 6.981255 6.634795 8.246195 7.954533 8.686311 35 H 6.245104 4.596586 7.173437 5.787746 6.985436 36 H 7.692483 6.284879 8.739827 7.524402 8.674141 37 H 6.527780 5.374377 7.590606 6.620112 7.638410 38 H 6.928010 5.496701 7.831928 6.593298 7.692802 39 H 8.741985 7.057260 9.649950 8.147040 9.392511 40 H 11.161265 10.312498 12.409281 11.648634 12.641716 41 H 11.164352 9.507795 12.112844 10.597620 11.862488 42 H 9.276996 8.868897 10.477785 10.117379 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867774 8.765266 10.700652 9.688521 10.625079 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512853 1.773165 37 H 8.929240 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567304 6.204105 5.484944 42 H 12.187947 4.674236 3.655899 2.544524 6.692996 43 H 6.607647 5.156944 4.585018 5.190725 5.964662 44 H 11.681920 6.870207 4.781418 5.187345 7.118492 45 H 4.579955 6.829689 5.821935 6.887722 6.744690 46 H 4.593653 5.575169 4.868584 6.223839 3.671582 47 H 2.674519 8.946510 7.721007 9.032529 8.214595 48 H 2.673212 8.049074 7.047586 8.556573 5.969369 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944091 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157127 6.977053 4.550297 5.268854 4.181597 43 H 6.855971 5.696007 6.559568 8.254985 9.370027 44 H 7.140240 8.291999 3.748074 4.555454 6.653483 45 H 8.034869 6.819061 7.355573 9.204820 11.167891 46 H 5.409838 4.671607 4.716073 6.090203 9.581976 47 H 9.745259 8.545927 8.813012 10.686233 13.296656 48 H 7.740748 6.969871 6.781609 8.171283 12.014952 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571462 9.171481 2.215260 10.154337 0.000000 46 H 8.520650 8.399916 4.799604 8.141193 4.297877 47 H 13.147745 11.232131 4.669340 11.549326 2.454356 48 H 10.575807 10.630533 6.335601 9.838764 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678687369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3327 2933. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004105 -0.000002113 2 9 -0.000000182 -0.000002995 -0.000001991 3 9 0.000000286 0.000001949 -0.000002378 4 8 0.000000133 0.000001829 0.000000706 5 7 -0.000000284 -0.000001549 0.000003048 6 7 0.000000019 -0.000000242 -0.000001223 7 7 -0.000000127 0.000000175 0.000004329 8 7 -0.000000366 -0.000001661 0.000005081 9 7 0.000000345 0.000003347 0.000002286 10 6 0.000000038 0.000000009 -0.000000253 11 6 0.000000074 -0.000000465 -0.000002315 12 6 -0.000000208 -0.000001881 0.000001303 13 6 0.000000122 0.000000570 -0.000000859 14 6 0.000000291 0.000001470 -0.000003763 15 6 -0.000000164 -0.000001407 -0.000001796 16 6 -0.000000036 -0.000000997 -0.000001647 17 6 0.000000223 0.000002600 -0.000000604 18 6 0.000000053 -0.000001475 -0.000000852 19 6 0.000000015 -0.000000566 -0.000002238 20 6 0.000000294 0.000003091 -0.000001055 21 6 -0.000000371 -0.000002582 0.000003496 22 6 -0.000000269 -0.000003652 -0.000001241 23 6 0.000000225 0.000001511 -0.000001906 24 6 0.000000008 -0.000000483 -0.000000226 25 6 -0.000000224 0.000000044 0.000005527 26 6 -0.000000270 -0.000001735 0.000000169 27 6 0.000000182 0.000001721 0.000000223 28 6 -0.000000095 -0.000000744 0.000000872 29 6 0.000000191 0.000002703 0.000000758 30 6 0.000000178 0.000001507 0.000001063 31 6 -0.000000151 0.000002398 0.000001948 32 1 -0.000000019 -0.000001726 -0.000003185 33 1 -0.000000264 -0.000001971 0.000001957 34 1 -0.000000318 -0.000003372 0.000000515 35 1 0.000000360 0.000002724 -0.000002979 36 1 0.000000349 0.000002086 -0.000004177 37 1 0.000000305 0.000001055 -0.000005267 38 1 0.000000077 0.000001915 0.000002157 39 1 0.000000337 0.000003821 0.000000065 40 1 -0.000000043 -0.000001809 -0.000002852 41 1 0.000000457 0.000004694 -0.000000827 42 1 -0.000000453 -0.000004026 0.000002615 43 1 -0.000000404 -0.000004951 -0.000001082 44 1 -0.000000165 0.000001215 0.000006747 45 1 -0.000000290 -0.000003427 0.000000012 46 1 0.000000263 0.000002665 -0.000000208 47 1 -0.000000194 -0.000001702 0.000001187 48 1 0.000000352 0.000004425 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006747 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000023 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.11896820D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 -0.00000 0.00000 -0.00000 -0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.409969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047579 1.718910 3 9 0 -6.947796 -0.992664 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257175 1.996786 0.867205 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030861 2.790811 -0.214903 8 7 0 -3.938696 3.410091 0.846408 9 7 0 8.794535 0.586768 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858055 16 6 0 -3.939335 -0.824390 0.434778 17 6 0 -3.439293 -0.162855 -1.786856 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035238 0.121277 20 6 0 -4.765943 -0.361745 -2.155279 21 6 0 -3.400446 2.371650 1.469803 22 6 0 2.418390 -1.093081 2.364940 23 6 0 -5.660448 -0.795983 -1.188871 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172203 26 6 0 5.138368 -0.425960 1.262438 27 6 0 4.132250 -0.415489 -0.932904 28 6 0 6.369734 -0.127329 0.707191 29 6 0 5.359253 -0.116867 -1.500658 30 6 0 6.491203 0.029707 -0.683634 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388571 1.150084 1.200262 34 1 0 -1.755646 0.368897 2.023099 35 1 0 -0.120342 -1.965571 -1.733713 36 1 0 -1.752280 -2.572954 -1.399086 37 1 0 -0.343100 -3.381672 -0.694408 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524617 40 1 0 -5.975990 -1.370744 0.872263 41 1 0 -5.105990 -0.185767 -3.169057 42 1 0 -3.784170 1.870325 2.347763 43 1 0 3.092612 -1.056656 3.208756 44 1 0 -3.189264 4.403716 -0.904961 45 1 0 5.064148 -0.542769 2.339073 46 1 0 3.254121 -0.529266 -1.559050 47 1 0 7.242931 -0.013652 1.340672 48 1 0 5.451398 0.004603 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899497 3.419833 6.053673 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340300 2.859830 1.361122 8 N 6.986773 4.557877 5.835086 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312958 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764659 3.432080 5.731762 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800982 23 C 7.481185 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679559 11.131350 5.174380 6.776870 25 C 6.931854 5.058493 6.174874 4.064825 2.089907 26 C 4.687709 8.734150 12.415697 6.486356 7.792302 27 C 4.985254 8.162598 11.110696 5.013458 7.062876 28 C 6.062620 10.025126 13.530507 7.443750 8.886002 29 C 6.297770 9.529672 12.338190 6.196080 8.251320 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160727 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899674 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638281 2.993180 5.760224 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059639 6.589885 44 H 7.884372 6.061353 6.605165 4.668718 3.130922 45 H 4.404922 8.662800 12.625251 6.917483 7.887808 46 H 4.928049 7.580807 10.212503 4.182411 6.530087 47 H 6.755821 10.860543 14.509652 8.450484 9.722039 48 H 7.127429 10.038850 12.483710 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295652 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139328 4.254442 12.994399 2.566520 17 C 5.484111 3.630270 4.466478 12.256878 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697242 14.280864 3.858740 20 C 6.819292 4.602646 4.890932 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194960 4.979745 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327918 1.355652 12.343824 4.069051 26 C 3.742678 7.995498 9.863136 4.835585 6.807085 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940681 10.899378 3.515398 7.935417 29 C 4.222036 8.044970 10.217632 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067216 3.309088 3.924177 11.201939 2.202354 35 H 2.752223 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015106 2.759811 37 H 3.183472 6.417010 7.837760 10.016460 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558759 4.831008 11.546993 2.716234 40 H 7.614924 5.836482 5.196886 15.126219 4.719978 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480818 3.238618 2.156113 13.287106 3.897774 43 H 3.361954 7.264600 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604399 4.910120 45 H 4.100916 8.244677 9.945067 5.638848 7.038270 46 H 2.461208 6.384409 8.546425 5.654465 5.008884 47 H 5.844826 9.812647 11.704490 3.497562 8.886341 48 H 4.853919 8.325644 10.558219 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641997 7.050092 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160035 6.687947 8.310173 6.611824 4.721850 27 C 5.227209 6.046807 7.132302 5.283691 4.131877 28 C 7.355722 7.865974 9.434867 7.672177 5.972264 29 C 6.590918 7.326703 8.411081 6.556639 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313021 31 C 8.920861 9.493143 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909598 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941454 2.866093 3.708907 6.203339 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752512 8.532474 6.954345 4.842800 46 H 4.582425 5.548940 6.333403 4.472186 3.733568 47 H 8.292700 8.715859 10.397186 8.668041 6.866040 48 H 7.061069 7.838657 8.701082 6.854998 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402404 4.126869 6.925433 4.114313 4.741018 22 C 6.649690 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463872 9.287802 9.147638 25 C 4.567561 4.128006 7.414803 5.156948 4.759501 26 C 9.124059 9.107342 2.503343 10.490290 10.477609 27 C 8.196843 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121192 3.772431 11.691627 11.500086 29 C 9.524192 8.803320 3.759334 10.793262 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727614 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932705 36 H 3.347198 2.967315 5.334159 4.130795 3.813586 37 H 4.554959 4.597895 4.284787 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308335 4.620371 7.162571 3.951295 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657663 8.147963 5.913761 5.172894 45 H 9.206973 9.459182 2.733605 10.582725 10.810303 46 H 7.470492 6.707305 2.674824 8.704697 8.043940 47 H 11.248156 11.131648 4.647485 12.615482 12.512230 48 H 9.895997 8.927111 4.628948 11.105779 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218759 8.242293 0.000000 26 C 8.987823 3.009791 11.079723 1.404608 9.261131 27 C 8.383476 3.777860 9.803429 1.404076 8.288680 28 C 10.113500 4.392485 12.197025 2.426404 10.192423 29 C 9.578554 4.954243 11.045009 2.426765 9.313705 30 C 10.390703 5.209824 12.190145 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769425 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893322 34 H 2.650004 4.435855 5.188562 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949461 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739830 5.586818 5.063216 5.681225 3.226183 39 H 4.610775 7.203546 3.373311 7.386085 4.187153 40 H 4.582138 8.530580 2.162912 10.014827 5.867915 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874141 4.810135 8.374906 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764046 8.849787 1.081015 45 H 8.994377 2.702508 11.292806 2.164357 9.474310 46 H 7.865910 4.051424 8.926237 2.148217 7.687791 47 H 10.908154 5.048811 13.172237 3.409707 11.036665 48 H 10.015838 5.899597 11.226527 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747593 5.238248 6.895621 6.475926 7.220498 34 H 6.981248 6.634797 8.246190 7.954534 8.686309 35 H 6.245106 4.596584 7.173439 5.787744 6.985436 36 H 7.692485 6.284877 8.739828 7.524400 8.674141 37 H 6.527784 5.374372 7.590610 6.620108 7.638410 38 H 6.928005 5.496708 7.831925 6.593304 7.692803 39 H 8.741982 7.057264 9.649947 8.147043 9.392511 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164349 9.507798 12.112842 10.597623 11.862488 42 H 9.276989 8.868902 10.477779 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867767 8.765277 10.700646 9.688533 10.625082 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311179 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012948 5.811265 6.567304 6.204106 5.484943 42 H 12.187947 4.674233 3.655899 2.544524 6.692994 43 H 6.607646 5.156944 4.585017 5.190721 5.964662 44 H 11.681924 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821923 6.887711 6.744693 46 H 4.593653 5.575168 4.868596 6.223845 3.671577 47 H 2.674519 8.946510 7.720998 9.032521 8.214598 48 H 2.673212 8.049073 7.047594 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480940 6.246825 4.716899 2.499150 4.300388 42 H 6.157124 6.977051 4.550296 5.268854 4.181591 43 H 6.855972 5.696008 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555456 6.653477 45 H 8.034873 6.819069 7.355563 9.204815 11.167888 46 H 5.409834 4.671598 4.716087 6.090210 9.581979 47 H 9.745262 8.545933 8.813005 10.686229 13.296653 48 H 7.740745 6.969864 6.781619 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464734 4.165596 9.284411 0.000000 45 H 11.571458 9.171468 2.215261 10.154323 0.000000 46 H 8.520655 8.399926 4.799604 8.141213 4.297877 47 H 13.147742 11.232121 4.669340 11.549315 2.454356 48 H 10.575812 10.630542 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680510374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2070 97. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000004116 -0.000002110 2 9 -0.000000175 -0.000003013 -0.000001995 3 9 0.000000314 0.000001955 -0.000002372 4 8 0.000000133 0.000001797 0.000000683 5 7 -0.000000319 -0.000001580 0.000003160 6 7 -0.000000028 -0.000000255 -0.000001239 7 7 -0.000000100 0.000000211 0.000004255 8 7 -0.000000301 -0.000001706 0.000005124 9 7 0.000000305 0.000003322 0.000002305 10 6 0.000000073 0.000000037 -0.000000263 11 6 0.000000144 -0.000000501 -0.000002293 12 6 -0.000000184 -0.000001897 0.000001303 13 6 0.000000121 0.000000557 -0.000000833 14 6 0.000000277 0.000001473 -0.000003765 15 6 -0.000000163 -0.000001370 -0.000001783 16 6 -0.000000061 -0.000000996 -0.000001646 17 6 0.000000193 0.000002600 -0.000000647 18 6 0.000000123 -0.000001460 -0.000000829 19 6 0.000000027 -0.000000559 -0.000002247 20 6 0.000000300 0.000003089 -0.000001041 21 6 -0.000000444 -0.000002542 0.000003437 22 6 -0.000000286 -0.000003642 -0.000001267 23 6 0.000000196 0.000001498 -0.000001911 24 6 0.000000000 -0.000000493 -0.000000223 25 6 -0.000000259 0.000000068 0.000005523 26 6 -0.000000360 -0.000001736 0.000000168 27 6 0.000000147 0.000001696 0.000000243 28 6 -0.000000124 -0.000000762 0.000001054 29 6 0.000000054 0.000002671 0.000000691 30 6 0.000000152 0.000001495 0.000001045 31 6 0.000000080 0.000002482 0.000001846 32 1 -0.000000026 -0.000001728 -0.000003185 33 1 -0.000000261 -0.000001972 0.000001955 34 1 -0.000000324 -0.000003360 0.000000519 35 1 0.000000359 0.000002724 -0.000002978 36 1 0.000000353 0.000002085 -0.000004179 37 1 0.000000302 0.000001058 -0.000005271 38 1 0.000000071 0.000001930 0.000002159 39 1 0.000000352 0.000003828 0.000000073 40 1 -0.000000037 -0.000001809 -0.000002846 41 1 0.000000456 0.000004695 -0.000000833 42 1 -0.000000444 -0.000004003 0.000002610 43 1 -0.000000389 -0.000004954 -0.000001071 44 1 -0.000000162 0.000001203 0.000006752 45 1 -0.000000279 -0.000003440 0.000000012 46 1 0.000000273 0.000002680 -0.000000215 47 1 -0.000000154 -0.000001701 0.000001187 48 1 0.000000373 0.000004440 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000026 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.11001665D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 -0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 -0.00000 0.00000 -0.00000 -0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A20 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 -0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.04833 D12 3.10297 -0.00000 0.00000 0.00000 0.00000 3.10297 D13 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 D14 -2.28177 0.00000 0.00000 0.00000 0.00000 -2.28177 D15 -0.22713 -0.00000 0.00000 0.00000 0.00000 -0.22713 D16 -0.02262 -0.00000 0.00000 -0.00000 -0.00000 -0.02262 D17 3.12914 0.00000 0.00000 0.00000 0.00000 3.12914 D18 -2.99080 -0.00000 0.00000 -0.00000 -0.00000 -2.99080 D19 0.16096 0.00000 0.00000 0.00000 0.00000 0.16096 D20 -0.00708 0.00000 0.00000 -0.00000 -0.00000 -0.00708 D21 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D22 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D23 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D25 3.12841 -0.00000 0.00000 0.00000 0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00000 0.00000 0.01823 D27 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95120 0.00000 0.00000 0.00000 0.00000 -0.95120 D31 1.21843 0.00000 0.00000 0.00000 0.00000 1.21843 D32 -3.01937 0.00000 0.00000 0.00000 0.00000 -3.01937 D33 -3.01061 -0.00000 0.00000 0.00000 0.00000 -3.01061 D34 -0.84099 0.00000 0.00000 0.00000 0.00000 -0.84099 D35 1.20440 -0.00000 0.00000 0.00000 0.00000 1.20440 D36 1.14534 -0.00000 0.00000 0.00000 0.00000 1.14534 D37 -2.96822 0.00000 0.00000 0.00000 0.00000 -2.96822 D38 -0.92283 0.00000 0.00000 0.00000 0.00000 -0.92283 D39 1.28106 -0.00000 0.00000 -0.00000 -0.00000 1.28106 D40 -0.80557 -0.00000 0.00000 -0.00000 -0.00000 -0.80557 D41 -2.90722 -0.00000 0.00000 -0.00000 -0.00000 -2.90722 D42 -2.96381 0.00000 0.00000 -0.00000 -0.00000 -2.96381 D43 1.23275 0.00000 0.00000 -0.00000 -0.00000 1.23275 D44 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D45 -0.84443 -0.00000 0.00000 -0.00000 -0.00000 -0.84443 D46 -2.93106 -0.00000 0.00000 -0.00000 -0.00000 -2.93106 D47 1.25048 -0.00000 0.00000 -0.00000 -0.00000 1.25048 D48 -3.05532 -0.00000 0.00000 -0.00000 -0.00000 -3.05532 D49 0.07511 -0.00000 0.00000 -0.00000 -0.00000 0.07511 D50 1.17345 -0.00000 0.00000 -0.00000 -0.00000 1.17345 D51 -1.97931 -0.00000 0.00000 -0.00000 -0.00000 -1.97931 D52 -0.95019 -0.00000 0.00000 -0.00000 -0.00000 -0.95019 D53 2.18023 -0.00000 0.00000 -0.00000 -0.00000 2.18023 D54 1.11698 0.00000 0.00000 0.00000 0.00000 1.11698 D55 -0.98176 0.00000 0.00000 0.00000 0.00000 -0.98176 D56 -3.07463 0.00000 0.00000 0.00000 0.00000 -3.07463 D57 -1.06844 -0.00000 0.00000 0.00000 0.00000 -1.06844 D58 3.11600 0.00000 0.00000 0.00000 0.00000 3.11600 D59 1.02313 0.00000 0.00000 0.00000 0.00000 1.02313 D60 -3.13247 -0.00000 0.00000 0.00000 0.00000 -3.13247 D61 1.05198 -0.00000 0.00000 0.00000 0.00000 1.05198 D62 -1.04090 -0.00000 0.00000 0.00000 0.00000 -1.04090 D63 1.78015 0.00000 0.00000 0.00000 0.00000 1.78015 D64 -1.35703 -0.00000 0.00000 0.00000 0.00000 -1.35703 D65 -2.32873 -0.00000 0.00000 0.00000 0.00000 -2.32873 D66 0.81728 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0.00000 0.00000 -0.00483 D85 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12885 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.913038D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455633 2.590381 2 9 0 -3.561665 -1.047581 1.718911 3 9 0 -6.947797 -0.992664 -1.521982 4 8 0 -0.807760 0.398527 -1.194514 5 7 0 -2.257174 1.996786 0.867203 6 7 0 1.600883 -1.023178 0.196056 7 7 0 -2.030860 2.790811 -0.214906 8 7 0 -3.938694 3.410093 0.846406 9 7 0 8.794535 0.586770 -1.735844 10 6 0 -1.523914 -0.145691 -0.105720 11 6 0 -0.842178 -1.500840 0.250645 12 6 0 -1.428438 0.829435 1.090157 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824391 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035239 0.121279 20 6 0 -4.765944 -0.361745 -2.155278 21 6 0 -3.400445 2.371651 1.469802 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660449 -0.795984 -1.188869 24 6 0 3.998590 -0.576511 0.455490 25 6 0 -3.068674 3.618147 -0.172205 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707192 29 6 0 5.359253 -0.116863 -1.500657 30 6 0 6.491203 0.029708 -0.683633 31 6 0 7.755721 0.335795 -1.260862 32 1 0 -1.480742 -1.969851 1.007716 33 1 0 -0.388570 1.150084 1.200260 34 1 0 -1.755645 0.368898 2.023098 35 1 0 -0.120342 -1.965572 -1.733713 36 1 0 -1.752280 -2.572955 -1.399086 37 1 0 -0.343100 -3.381673 -0.694408 38 1 0 -1.067926 1.334589 -1.263361 39 1 0 -2.718022 0.172071 -2.524617 40 1 0 -5.975990 -1.370745 0.872265 41 1 0 -5.105992 -0.185767 -3.169055 42 1 0 -3.784169 1.870327 2.347761 43 1 0 3.092612 -1.056657 3.208756 44 1 0 -3.189262 4.403716 -0.904964 45 1 0 5.064149 -0.542776 2.339073 46 1 0 3.254120 -0.529260 -1.559049 47 1 0 7.242932 -0.013657 1.340673 48 1 0 5.451397 0.004610 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497563 4.261838 6.304181 0.000000 5 N 4.899498 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945223 7 N 5.805430 4.562484 6.340300 2.859830 1.361122 8 N 6.986774 4.557880 5.835086 4.799753 2.196674 9 N 9.349130 12.933758 15.822811 9.619384 11.441341 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988461 4.115644 6.372020 2.818553 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342602 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340261 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679557 11.131351 5.174381 6.776869 25 C 6.931856 5.058496 6.174875 4.064825 2.089907 26 C 4.687708 8.734148 12.415697 6.486358 7.792302 27 C 4.985254 8.162596 11.110696 5.013457 7.062873 28 C 6.062620 10.025124 13.530508 7.443752 8.886002 29 C 6.297770 9.529671 12.338191 6.196079 8.251317 30 C 6.763654 10.391964 13.503880 7.326110 9.099923 31 C 8.182347 11.784566 14.765718 8.563968 10.370421 32 H 2.792844 2.384663 6.102700 3.303322 4.044354 33 H 3.169612 3.894517 7.417912 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960446 6.899676 2.520366 5.199144 36 H 4.846318 3.914402 5.431925 3.124687 5.125770 37 H 3.964987 4.650941 7.072076 3.841344 5.918626 38 H 5.097643 4.559321 6.328971 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954290 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400988 42 H 5.638282 2.993184 5.760224 4.855195 2.130670 43 H 2.443860 6.819026 11.099269 6.059641 6.589886 44 H 7.884374 6.061356 6.605166 4.668718 3.130922 45 H 4.404922 8.662799 12.625252 6.917485 7.887810 46 H 4.928049 7.580805 10.212504 4.182409 6.530083 47 H 6.755821 10.860542 14.509653 8.450486 9.722041 48 H 7.127429 10.038848 12.483711 6.421640 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124869 2.269301 0.000000 9 N 7.620551 11.151691 13.295649 0.000000 10 C 3.259664 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661745 2.431686 3.608406 10.609163 1.545997 13 C 4.680553 3.328954 4.134773 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043011 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539523 16 C 5.548920 4.139330 4.254444 12.994399 2.566520 17 C 5.484112 3.630269 4.466477 12.256880 2.548566 18 C 1.377987 6.117525 7.906386 6.863402 4.428453 19 C 6.873154 5.025507 4.697244 14.280864 3.858740 20 C 6.819293 4.602645 4.890932 13.600081 3.841631 21 C 6.177425 2.211266 1.325404 12.734972 3.512926 22 C 2.318892 6.444847 7.937067 7.764893 4.747996 23 C 7.395713 5.194961 4.979746 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399653 5.567640 25 C 6.594110 1.327919 1.355652 12.343822 4.069052 26 C 3.742677 7.995499 9.863136 4.835585 6.807085 27 C 2.837544 6.984252 9.107202 4.835921 5.722692 28 C 4.879112 8.940682 10.899378 3.515399 7.935417 29 C 4.222036 8.044966 10.217629 3.514481 7.023152 30 C 5.079138 8.970448 11.070265 2.592838 8.037838 31 C 6.469269 10.143879 12.274006 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112783 2.718785 4.223296 9.657507 2.161856 34 H 4.067215 3.309088 3.924177 11.201938 2.202354 35 H 2.752223 5.346030 7.080579 9.273051 2.816442 36 H 4.023679 5.499988 6.754221 11.015106 2.759811 37 H 3.183472 6.417009 7.837760 10.016461 3.494632 38 H 3.848571 2.036439 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546995 2.716234 40 H 7.614924 5.836484 5.196889 15.126218 4.719978 41 H 7.550325 5.200332 5.515135 13.995554 4.713482 42 H 6.480817 3.238618 2.156113 13.287104 3.897775 43 H 3.361953 7.264601 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038271 46 H 2.461208 6.384403 8.546420 5.654465 5.008883 47 H 5.844826 9.812648 11.704491 3.497562 8.886342 48 H 4.853919 8.325638 10.558214 3.495619 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410251 22 C 3.907405 4.485446 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160034 6.687948 8.310173 6.611823 4.721850 27 C 5.227209 6.046805 7.132302 5.283692 4.131877 28 C 7.355721 7.865974 9.434868 7.672177 5.972264 29 C 6.590918 7.326701 8.411080 6.556640 5.516104 30 C 7.549432 8.155158 9.488343 7.656319 6.313021 31 C 8.920861 9.493142 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645732 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056045 35 H 2.162105 4.182992 3.501935 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628664 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708907 6.203340 5.552554 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034359 45 H 6.337517 6.752513 8.532475 6.954344 4.842800 46 H 4.582425 5.548937 6.333402 4.472188 3.733568 47 H 8.292700 8.715860 10.397187 8.668041 6.866040 48 H 7.061069 7.838653 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402405 4.126868 6.925432 4.114314 4.741017 22 C 6.649689 7.239833 1.376705 8.011067 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567563 4.128006 7.414802 5.156950 4.759501 26 C 9.124058 9.107343 2.503343 10.490289 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981923 28 C 10.336198 10.121194 3.772430 11.691627 11.500087 29 C 9.524191 8.803320 3.759333 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172234 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727614 4.237008 5.201400 35 H 4.537549 3.777308 4.084654 5.553790 4.932707 36 H 3.347198 2.967315 5.334159 4.130796 3.813587 37 H 4.554959 4.597896 4.284787 5.519393 5.551185 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308336 4.620370 7.162571 3.951297 5.120878 43 H 7.562881 8.271687 2.221480 8.916123 9.540056 44 H 5.448910 4.657662 8.147963 5.913763 5.172894 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043941 47 H 11.248155 11.131650 4.647484 12.615482 12.512232 48 H 9.895996 8.927111 4.628948 11.105778 10.232512 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712755 8.830937 0.000000 24 C 8.029085 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218760 8.242292 0.000000 26 C 8.987824 3.009791 11.079723 1.404608 9.261132 27 C 8.383473 3.777860 9.803430 1.404076 8.288676 28 C 10.113500 4.392485 12.197026 2.426404 10.192423 29 C 9.578551 4.954243 11.045010 2.426765 9.313701 30 C 10.390701 5.209824 12.190146 2.806816 10.223977 31 C 11.664531 6.608725 13.464016 4.230153 11.363386 32 H 4.769426 4.220664 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773153 3.893322 34 H 2.650004 4.435855 5.188561 6.038412 4.135338 35 H 6.311346 4.899526 5.688372 4.867001 6.504528 36 H 5.949461 5.809682 4.298325 6.363784 6.447315 37 H 6.865268 4.714136 5.933336 5.295420 7.529869 38 H 3.739829 5.586819 5.063216 5.681226 3.226183 39 H 4.610774 7.203548 3.373311 7.386087 4.187151 40 H 4.582140 8.530579 2.162912 10.014827 5.867917 41 H 5.564914 9.384276 2.144976 9.807314 5.253716 42 H 1.081380 6.874141 4.810135 8.374905 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440743 44 H 3.132634 8.506046 5.764048 8.849786 1.081015 45 H 8.994380 2.702508 11.292806 2.164357 9.474313 46 H 7.865905 4.051424 8.926237 2.148217 7.687786 47 H 10.908155 5.048811 13.172237 3.409707 11.036667 48 H 10.015833 5.899597 11.226527 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747594 5.238245 6.895620 6.475923 7.220496 34 H 6.981248 6.634795 8.246189 7.954532 8.686308 35 H 6.245106 4.596585 7.173439 5.787745 6.985437 36 H 7.692485 6.284878 8.739828 7.524401 8.674142 37 H 6.527784 5.374374 7.590610 6.620110 7.638411 38 H 6.928007 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057265 9.649950 8.147045 9.392513 40 H 11.161263 10.312500 12.409279 11.648635 12.641715 41 H 11.164351 9.507799 12.112844 10.597624 11.862490 42 H 9.276989 8.868899 10.477779 10.117381 10.870165 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700647 9.688528 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546910 3.311179 0.000000 34 H 10.062384 2.564434 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943944 2.496029 4.741025 4.512854 1.773165 37 H 8.929241 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550979 4.312315 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707662 6.436890 41 H 13.012951 5.811265 6.567303 6.204105 5.484945 42 H 12.187945 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190722 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821925 6.887712 6.744692 46 H 4.593653 5.575169 4.868591 6.223843 3.671579 47 H 2.674519 8.946510 7.720999 9.032521 8.214597 48 H 2.673212 8.049073 7.047590 8.556575 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944094 6.182858 5.997401 4.953125 0.000000 41 H 4.480942 6.246826 4.716898 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181593 43 H 6.855971 5.696007 6.559569 8.254986 9.370025 44 H 7.140238 8.291999 3.748074 4.555454 6.653480 45 H 8.034872 6.819067 7.355566 9.204817 11.167887 46 H 5.409836 4.671601 4.716083 6.090210 9.581979 47 H 9.745261 8.545932 8.813008 10.686232 13.296653 48 H 7.740746 6.969867 6.781617 8.171289 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523208 0.000000 44 H 5.464733 4.165596 9.284412 0.000000 45 H 11.571460 9.171470 2.215260 10.154326 0.000000 46 H 8.520656 8.399922 4.799604 8.141207 4.297877 47 H 13.147744 11.232122 4.669340 11.549317 2.454356 48 H 10.575813 10.630538 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935699 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680277387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2632 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000004108 -0.000002071 2 9 -0.000000180 -0.000003003 -0.000001982 3 9 0.000000296 0.000001952 -0.000002377 4 8 0.000000141 0.000001817 0.000000707 5 7 -0.000000252 -0.000001631 0.000003118 6 7 -0.000000020 -0.000000246 -0.000001242 7 7 -0.000000144 0.000000220 0.000004281 8 7 -0.000000277 -0.000001670 0.000005023 9 7 0.000000171 0.000003304 0.000002367 10 6 0.000000028 0.000000039 -0.000000270 11 6 0.000000112 -0.000000486 -0.000002308 12 6 -0.000000195 -0.000001900 0.000001287 13 6 0.000000100 0.000000559 -0.000000846 14 6 0.000000285 0.000001471 -0.000003770 15 6 -0.000000062 -0.000001381 -0.000001814 16 6 -0.000000054 -0.000000990 -0.000001684 17 6 0.000000226 0.000002604 -0.000000604 18 6 -0.000000030 -0.000001491 -0.000000860 19 6 0.000000032 -0.000000561 -0.000002244 20 6 0.000000307 0.000003092 -0.000001053 21 6 -0.000000420 -0.000002517 0.000003460 22 6 -0.000000288 -0.000003654 -0.000001226 23 6 0.000000193 0.000001496 -0.000001884 24 6 -0.000000044 -0.000000499 -0.000000199 25 6 -0.000000301 0.000000073 0.000005566 26 6 -0.000000214 -0.000001729 0.000000200 27 6 0.000000129 0.000001722 0.000000164 28 6 -0.000000114 -0.000000772 0.000000984 29 6 0.000000112 0.000002706 0.000000693 30 6 0.000000074 0.000001478 0.000001149 31 6 0.000000277 0.000002502 0.000001754 32 1 -0.000000031 -0.000001735 -0.000003179 33 1 -0.000000251 -0.000001961 0.000001959 34 1 -0.000000324 -0.000003375 0.000000521 35 1 0.000000359 0.000002725 -0.000002974 36 1 0.000000347 0.000002087 -0.000004177 37 1 0.000000304 0.000001055 -0.000005268 38 1 0.000000078 0.000001927 0.000002159 39 1 0.000000345 0.000003821 0.000000073 40 1 -0.000000039 -0.000001808 -0.000002851 41 1 0.000000454 0.000004695 -0.000000837 42 1 -0.000000457 -0.000004040 0.000002636 43 1 -0.000000393 -0.000004952 -0.000001060 44 1 -0.000000155 0.000001193 0.000006761 45 1 -0.000000288 -0.000003426 0.000000022 46 1 0.000000257 0.000002661 -0.000000217 47 1 -0.000000180 -0.000001692 0.000001169 48 1 0.000000376 0.000004426 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000016 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 6.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.72080743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65432 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 -0.00000 0.00000 -0.00000 -0.00000 2.10406 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A71 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A72 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A78 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 1.04833 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D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.728526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455632 2.590380 2 9 0 -3.561666 -1.047580 1.718910 3 9 0 -6.947796 -0.992662 -1.521983 4 8 0 -0.807760 0.398529 -1.194513 5 7 0 -2.257175 1.996785 0.867206 6 7 0 1.600883 -1.023179 0.196056 7 7 0 -2.030860 2.790811 -0.214902 8 7 0 -3.938696 3.410090 0.846409 9 7 0 8.794535 0.586768 -1.735845 10 6 0 -1.523914 -0.145691 -0.105719 11 6 0 -0.842178 -1.500840 0.250644 12 6 0 -1.428438 0.829434 1.090158 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760110 -2.410687 -0.970282 15 6 0 0.517466 -1.308914 0.858054 16 6 0 -3.939334 -0.824390 0.434778 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894905 1.029995 19 6 0 -5.271853 -1.035237 0.121278 20 6 0 -4.765943 -0.361744 -2.155278 21 6 0 -3.400446 2.371648 1.469804 22 6 0 2.418389 -1.093082 2.364940 23 6 0 -5.660448 -0.795982 -1.188870 24 6 0 3.998590 -0.576511 0.455489 25 6 0 -3.068676 3.618147 -0.172201 26 6 0 5.138366 -0.425955 1.262439 27 6 0 4.132251 -0.415495 -0.932905 28 6 0 6.369732 -0.127324 0.707192 29 6 0 5.359255 -0.116872 -1.500659 30 6 0 6.491203 0.029706 -0.683633 31 6 0 7.755722 0.335793 -1.260863 32 1 0 -1.480742 -1.969851 1.007715 33 1 0 -0.388570 1.150084 1.200261 34 1 0 -1.755645 0.368896 2.023099 35 1 0 -0.120342 -1.965570 -1.733714 36 1 0 -1.752280 -2.572953 -1.399088 37 1 0 -0.343100 -3.381672 -0.694410 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172072 -2.524617 40 1 0 -5.975990 -1.370744 0.872264 41 1 0 -5.105990 -0.185764 -3.169056 42 1 0 -3.784170 1.870323 2.347763 43 1 0 3.092612 -1.056657 3.208755 44 1 0 -3.189264 4.403716 -0.904959 45 1 0 5.064145 -0.542760 2.339074 46 1 0 3.254123 -0.529275 -1.559051 47 1 0 7.242929 -0.013643 1.340674 48 1 0 5.451401 0.004594 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750412 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899496 3.419833 6.053672 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123539 4.945224 7 N 5.805429 4.562482 6.340299 2.859830 1.361122 8 N 6.986772 4.557876 5.835083 4.799753 2.196674 9 N 9.349131 12.933759 15.822811 9.619384 11.441343 10 C 3.769768 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123598 6.378011 2.386895 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964736 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372020 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315827 16 C 5.210507 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732921 19 C 6.533210 2.340368 2.347532 4.869817 4.340260 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764658 3.432079 5.731760 4.208778 1.345629 22 C 1.710343 6.015021 10.141188 5.030173 5.800981 23 C 7.481184 3.594910 1.344215 4.997547 4.858937 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058493 6.174872 4.064825 2.089907 26 C 4.687708 8.734148 12.415695 6.486355 7.792298 27 C 4.985254 8.162598 11.110697 5.013460 7.062879 28 C 6.062620 10.025124 13.530507 7.443749 8.885999 29 C 6.297770 9.529673 12.338191 6.196082 8.251323 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765718 8.563968 10.370423 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417912 2.544700 2.078344 34 H 3.160726 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960447 6.899675 2.520366 5.199144 36 H 4.846319 3.914403 5.431925 3.124688 5.125770 37 H 3.964988 4.650942 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319806 5.198064 2.599265 4.766026 5.400989 42 H 5.638280 2.993179 5.760221 4.855194 2.130670 43 H 2.443860 6.819027 11.099269 6.059640 6.589885 44 H 7.884372 6.061353 6.605163 4.668718 3.130922 45 H 4.404922 8.662798 12.625250 6.917480 7.887802 46 H 4.928049 7.580808 10.212506 4.182416 6.530093 47 H 6.755821 10.860541 14.509651 8.450482 9.722035 48 H 7.127429 10.038851 12.483712 6.421644 8.674012 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151694 13.295652 0.000000 10 C 3.259664 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609164 1.545997 13 C 4.680553 3.328954 4.134771 11.886606 1.529507 14 C 2.976544 5.407494 6.876425 10.043011 2.541865 15 C 1.301415 4.944993 6.490494 8.878728 2.539523 16 C 5.548920 4.139328 4.254441 12.994399 2.566520 17 C 5.484111 3.630269 4.466477 12.256880 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025505 4.697240 14.280865 3.858740 20 C 6.819293 4.602645 4.890930 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512925 22 C 2.318892 6.444845 7.937066 7.764893 4.747995 23 C 7.395713 5.194960 4.979743 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567640 25 C 6.594111 1.327919 1.355652 12.343825 4.069051 26 C 3.742677 7.995494 9.863132 4.835585 6.807083 27 C 2.837544 6.984259 9.107208 4.835922 5.722695 28 C 4.879112 8.940678 10.899375 3.515399 7.935415 29 C 4.222036 8.044973 10.217635 3.514481 7.023154 30 C 5.079138 8.970450 11.070267 2.592838 8.037838 31 C 6.469270 10.143882 12.274009 1.169500 9.363643 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067215 3.309088 3.924178 11.201938 2.202354 35 H 2.752223 5.346030 7.080578 9.273050 2.816442 36 H 4.023679 5.499988 6.754219 11.015106 2.759811 37 H 3.183472 6.417010 7.837759 10.016461 3.494632 38 H 3.848572 2.036439 4.123123 9.902051 1.933723 39 H 5.242482 3.558759 4.831007 11.546994 2.716234 40 H 7.614924 5.836482 5.196884 15.126219 4.719978 41 H 7.550324 5.200332 5.515134 13.995554 4.713482 42 H 6.480817 3.238618 2.156113 13.287106 3.897774 43 H 3.361953 7.264599 8.658625 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604401 4.910120 45 H 4.100916 8.244671 9.945060 5.638848 7.038267 46 H 2.461208 6.384416 8.546431 5.654465 5.008887 47 H 5.844826 9.812642 11.704485 3.497563 8.886339 48 H 4.853920 8.325649 10.558225 3.495619 7.400949 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501470 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465578 5.896894 4.266659 2.218648 19 C 4.455956 4.380362 2.452265 4.841405 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798672 2.532069 3.406132 5.982987 5.410251 22 C 3.907405 4.485444 6.150402 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164143 6.528370 24 C 4.932483 5.641996 7.050092 5.295493 3.580042 25 C 5.598224 3.472874 4.017939 6.504863 6.180434 26 C 6.160034 6.687944 8.310171 6.611824 4.721850 27 C 5.227209 6.046809 7.132304 5.283690 4.131877 28 C 7.355721 7.865971 9.434866 7.672178 5.972264 29 C 6.590918 7.326704 8.411082 6.556638 5.516104 30 C 7.549432 8.155159 9.488343 7.656319 6.313022 31 C 8.920861 9.493143 10.793832 8.952484 7.719276 32 H 1.095852 2.800988 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769316 3.741921 39 H 3.744261 3.893809 2.131707 3.594443 4.909598 40 H 5.172945 5.056530 3.427959 5.628665 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941453 2.866093 3.708905 6.203339 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234718 7.034359 45 H 6.337517 6.752507 8.532472 6.954347 4.842800 46 H 4.582425 5.548944 6.333406 4.472184 3.733568 47 H 8.292700 8.715855 10.397185 8.668043 6.866040 48 H 7.061069 7.838659 8.701085 6.854996 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402402 4.126868 6.925432 4.114311 4.741016 22 C 6.649689 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567560 4.128005 7.414803 5.156947 4.759500 26 C 9.124057 9.107341 2.503343 10.490288 10.477608 27 C 8.196843 7.623735 2.482315 9.483278 8.981924 28 C 10.336197 10.121192 3.772430 11.691626 11.500086 29 C 9.524193 8.803321 3.759333 10.793263 10.149292 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874155 11.218452 5.693911 13.172234 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199188 4.727613 4.237008 5.201401 35 H 4.537549 3.777307 4.084654 5.553790 4.932706 36 H 3.347199 2.967315 5.334159 4.130796 3.813586 37 H 4.554960 4.597895 4.284788 5.519394 5.551184 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412961 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308333 4.620369 7.162570 3.951293 5.120877 43 H 7.562881 8.271686 2.221480 8.916123 9.540055 44 H 5.448908 4.657662 8.147963 5.913760 5.172893 45 H 9.206971 9.459180 2.733605 10.582723 10.810302 46 H 7.470494 6.707308 2.674824 8.704699 8.043943 47 H 11.248154 11.131647 4.647484 12.615481 12.512229 48 H 9.895998 8.927114 4.628948 11.105780 10.232514 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712753 8.830937 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218758 8.242293 0.000000 26 C 8.987820 3.009791 11.079722 1.404608 9.261128 27 C 8.383478 3.777860 9.803431 1.404076 8.288684 28 C 10.113498 4.392485 12.197024 2.426404 10.192420 29 C 9.578556 4.954243 11.045010 2.426765 9.313709 30 C 10.390703 5.209824 12.190146 2.806816 10.223979 31 C 11.664533 6.608725 13.464015 4.230153 11.363389 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261330 3.777206 6.106375 4.773153 3.893322 34 H 2.650004 4.435853 5.188562 6.038411 4.135338 35 H 6.311345 4.899526 5.688372 4.867001 6.504528 36 H 5.949460 5.809682 4.298325 6.363784 6.447315 37 H 6.865267 4.714137 5.933336 5.295420 7.529869 38 H 3.739829 5.586817 5.063216 5.681226 3.226183 39 H 4.610774 7.203546 3.373312 7.386086 4.187152 40 H 4.582137 8.530579 2.162912 10.014827 5.867914 41 H 5.564913 9.384275 2.144976 9.807313 5.253716 42 H 1.081380 6.874140 4.810133 8.374906 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506045 5.764045 8.849787 1.081015 45 H 8.994372 2.702508 11.292804 2.164357 9.474304 46 H 7.865915 4.051424 8.926240 2.148217 7.687798 47 H 10.908149 5.048811 13.172235 3.409708 11.036660 48 H 10.015843 5.899597 11.226529 3.410439 9.561487 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517381 8.391114 33 H 5.747590 5.238250 6.895618 6.475927 7.220497 34 H 6.981245 6.634798 8.246187 7.954535 8.686308 35 H 6.245107 4.596583 7.173439 5.787743 6.985436 36 H 7.692486 6.284876 8.739829 7.524399 8.674141 37 H 6.527786 5.374370 7.590612 6.620106 7.638411 38 H 6.928003 5.496711 7.831923 6.593307 7.692803 39 H 8.741981 7.057266 9.649947 8.147045 9.392512 40 H 11.161262 10.312501 12.409279 11.648636 12.641716 41 H 11.164348 9.507800 12.112841 10.597625 11.862489 42 H 9.276986 8.868904 10.477776 10.117386 10.870166 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867763 8.765281 10.700643 9.688537 10.625083 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394385 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311179 0.000000 34 H 10.062385 2.564433 1.776572 0.000000 35 H 8.219017 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929240 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455861 40 H 14.000800 4.537018 6.138519 4.707662 6.436890 41 H 13.012950 5.811265 6.567303 6.204106 5.484944 42 H 12.187947 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681925 6.870206 4.781418 5.187346 7.118492 45 H 4.579954 6.829690 5.821917 6.887706 6.744694 46 H 4.593653 5.575168 4.868600 6.223848 3.671575 47 H 2.674519 8.946510 7.720994 9.032517 8.214599 48 H 2.673212 8.049073 7.047597 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716898 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268853 4.181589 43 H 6.855972 5.696008 6.559568 8.254985 9.370026 44 H 7.140238 8.291999 3.748074 4.555455 6.653476 45 H 8.034874 6.819073 7.355560 9.204813 11.167886 46 H 5.409832 4.671594 4.716093 6.090214 9.581981 47 H 9.745263 8.545936 8.813003 10.686228 13.296652 48 H 7.740743 6.969861 6.781624 8.171292 12.014956 41 42 43 44 45 41 H 0.000000 42 H 6.034069 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464733 4.165596 9.284410 0.000000 45 H 11.571456 9.171463 2.215261 10.154316 0.000000 46 H 8.520658 8.399931 4.799604 8.141221 4.297877 47 H 13.147741 11.232117 4.669340 11.549310 2.454356 48 H 10.575815 10.630546 6.335601 9.838790 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8681215614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3342 1630. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000004128 -0.000001914 2 9 -0.000000194 -0.000003009 -0.000002015 3 9 0.000000207 0.000001939 -0.000002404 4 8 0.000000124 0.000001836 0.000000705 5 7 -0.000000236 -0.000001494 0.000002950 6 7 0.000000102 -0.000000228 -0.000001261 7 7 -0.000000221 0.000000141 0.000004440 8 7 -0.000000430 -0.000001558 0.000005067 9 7 0.000000097 0.000003275 0.000002405 10 6 -0.000000060 0.000000073 -0.000000283 11 6 -0.000000056 -0.000000509 -0.000002403 12 6 -0.000000260 -0.000001802 0.000001307 13 6 0.000000018 0.000000514 -0.000000881 14 6 0.000000269 0.000001464 -0.000003792 15 6 0.000000115 -0.000001322 -0.000001877 16 6 0.000000063 -0.000000949 -0.000001763 17 6 0.000000324 0.000002586 -0.000000462 18 6 -0.000000384 -0.000001555 -0.000000872 19 6 0.000000072 -0.000000574 -0.000002156 20 6 0.000000367 0.000003121 -0.000001111 21 6 -0.000000294 -0.000002704 0.000003510 22 6 -0.000000272 -0.000003647 -0.000001181 23 6 0.000000204 0.000001494 -0.000001875 24 6 -0.000000083 -0.000000518 -0.000000123 25 6 -0.000000109 -0.000000010 0.000005477 26 6 0.000000093 -0.000001668 0.000000305 27 6 0.000000176 0.000001747 -0.000000132 28 6 -0.000000061 -0.000000717 0.000000623 29 6 0.000000444 0.000002742 0.000000856 30 6 0.000000049 0.000001461 0.000001208 31 6 0.000000078 0.000002477 0.000001831 32 1 -0.000000029 -0.000001748 -0.000003153 33 1 -0.000000247 -0.000001981 0.000001963 34 1 -0.000000313 -0.000003378 0.000000525 35 1 0.000000365 0.000002731 -0.000002968 36 1 0.000000364 0.000002091 -0.000004165 37 1 0.000000312 0.000001047 -0.000005257 38 1 0.000000098 0.000001898 0.000002153 39 1 0.000000316 0.000003815 0.000000075 40 1 -0.000000055 -0.000001812 -0.000002848 41 1 0.000000435 0.000004695 -0.000000850 42 1 -0.000000482 -0.000004014 0.000002655 43 1 -0.000000398 -0.000004955 -0.000001074 44 1 -0.000000180 0.000001220 0.000006751 45 1 -0.000000341 -0.000003454 0.000000061 46 1 0.000000202 0.000002661 -0.000000198 47 1 -0.000000260 -0.000001717 0.000001166 48 1 0.000000320 0.000004422 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000038 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.84228382D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.960746D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214905 8 7 0 -3.938695 3.410094 0.846406 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035241 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262438 27 6 0 4.132249 -0.415484 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368899 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524616 40 1 0 -5.975990 -1.370748 0.872263 41 1 0 -5.105990 -0.185767 -3.169056 42 1 0 -3.784171 1.870328 2.347761 43 1 0 3.092612 -1.056654 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064150 -0.542779 2.339072 46 1 0 3.254119 -0.529257 -1.559049 47 1 0 7.242933 -0.013661 1.340671 48 1 0 5.451396 0.004612 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115642 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776871 25 C 6.931855 5.058497 6.174876 4.064824 2.089907 26 C 4.687709 8.734150 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529671 12.338190 6.196079 8.251318 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784567 14.765717 8.563968 10.370423 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638283 2.993186 5.760225 4.855195 2.130670 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061358 6.605168 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887814 46 H 4.928049 7.580805 10.212502 4.182408 6.530082 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038848 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151693 13.295651 0.000000 10 C 3.259665 2.981939 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256879 2.548566 18 C 1.377987 6.117525 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995501 9.863140 4.835585 6.807087 27 C 2.837544 6.984251 9.107202 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044966 10.217629 3.514480 7.023152 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924178 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499988 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558757 4.831006 11.546993 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550324 5.200332 5.515136 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244683 9.945073 5.638848 7.038273 46 H 2.461208 6.384402 8.546419 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687951 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516104 30 C 7.549432 8.155160 9.488343 7.656318 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234718 7.034358 45 H 6.337517 6.752517 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126869 6.925434 4.114316 4.741018 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128006 7.414803 5.156952 4.759502 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121194 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793261 10.149290 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620371 7.162573 3.951299 5.120879 43 H 7.562882 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657663 8.147962 5.913765 5.172895 45 H 9.206975 9.459185 2.733605 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512232 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383473 3.777860 9.803429 1.404076 8.288676 28 C 10.113504 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045008 2.426765 9.313701 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777208 6.106375 4.773155 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586818 5.063217 5.681226 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187151 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849786 1.081015 45 H 8.994384 2.702508 11.292808 2.164357 9.474316 46 H 7.865905 4.051424 8.926236 2.148217 7.687784 47 H 10.908159 5.048811 13.172238 3.409707 11.036670 48 H 10.015834 5.899597 11.226526 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451262 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238246 6.895624 6.475925 7.220499 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374374 7.590608 6.620109 7.638410 38 H 6.928008 5.496705 7.831927 6.593302 7.692803 39 H 8.741984 7.057263 9.649949 8.147043 9.392512 40 H 11.161264 10.312499 12.409280 11.648635 12.641716 41 H 11.164351 9.507797 12.112843 10.597622 11.862489 42 H 9.276993 8.868901 10.477783 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765272 10.700649 9.688528 10.625081 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550978 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436888 41 H 13.012949 5.811266 6.567303 6.204105 5.484944 42 H 12.187948 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190723 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821929 6.887717 6.744691 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032525 8.214596 48 H 2.673212 8.049073 7.047592 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855971 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555453 6.653482 45 H 8.034871 6.819065 7.355568 9.204817 11.167889 46 H 5.409836 4.671601 4.716081 6.090208 9.581978 47 H 9.745260 8.545930 8.813009 10.686231 13.296654 48 H 7.740746 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171475 2.215260 10.154329 0.000000 46 H 8.520653 8.399923 4.799604 8.141205 4.297877 47 H 13.147744 11.232127 4.669340 11.549320 2.454356 48 H 10.575811 10.630539 6.335601 9.838775 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679399678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000004108 -0.000001959 2 9 -0.000000197 -0.000002999 -0.000001989 3 9 0.000000214 0.000001940 -0.000002398 4 8 0.000000121 0.000001865 0.000000715 5 7 -0.000000215 -0.000001474 0.000002854 6 7 0.000000161 -0.000000209 -0.000001233 7 7 -0.000000276 0.000000097 0.000004541 8 7 -0.000000498 -0.000001519 0.000005054 9 7 0.000000100 0.000003292 0.000002401 10 6 -0.000000056 0.000000053 -0.000000267 11 6 -0.000000074 -0.000000469 -0.000002409 12 6 -0.000000276 -0.000001789 0.000001315 13 6 0.000000039 0.000000537 -0.000000912 14 6 0.000000288 0.000001456 -0.000003786 15 6 0.000000014 -0.000001389 -0.000001853 16 6 0.000000057 -0.000000952 -0.000001743 17 6 0.000000320 0.000002590 -0.000000459 18 6 -0.000000283 -0.000001543 -0.000000846 19 6 0.000000035 -0.000000579 -0.000002177 20 6 0.000000344 0.000003110 -0.000001100 21 6 -0.000000197 -0.000002759 0.000003551 22 6 -0.000000264 -0.000003657 -0.000001231 23 6 0.000000233 0.000001506 -0.000001883 24 6 -0.000000082 -0.000000510 -0.000000142 25 6 -0.000000063 0.000000010 0.000005421 26 6 -0.000000023 -0.000001704 0.000000289 27 6 0.000000139 0.000001744 -0.000000019 28 6 -0.000000088 -0.000000741 0.000000735 29 6 0.000000315 0.000002735 0.000000801 30 6 0.000000011 0.000001463 0.000001218 31 6 0.000000278 0.000002494 0.000001744 32 1 -0.000000019 -0.000001747 -0.000003149 33 1 -0.000000246 -0.000001985 0.000001964 34 1 -0.000000308 -0.000003392 0.000000517 35 1 0.000000366 0.000002733 -0.000002970 36 1 0.000000356 0.000002091 -0.000004166 37 1 0.000000312 0.000001048 -0.000005257 38 1 0.000000101 0.000001881 0.000002158 39 1 0.000000311 0.000003813 0.000000068 40 1 -0.000000055 -0.000001811 -0.000002853 41 1 0.000000438 0.000004693 -0.000000839 42 1 -0.000000493 -0.000004027 0.000002644 43 1 -0.000000414 -0.000004950 -0.000001093 44 1 -0.000000192 0.000001228 0.000006758 45 1 -0.000000330 -0.000003435 0.000000036 46 1 0.000000221 0.000002653 -0.000000193 47 1 -0.000000223 -0.000001704 0.000001188 48 1 0.000000333 0.000004419 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000029 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.95952247D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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2.10406 A59 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A61 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 -0.00000 0.00000 -0.00000 -0.00000 2.01541 A67 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A68 2.15227 -0.00000 0.00000 -0.00000 -0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 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-0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.488892D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455629 2.590382 2 9 0 -3.561667 -1.047581 1.718909 3 9 0 -6.947795 -0.992667 -1.521987 4 8 0 -0.807760 0.398530 -1.194511 5 7 0 -2.257177 1.996786 0.867205 6 7 0 1.600884 -1.023177 0.196057 7 7 0 -2.030862 2.790812 -0.214902 8 7 0 -3.938697 3.410092 0.846409 9 7 0 8.794535 0.586765 -1.735848 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970280 15 6 0 0.517466 -1.308912 0.858055 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439292 -0.162855 -1.786856 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121276 20 6 0 -4.765942 -0.361746 -2.155280 21 6 0 -3.400448 2.371650 1.469804 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660447 -0.795985 -1.188872 24 6 0 3.998591 -0.576510 0.455489 25 6 0 -3.068676 3.618148 -0.172202 26 6 0 5.138369 -0.425961 1.262438 27 6 0 4.132250 -0.415488 -0.932904 28 6 0 6.369735 -0.127332 0.707190 29 6 0 5.359253 -0.116866 -1.500659 30 6 0 6.491203 0.029705 -0.683634 31 6 0 7.755721 0.335791 -1.260865 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965570 -1.733712 36 1 0 -1.752280 -2.572954 -1.399085 37 1 0 -0.343099 -3.381671 -0.694407 38 1 0 -1.067925 1.334591 -1.263358 39 1 0 -2.718019 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872261 41 1 0 -5.105988 -0.185768 -3.169058 42 1 0 -3.784171 1.870326 2.347763 43 1 0 3.092612 -1.056653 3.208756 44 1 0 -3.189264 4.403717 -0.904960 45 1 0 5.064150 -0.542772 2.339073 46 1 0 3.254120 -0.529263 -1.559050 47 1 0 7.242932 -0.013656 1.340671 48 1 0 5.451398 0.004604 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899497 3.419834 6.053674 2.984277 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945225 7 N 5.805428 4.562483 6.340301 2.859830 1.361122 8 N 6.986773 4.557879 5.835089 4.799753 2.196674 9 N 9.349130 12.933761 15.822810 9.619384 11.441345 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910184 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115644 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732923 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432082 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776872 25 C 6.931854 5.058494 6.174876 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486357 7.792304 27 C 4.985254 8.162598 11.110695 5.013458 7.062877 28 C 6.062621 10.025127 13.530508 7.443751 8.886005 29 C 6.297770 9.529673 12.338190 6.196080 8.251322 30 C 6.763654 10.391966 13.503879 7.326110 9.099927 31 C 8.182347 11.784568 14.765717 8.563968 10.370425 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160728 2.315307 6.432720 3.354458 2.058554 35 H 4.442599 4.960446 6.899673 2.520366 5.199144 36 H 4.846319 3.914401 5.431924 3.124689 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878971 40 H 6.954292 2.578799 2.611470 5.840590 5.016959 41 H 8.319806 5.198064 2.599265 4.766026 5.400990 42 H 5.638281 2.993183 5.760226 4.855195 2.130670 43 H 2.443859 6.819029 11.099271 6.059639 6.589886 44 H 7.884371 6.061355 6.605167 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917484 7.887811 46 H 4.928049 7.580807 10.212502 4.182411 6.530087 47 H 6.755821 10.860545 14.509653 8.450485 9.722043 48 H 7.127429 10.038850 12.483709 6.421641 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620550 11.151695 13.295654 0.000000 10 C 3.259665 2.981938 4.402420 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139329 4.254444 12.994399 2.566520 17 C 5.484111 3.630270 4.466480 12.256878 2.548566 18 C 1.377986 6.117525 7.906388 6.863402 4.428454 19 C 6.873154 5.025506 4.697244 14.280864 3.858739 20 C 6.819292 4.602646 4.890934 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444846 7.937067 7.764894 4.747996 23 C 7.395713 5.194961 4.979748 14.531266 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343826 4.069052 26 C 3.742678 7.995500 9.863139 4.835585 6.807086 27 C 2.837544 6.984256 9.107206 4.835921 5.722694 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044971 10.217634 3.514480 7.023154 30 C 5.079138 8.970452 11.070269 2.592837 8.037840 31 C 6.469269 10.143884 12.274011 1.169500 9.363644 32 H 3.324364 4.945839 5.917038 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067218 3.309088 3.924177 11.201942 2.202354 35 H 2.752222 5.346030 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016458 3.494632 38 H 3.848572 2.036439 4.123124 9.902051 1.933723 39 H 5.242481 3.558759 4.831009 11.546992 2.716234 40 H 7.614925 5.836483 5.196889 15.126219 4.719977 41 H 7.550323 5.200333 5.515138 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287109 3.897775 43 H 3.361954 7.264599 8.658626 7.724108 5.755685 44 H 7.321812 2.102270 2.148542 12.604402 4.910120 45 H 4.100917 8.244680 9.945070 5.638848 7.038272 46 H 2.461207 6.384408 8.546425 5.654465 5.008884 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325644 10.558220 3.495618 7.400947 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820732 4.502999 17 C 3.561828 3.647654 1.396626 3.591318 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017940 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046808 7.132302 5.283691 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326705 8.411081 6.556638 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313021 31 C 8.920861 9.493146 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628663 6.493766 41 H 5.621731 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866093 3.708908 6.203340 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234719 7.034359 45 H 6.337517 6.752515 8.532476 6.954344 4.842800 46 H 4.582425 5.548941 6.333403 4.472185 3.733568 47 H 8.292701 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838658 8.701082 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126870 6.925434 4.114315 4.741020 22 C 6.649691 7.239832 1.376705 8.011068 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779545 1.463873 9.287802 9.147638 25 C 4.567562 4.128007 7.414803 5.156950 4.759503 26 C 9.124060 9.107342 2.503343 10.490291 10.477609 27 C 8.196843 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121192 3.772431 11.691628 11.500086 29 C 9.524192 8.803319 3.759334 10.793262 10.149289 30 C 10.525039 9.993444 4.270586 11.838559 11.359678 31 C 11.874155 11.218451 5.693912 13.172234 12.572931 32 H 2.772186 3.861449 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199188 4.727616 4.237008 5.201401 35 H 4.537548 3.777306 4.084654 5.553789 4.932704 36 H 3.347197 2.967314 5.334159 4.130794 3.813585 37 H 4.554959 4.597895 4.284786 5.519393 5.551184 38 H 3.973645 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559281 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620372 7.162572 3.951298 5.120881 43 H 7.562882 8.271686 2.221480 8.916125 9.540055 44 H 5.448910 4.657664 8.147963 5.913763 5.172896 45 H 9.206975 9.459183 2.733606 10.582727 10.810304 46 H 7.470491 6.707304 2.674824 8.704696 8.043939 47 H 11.248157 11.131649 4.647485 12.615483 12.512230 48 H 9.895996 8.927110 4.628948 11.105778 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218761 8.242294 0.000000 26 C 8.987826 3.009792 11.079723 1.404609 9.261134 27 C 8.383477 3.777860 9.803429 1.404076 8.288680 28 C 10.113503 4.392486 12.197026 2.426404 10.192426 29 C 9.578555 4.954244 11.045009 2.426765 9.313706 30 C 10.390705 5.209824 12.190145 2.806816 10.223980 31 C 11.664535 6.608725 13.464015 4.230153 11.363390 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106376 4.773156 3.893321 34 H 2.650004 4.435856 5.188562 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529869 38 H 3.739830 5.586817 5.063217 5.681226 3.226183 39 H 4.610776 7.203546 3.373311 7.386085 4.187154 40 H 4.582141 8.530581 2.162913 10.014828 5.867917 41 H 5.564916 9.384275 2.144977 9.807313 5.253718 42 H 1.081380 6.874142 4.810137 8.374908 3.149133 43 H 7.545664 1.080707 9.799140 2.937994 8.440741 44 H 3.132634 8.506045 5.764049 8.849788 1.081015 45 H 8.994381 2.702508 11.292807 2.164357 9.474313 46 H 7.865909 4.051424 8.926236 2.148217 7.687790 47 H 10.908157 5.048811 13.172237 3.409707 11.036668 48 H 10.015839 5.899597 11.226526 3.410439 9.561480 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238249 6.895624 6.475928 7.220501 34 H 6.981251 6.634799 8.246193 7.954536 8.686311 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692484 6.284876 8.739827 7.524399 8.674141 37 H 6.527783 5.374371 7.590608 6.620106 7.638409 38 H 6.928007 5.496708 7.831926 6.593304 7.692804 39 H 8.741982 7.057263 9.649948 8.147043 9.392511 40 H 11.161265 10.312500 12.409281 11.648636 12.641716 41 H 11.164349 9.507797 12.112842 10.597622 11.862487 42 H 9.276992 8.868903 10.477782 10.117386 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765277 10.700649 9.688533 10.625084 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219015 3.060415 4.288060 4.715675 0.000000 36 H 9.943942 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312315 4.500840 4.652593 3.455860 40 H 14.000800 4.537018 6.138519 4.707662 6.436889 41 H 13.012948 5.811266 6.567304 6.204106 5.484942 42 H 12.187950 4.674234 3.655899 2.544524 6.692995 43 H 6.607647 5.156944 4.585017 5.190723 5.964662 44 H 11.681926 6.870206 4.781418 5.187345 7.118492 45 H 4.579954 6.829690 5.821926 6.887715 6.744692 46 H 4.593653 5.575168 4.868596 6.223846 3.671577 47 H 2.674519 8.946510 7.721002 9.032524 8.214597 48 H 2.673212 8.049073 7.047595 8.556579 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120038 4.649624 2.380133 0.000000 40 H 4.944092 6.182858 5.997401 4.953125 0.000000 41 H 4.480940 6.246824 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268855 4.181594 43 H 6.855972 5.696008 6.559567 8.254984 9.370028 44 H 7.140239 8.291999 3.748074 4.555456 6.653480 45 H 8.034872 6.819067 7.355565 9.204815 11.167890 46 H 5.409834 4.671597 4.716086 6.090209 9.581979 47 H 9.745261 8.545931 8.813007 10.686229 13.296654 48 H 7.740744 6.969863 6.781619 8.171287 12.014955 41 42 43 44 45 41 H 0.000000 42 H 6.034073 0.000000 43 H 10.423627 7.523208 0.000000 44 H 5.464736 4.165596 9.284410 0.000000 45 H 11.571459 9.171472 2.215261 10.154326 0.000000 46 H 8.520653 8.399927 4.799604 8.141212 4.297877 47 H 13.147742 11.232125 4.669341 11.549319 2.454356 48 H 10.575810 10.630543 6.335601 9.838783 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679274067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3345 2940. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 -0.000004126 -0.000002077 2 9 -0.000000175 -0.000003013 -0.000001980 3 9 0.000000305 0.000001953 -0.000002374 4 8 0.000000143 0.000001789 0.000000680 5 7 -0.000000257 -0.000001620 0.000003132 6 7 -0.000000061 -0.000000273 -0.000001168 7 7 -0.000000092 0.000000239 0.000004229 8 7 -0.000000242 -0.000001702 0.000005054 9 7 0.000000255 0.000003314 0.000002329 10 6 0.000000076 0.000000014 -0.000000262 11 6 0.000000093 -0.000000487 -0.000002285 12 6 -0.000000184 -0.000001918 0.000001297 13 6 0.000000122 0.000000569 -0.000000833 14 6 0.000000292 0.000001471 -0.000003767 15 6 -0.000000072 -0.000001346 -0.000001884 16 6 -0.000000079 -0.000000997 -0.000001657 17 6 0.000000212 0.000002601 -0.000000635 18 6 -0.000000045 -0.000001482 -0.000000933 19 6 0.000000033 -0.000000559 -0.000002242 20 6 0.000000287 0.000003089 -0.000001055 21 6 -0.000000510 -0.000002488 0.000003464 22 6 -0.000000262 -0.000003648 -0.000001194 23 6 0.000000211 0.000001501 -0.000001894 24 6 0.000000002 -0.000000494 -0.000000177 25 6 -0.000000336 0.000000066 0.000005593 26 6 -0.000000156 -0.000001706 0.000000217 27 6 0.000000168 0.000001720 0.000000082 28 6 -0.000000101 -0.000000734 0.000000811 29 6 0.000000262 0.000002704 0.000000793 30 6 0.000000147 0.000001491 0.000001105 31 6 -0.000000048 0.000002444 0.000001894 32 1 -0.000000023 -0.000001727 -0.000003184 33 1 -0.000000252 -0.000001965 0.000001956 34 1 -0.000000329 -0.000003364 0.000000526 35 1 0.000000358 0.000002724 -0.000002975 36 1 0.000000350 0.000002084 -0.000004178 37 1 0.000000301 0.000001063 -0.000005269 38 1 0.000000066 0.000001936 0.000002167 39 1 0.000000349 0.000003829 0.000000065 40 1 -0.000000037 -0.000001807 -0.000002854 41 1 0.000000454 0.000004695 -0.000000832 42 1 -0.000000442 -0.000004014 0.000002612 43 1 -0.000000361 -0.000004949 -0.000001048 44 1 -0.000000150 0.000001178 0.000006769 45 1 -0.000000315 -0.000003444 0.000000030 46 1 0.000000242 0.000002671 -0.000000199 47 1 -0.000000211 -0.000001711 0.000001188 48 1 0.000000335 0.000004430 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000022 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 Trust test= 0.00D+00 RLast= 7.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.77452878D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65433 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 -0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 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0.00000 3.13658 D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D90 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D91 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D92 3.12885 0.00000 0.00000 0.00000 0.00000 3.12886 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 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0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.964787D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992665 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410093 0.846406 9 7 0 8.794534 0.586768 -1.735847 10 6 0 -1.523914 -0.145691 -0.105718 11 6 0 -0.842179 -1.500840 0.250646 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970279 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371651 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795985 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127333 0.707190 29 6 0 5.359252 -0.116863 -1.500658 30 6 0 6.491202 0.029707 -0.683634 31 6 0 7.755720 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388572 1.150084 1.200263 34 1 0 -1.755648 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334589 -1.263358 39 1 0 -2.718020 0.172072 -2.524616 40 1 0 -5.975990 -1.370747 0.872262 41 1 0 -5.105989 -0.185766 -3.169057 42 1 0 -3.784171 1.870327 2.347761 43 1 0 3.092613 -1.056654 3.208756 44 1 0 -3.189261 4.403717 -0.904963 45 1 0 5.064150 -0.542777 2.339072 46 1 0 3.254119 -0.529259 -1.559049 47 1 0 7.242933 -0.013659 1.340671 48 1 0 5.451396 0.004610 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805429 4.562485 6.340301 2.859830 1.361122 8 N 6.986774 4.557881 5.835088 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619383 11.441342 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432084 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931855 5.058497 6.174876 4.064825 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792304 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025126 13.530508 7.443751 8.886004 29 C 6.297770 9.529672 12.338189 6.196079 8.251318 30 C 6.763654 10.391965 13.503879 7.326109 9.099924 31 C 8.182347 11.784567 14.765716 8.563967 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899674 2.520366 5.199144 36 H 4.846319 3.914400 5.431924 3.124689 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993185 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884372 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917485 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450485 9.722043 48 H 7.127429 10.038849 12.483708 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886605 1.529507 14 C 2.976543 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254445 12.994398 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025507 4.697245 14.280864 3.858740 20 C 6.819292 4.602646 4.890933 13.600078 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979747 14.531266 4.325160 24 C 2.452716 6.938483 8.890800 5.399652 5.567640 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995500 9.863139 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940683 10.899380 3.515398 7.935418 29 C 4.222036 8.044967 10.217629 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657510 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754221 11.015105 2.759811 37 H 3.183471 6.417009 7.837760 10.016459 3.494632 38 H 3.848571 2.036439 4.123123 9.902049 1.933723 39 H 5.242481 3.558758 4.831006 11.546992 2.716234 40 H 7.614924 5.836485 5.196891 15.126218 4.719977 41 H 7.550324 5.200332 5.515136 13.995551 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244681 9.945072 5.638848 7.038272 46 H 2.461208 6.384402 8.546420 5.654464 5.008882 47 H 5.844826 9.812650 11.704494 3.497562 8.886342 48 H 4.853919 8.325638 10.558214 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465579 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406134 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687950 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434868 7.672176 5.972264 29 C 6.590918 7.326702 8.411080 6.556640 5.516105 30 C 7.549432 8.155160 9.488343 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150842 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941455 2.866094 3.708908 6.203340 5.552555 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752516 8.532476 6.954344 4.842800 46 H 4.582425 5.548937 6.333401 4.472187 3.733568 47 H 8.292700 8.715862 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402406 4.126869 6.925434 4.114315 4.741018 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779545 1.463873 9.287802 9.147638 25 C 4.567564 4.128006 7.414802 5.156952 4.759502 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793262 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359678 31 C 11.874154 11.218451 5.693911 13.172233 12.572931 32 H 2.772186 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813586 37 H 4.554958 4.597896 4.284786 5.519393 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308337 4.620371 7.162573 3.951298 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448911 4.657663 8.147962 5.913764 5.172895 45 H 9.206975 9.459184 2.733605 10.582727 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043938 47 H 11.248157 11.131649 4.647485 12.615483 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218761 8.242292 0.000000 26 C 8.987826 3.009791 11.079724 1.404608 9.261133 27 C 8.383474 3.777860 9.803428 1.404076 8.288676 28 C 10.113503 4.392486 12.197026 2.426404 10.192425 29 C 9.578552 4.954243 11.045008 2.426765 9.313701 30 C 10.390703 5.209824 12.190145 2.806816 10.223977 31 C 11.664533 6.608725 13.464014 4.230153 11.363386 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773155 3.893322 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386085 4.187152 40 H 4.582142 8.530580 2.162912 10.014827 5.867919 41 H 5.564914 9.384276 2.144977 9.807313 5.253717 42 H 1.081380 6.874143 4.810136 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506045 5.764049 8.849785 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474314 46 H 7.865905 4.051424 8.926235 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036668 48 H 10.015834 5.899597 11.226525 3.410439 9.561474 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747596 5.238247 6.895623 6.475925 7.220499 34 H 6.981252 6.634797 8.246193 7.954535 8.686311 35 H 6.245105 4.596584 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527783 5.374373 7.590608 6.620109 7.638410 38 H 6.928006 5.496705 7.831925 6.593302 7.692802 39 H 8.741983 7.057263 9.649948 8.147042 9.392511 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112842 10.597622 11.862488 42 H 9.276993 8.868901 10.477782 10.117383 10.870168 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765272 10.700647 9.688528 10.625080 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496030 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537018 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567304 6.204105 5.484943 42 H 12.187948 4.674234 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190724 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671578 47 H 2.674519 8.946510 7.721002 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550296 5.268853 4.181594 43 H 6.855972 5.696007 6.559567 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555454 6.653482 45 H 8.034871 6.819066 7.355566 9.204816 11.167890 46 H 5.409835 4.671601 4.716082 6.090208 9.581978 47 H 9.745261 8.545931 8.813007 10.686230 13.296654 48 H 7.740745 6.969866 6.781616 8.171286 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171474 2.215260 10.154327 0.000000 46 H 8.520653 8.399923 4.799604 8.141206 4.297877 47 H 13.147743 11.232126 4.669340 11.549318 2.454356 48 H 10.575810 10.630539 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679565227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 710. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004108 -0.000002106 2 9 -0.000000190 -0.000002990 -0.000002028 3 9 0.000000270 0.000001948 -0.000002385 4 8 0.000000117 0.000001839 0.000000708 5 7 -0.000000346 -0.000001517 0.000003055 6 7 0.000000018 -0.000000240 -0.000001213 7 7 -0.000000138 0.000000127 0.000004383 8 7 -0.000000411 -0.000001661 0.000005131 9 7 0.000000284 0.000003328 0.000002314 10 6 0.000000029 0.000000024 -0.000000245 11 6 0.000000119 -0.000000474 -0.000002299 12 6 -0.000000207 -0.000001853 0.000001303 13 6 0.000000093 0.000000546 -0.000000844 14 6 0.000000280 0.000001476 -0.000003764 15 6 -0.000000161 -0.000001401 -0.000001789 16 6 -0.000000022 -0.000000996 -0.000001654 17 6 0.000000241 0.000002601 -0.000000584 18 6 0.000000158 -0.000001456 -0.000000859 19 6 0.000000042 -0.000000561 -0.000002231 20 6 0.000000297 0.000003094 -0.000001067 21 6 -0.000000283 -0.000002635 0.000003473 22 6 -0.000000270 -0.000003642 -0.000001289 23 6 0.000000218 0.000001502 -0.000001883 24 6 0.000000011 -0.000000489 -0.000000191 25 6 -0.000000169 0.000000061 0.000005462 26 6 -0.000000466 -0.000001762 0.000000119 27 6 0.000000082 0.000001681 0.000000380 28 6 -0.000000178 -0.000000801 0.000001307 29 6 -0.000000152 0.000002655 0.000000526 30 6 0.000000057 0.000001477 0.000001120 31 6 0.000000437 0.000002545 0.000001681 32 1 -0.000000017 -0.000001727 -0.000003192 33 1 -0.000000278 -0.000001973 0.000001959 34 1 -0.000000315 -0.000003366 0.000000502 35 1 0.000000357 0.000002720 -0.000002977 36 1 0.000000353 0.000002084 -0.000004178 37 1 0.000000305 0.000001051 -0.000005270 38 1 0.000000091 0.000001911 0.000002148 39 1 0.000000339 0.000003821 0.000000067 40 1 -0.000000043 -0.000001809 -0.000002852 41 1 0.000000454 0.000004695 -0.000000835 42 1 -0.000000461 -0.000004015 0.000002614 43 1 -0.000000419 -0.000004954 -0.000001092 44 1 -0.000000176 0.000001235 0.000006734 45 1 -0.000000258 -0.000003419 -0.000000024 46 1 0.000000295 0.000002674 -0.000000222 47 1 -0.000000112 -0.000001685 0.000001179 48 1 0.000000409 0.000004441 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006734 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000050 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 Trust test= 0.00D+00 RLast= 5.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.44865686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 -0.00000 0.00000 -0.00000 -0.00000 2.65432 R41 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 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 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.277208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590380 2 9 0 -3.561666 -1.047580 1.718909 3 9 0 -6.947796 -0.992664 -1.521986 4 8 0 -0.807760 0.398531 -1.194512 5 7 0 -2.257176 1.996785 0.867208 6 7 0 1.600884 -1.023178 0.196055 7 7 0 -2.030862 2.790812 -0.214899 8 7 0 -3.938698 3.410090 0.846413 9 7 0 8.794537 0.586764 -1.735846 10 6 0 -1.523914 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250644 12 6 0 -1.428439 0.829434 1.090159 13 6 0 -2.985915 -0.386744 -0.484977 14 6 0 -0.760109 -2.410685 -0.970283 15 6 0 0.517466 -1.308913 0.858053 16 6 0 -3.939335 -0.824391 0.434777 17 6 0 -3.439293 -0.162853 -1.786856 18 6 0 2.690351 -0.894904 1.029994 19 6 0 -5.271853 -1.035238 0.121276 20 6 0 -4.765943 -0.361744 -2.155280 21 6 0 -3.400448 2.371648 1.469806 22 6 0 2.418389 -1.093081 2.364939 23 6 0 -5.660448 -0.795983 -1.188872 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068677 3.618147 -0.172198 26 6 0 5.138366 -0.425950 1.262439 27 6 0 4.132252 -0.415499 -0.932906 28 6 0 6.369732 -0.127321 0.707192 29 6 0 5.359256 -0.116878 -1.500660 30 6 0 6.491204 0.029704 -0.683634 31 6 0 7.755723 0.335790 -1.260864 32 1 0 -1.480742 -1.969851 1.007714 33 1 0 -0.388571 1.150084 1.200263 34 1 0 -1.755645 0.368896 2.023099 35 1 0 -0.120341 -1.965568 -1.733715 36 1 0 -1.752280 -2.572952 -1.399089 37 1 0 -0.343099 -3.381670 -0.694412 38 1 0 -1.067926 1.334592 -1.263357 39 1 0 -2.718020 0.172074 -2.524617 40 1 0 -5.975990 -1.370745 0.872262 41 1 0 -5.105989 -0.185765 -3.169057 42 1 0 -3.784171 1.870321 2.347765 43 1 0 3.092612 -1.056656 3.208755 44 1 0 -3.189266 4.403717 -0.904955 45 1 0 5.064144 -0.542751 2.339075 46 1 0 3.254125 -0.529283 -1.559053 47 1 0 7.242928 -0.013636 1.340674 48 1 0 5.451403 0.004584 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899495 3.419832 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719663 3.123539 4.945225 7 N 5.805428 4.562481 6.340300 2.859830 1.361122 8 N 6.986771 4.557875 5.835085 4.799753 2.196674 9 N 9.349131 12.933761 15.822811 9.619386 11.441346 10 C 3.769768 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123598 6.378011 2.386894 3.823055 12 C 3.503002 2.910184 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115645 6.372019 2.818554 5.004336 15 C 1.755668 4.177163 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312957 17 C 6.203539 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291712 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340260 20 C 7.367366 4.114607 2.357881 4.143465 4.581703 21 C 5.764657 3.432079 5.731761 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030173 5.800981 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174381 6.776871 25 C 6.931853 5.058492 6.174874 4.064825 2.089907 26 C 4.687708 8.734148 12.415695 6.486354 7.792297 27 C 4.985254 8.162600 11.110698 5.013463 7.062884 28 C 6.062620 10.025125 13.530506 7.443749 8.885999 29 C 6.297770 9.529674 12.338192 6.196084 8.251328 30 C 6.763654 10.391966 13.503880 7.326111 9.099927 31 C 8.182347 11.784569 14.765718 8.563970 10.370426 32 H 2.792845 2.384665 6.102701 3.303322 4.044354 33 H 3.169609 3.894516 7.417913 2.544700 2.078344 34 H 3.160726 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960447 6.899674 2.520366 5.199144 36 H 4.846319 3.914403 5.431924 3.124688 5.125770 37 H 3.964989 4.650943 7.072075 3.841345 5.918626 38 H 5.097641 4.559320 6.328971 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878972 40 H 6.954291 2.578799 2.611470 5.840590 5.016958 41 H 8.319805 5.198064 2.599265 4.766026 5.400990 42 H 5.638279 2.993179 5.760223 4.855194 2.130670 43 H 2.443859 6.819028 11.099270 6.059639 6.589885 44 H 7.884371 6.061352 6.605165 4.668718 3.130922 45 H 4.404922 8.662798 12.625249 6.917478 7.887799 46 H 4.928049 7.580810 10.212506 4.182420 6.530100 47 H 6.755821 10.860541 14.509650 8.450481 9.722034 48 H 7.127429 10.038853 12.483713 6.421648 8.674019 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124871 2.269301 0.000000 9 N 7.620551 11.151698 13.295657 0.000000 10 C 3.259665 2.981939 4.402420 10.472069 0.000000 11 C 2.489918 4.477496 5.836146 10.058355 1.558265 12 C 3.661747 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134772 11.886607 1.529507 14 C 2.976543 5.407494 6.876426 10.043010 2.541865 15 C 1.301415 4.944993 6.490495 8.878728 2.539524 16 C 5.548921 4.139328 4.254441 12.994400 2.566520 17 C 5.484111 3.630270 4.466478 12.256880 2.548566 18 C 1.377986 6.117525 7.906387 6.863403 4.428453 19 C 6.873154 5.025505 4.697241 14.280866 3.858740 20 C 6.819293 4.602646 4.890932 13.600081 3.841631 21 C 6.177426 2.211266 1.325404 12.734978 3.512925 22 C 2.318892 6.444845 7.937066 7.764894 4.747995 23 C 7.395713 5.194960 4.979744 14.531268 4.325160 24 C 2.452716 6.938485 8.890801 5.399653 5.567641 25 C 6.594112 1.327918 1.355652 12.343830 4.069051 26 C 3.742677 7.995493 9.863131 4.835585 6.807083 27 C 2.837544 6.984264 9.107214 4.835922 5.722697 28 C 4.879112 8.940679 10.899375 3.515399 7.935415 29 C 4.222036 8.044979 10.217641 3.514481 7.023156 30 C 5.079138 8.970453 11.070271 2.592838 8.037840 31 C 6.469270 10.143886 12.274013 1.169500 9.363645 32 H 3.324364 4.945840 5.917037 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657512 2.161856 34 H 4.067216 3.309088 3.924177 11.201941 2.202354 35 H 2.752222 5.346030 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754220 11.015105 2.759811 37 H 3.183471 6.417010 7.837759 10.016459 3.494632 38 H 3.848572 2.036440 4.123124 9.902053 1.933723 39 H 5.242481 3.558760 4.831008 11.546995 2.716234 40 H 7.614925 5.836482 5.196885 15.126220 4.719977 41 H 7.550324 5.200333 5.515137 13.995554 4.713481 42 H 6.480818 3.238618 2.156113 13.287110 3.897774 43 H 3.361953 7.264599 8.658625 7.724108 5.755685 44 H 7.321813 2.102270 2.148542 12.604406 4.910120 45 H 4.100916 8.244667 9.945057 5.638848 7.038266 46 H 2.461208 6.384424 8.546439 5.654465 5.008890 47 H 5.844826 9.812641 11.704484 3.497563 8.886339 48 H 4.853919 8.325657 10.558233 3.495619 7.400952 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900508 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820733 4.502998 17 C 3.561827 3.647655 1.396627 3.591318 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455956 4.380362 2.452265 4.841404 5.842427 20 C 4.741512 4.805280 2.441113 4.652857 6.155624 21 C 4.798672 2.532069 3.406133 5.982987 5.410251 22 C 3.907405 4.485445 6.150402 4.791935 2.435323 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598224 3.472873 4.017939 6.504864 6.180434 26 C 6.160034 6.687944 8.310171 6.611825 4.721850 27 C 5.227209 6.046812 7.132305 5.283689 4.131877 28 C 7.355721 7.865972 9.434866 7.672178 5.972264 29 C 6.590918 7.326708 8.411083 6.556637 5.516104 30 C 7.549432 8.155161 9.488344 7.656318 6.313022 31 C 8.920861 9.493146 10.793833 8.952483 7.719276 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642855 34 H 2.733483 1.090659 2.893960 4.204462 3.056045 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741921 39 H 3.744261 3.893809 2.131707 3.594442 4.909597 40 H 5.172945 5.056530 3.427959 5.628664 6.493766 41 H 5.621731 5.718036 3.426279 5.354583 7.007305 42 H 4.941453 2.866093 3.708906 6.203339 5.552554 43 H 4.942701 5.337198 7.144293 5.843048 3.495827 44 H 6.458174 4.456062 4.813133 7.234719 7.034359 45 H 6.337517 6.752504 8.532471 6.954348 4.842800 46 H 4.582425 5.548950 6.333408 4.472181 3.733568 47 H 8.292700 8.715855 10.397184 8.668043 6.866040 48 H 7.061069 7.838665 8.701087 6.854994 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402403 4.126869 6.925433 4.114312 4.741018 22 C 6.649690 7.239832 1.376705 8.011067 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567560 4.128006 7.414803 5.156948 4.759502 26 C 9.124057 9.107340 2.503343 10.490288 10.477607 27 C 8.196845 7.623736 2.482315 9.483279 8.981924 28 C 10.336197 10.121191 3.772430 11.691626 11.500085 29 C 9.524194 8.803322 3.759334 10.793264 10.149293 30 C 10.525039 9.993445 4.270586 11.838560 11.359680 31 C 11.874156 11.218453 5.693912 13.172235 12.572933 32 H 2.772186 3.861448 4.307438 4.003973 4.835606 33 H 4.134300 4.466943 3.700099 5.457682 5.718974 34 H 2.952152 4.199188 4.727614 4.237009 5.201401 35 H 4.537549 3.777306 4.084654 5.553790 4.932705 36 H 3.347198 2.967314 5.334159 4.130795 3.813585 37 H 4.554959 4.597894 4.284787 5.519394 5.551183 38 H 3.973645 2.853029 4.935054 5.020589 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308333 4.620371 7.162571 3.951294 5.120879 43 H 7.562881 8.271686 2.221480 8.916124 9.540055 44 H 5.448908 4.657663 8.147964 5.913760 5.172895 45 H 9.206970 9.459179 2.733605 10.582722 10.810300 46 H 7.470496 6.707310 2.674824 8.704700 8.043945 47 H 11.248154 11.131646 4.647485 12.615481 12.512228 48 H 9.896000 8.927116 4.628948 11.105782 10.232515 21 22 23 24 25 21 C 0.000000 22 C 6.831140 0.000000 23 C 4.712754 8.830937 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218759 8.242294 0.000000 26 C 8.987819 3.009791 11.079721 1.404608 9.261126 27 C 8.383483 3.777860 9.803431 1.404076 8.288689 28 C 10.113498 4.392485 12.197024 2.426404 10.192420 29 C 9.578561 4.954243 11.045011 2.426765 9.313715 30 C 10.390706 5.209824 12.190146 2.806816 10.223982 31 C 11.664537 6.608725 13.464016 4.230154 11.363393 32 H 4.769425 4.220665 4.865480 5.680619 5.927854 33 H 3.261329 3.777206 6.106375 4.773155 3.893321 34 H 2.650004 4.435853 5.188563 6.038413 4.135338 35 H 6.311346 4.899526 5.688371 4.867000 6.504529 36 H 5.949460 5.809682 4.298324 6.363784 6.447315 37 H 6.865267 4.714137 5.933335 5.295419 7.529869 38 H 3.739830 5.586817 5.063216 5.681226 3.226183 39 H 4.610775 7.203546 3.373311 7.386086 4.187154 40 H 4.582137 8.530580 2.162912 10.014827 5.867914 41 H 5.564915 9.384275 2.144977 9.807313 5.253717 42 H 1.081380 6.874140 4.810134 8.374907 3.149133 43 H 7.545663 1.080707 9.799139 2.937994 8.440741 44 H 3.132634 8.506044 5.764046 8.849788 1.081015 45 H 8.994368 2.702508 11.292803 2.164357 9.474299 46 H 7.865922 4.051424 8.926241 2.148217 7.687807 47 H 10.908148 5.048811 13.172235 3.409708 11.036659 48 H 10.015849 5.899597 11.226530 3.410439 9.561495 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450605 1.423338 32 H 6.801551 6.139032 8.069397 7.517381 8.391114 33 H 5.747589 5.238254 6.895618 6.475932 7.220500 34 H 6.981245 6.634801 8.246187 7.954538 8.686310 35 H 6.245107 4.596582 7.173440 5.787742 6.985436 36 H 7.692486 6.284875 8.739829 7.524398 8.674141 37 H 6.527787 5.374367 7.590612 6.620103 7.638409 38 H 6.928002 5.496715 7.831923 6.593311 7.692805 39 H 8.741980 7.057267 9.649946 8.147047 9.392512 40 H 11.161263 10.312502 12.409279 11.648637 12.641717 41 H 11.164348 9.507800 12.112841 10.597625 11.862489 42 H 9.276985 8.868908 10.477776 10.117390 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867762 8.765287 10.700643 9.688543 10.625086 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145998 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311179 0.000000 34 H 10.062387 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879999 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312315 4.500840 4.652593 3.455860 40 H 14.000801 4.537018 6.138519 4.707663 6.436890 41 H 13.012950 5.811265 6.567304 6.204107 5.484942 42 H 12.187950 4.674232 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190720 5.964662 44 H 11.681930 6.870206 4.781418 5.187345 7.118492 45 H 4.579955 6.829690 5.821915 6.887704 6.744695 46 H 4.593653 5.575167 4.868607 6.223852 3.671573 47 H 2.674520 8.946511 7.720994 9.032517 8.214599 48 H 2.673212 8.049072 7.047603 8.556583 5.969363 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969340 4.805435 0.000000 39 H 3.120037 4.649623 2.380133 0.000000 40 H 4.944094 6.182859 5.997401 4.953125 0.000000 41 H 4.480939 6.246824 4.716899 2.499150 4.300388 42 H 6.157123 6.977050 4.550296 5.268854 4.181590 43 H 6.855972 5.696008 6.559568 8.254984 9.370026 44 H 7.140238 8.291999 3.748075 4.555457 6.653476 45 H 8.034875 6.819075 7.355557 9.204811 11.167886 46 H 5.409830 4.671589 4.716099 6.090216 9.581982 47 H 9.745263 8.545937 8.813001 10.686227 13.296652 48 H 7.740741 6.969857 6.781630 8.171294 12.014958 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423627 7.523207 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571455 9.171460 2.215261 10.154312 0.000000 46 H 8.520659 8.399937 4.799604 8.141230 4.297877 47 H 13.147740 11.232116 4.669340 11.549308 2.454356 48 H 10.575816 10.630552 6.335601 9.838799 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935700 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8680343669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004123 -0.000001965 2 9 -0.000000177 -0.000003024 -0.000001975 3 9 0.000000279 0.000001950 -0.000002381 4 8 0.000000149 0.000001798 0.000000689 5 7 -0.000000198 -0.000001622 0.000003085 6 7 -0.000000003 -0.000000249 -0.000001247 7 7 -0.000000167 0.000000242 0.000004278 8 7 -0.000000261 -0.000001635 0.000005022 9 7 0.000000109 0.000003278 0.000002397 10 6 0.000000019 0.000000061 -0.000000292 11 6 0.000000032 -0.000000510 -0.000002348 12 6 -0.000000215 -0.000001878 0.000001293 13 6 0.000000072 0.000000547 -0.000000863 14 6 0.000000275 0.000001463 -0.000003787 15 6 0.000000074 -0.000001323 -0.000001885 16 6 -0.000000030 -0.000000971 -0.000001709 17 6 0.000000242 0.000002596 -0.000000578 18 6 -0.000000296 -0.000001537 -0.000000879 19 6 0.000000046 -0.000000566 -0.000002207 20 6 0.000000337 0.000003103 -0.000001065 21 6 -0.000000480 -0.000002540 0.000003462 22 6 -0.000000286 -0.000003655 -0.000001158 23 6 0.000000188 0.000001494 -0.000001902 24 6 -0.000000066 -0.000000512 -0.000000172 25 6 -0.000000287 0.000000043 0.000005571 26 6 0.000000060 -0.000001673 0.000000286 27 6 0.000000213 0.000001755 -0.000000118 28 6 -0.000000036 -0.000000715 0.000000588 29 6 0.000000461 0.000002745 0.000000909 30 6 0.000000080 0.000001470 0.000001152 31 6 -0.000000048 0.000002449 0.000001894 32 1 -0.000000038 -0.000001745 -0.000003158 33 1 -0.000000231 -0.000001970 0.000001960 34 1 -0.000000326 -0.000003379 0.000000538 35 1 0.000000364 0.000002732 -0.000002970 36 1 0.000000355 0.000002089 -0.000004170 37 1 0.000000306 0.000001057 -0.000005261 38 1 0.000000075 0.000001927 0.000002168 39 1 0.000000338 0.000003821 0.000000080 40 1 -0.000000045 -0.000001810 -0.000002847 41 1 0.000000446 0.000004695 -0.000000840 42 1 -0.000000463 -0.000004022 0.000002650 43 1 -0.000000371 -0.000004951 -0.000001050 44 1 -0.000000155 0.000001178 0.000006774 45 1 -0.000000333 -0.000003454 0.000000075 46 1 0.000000208 0.000002663 -0.000000201 47 1 -0.000000255 -0.000001714 0.000001162 48 1 0.000000326 0.000004422 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006774 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000040 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.59D-11 DEPred=-1.28D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.50044119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R35 2.04611 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D84 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 0.00000 0.00000 0.00412 D86 3.13269 -0.00000 0.00000 0.00000 0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13382 0.00000 0.00000 0.00001 0.00001 3.13383 D90 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00817 D91 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D92 3.12884 0.00000 0.00000 0.00001 0.00001 3.12886 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.148310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455629 2.590382 2 9 0 -3.561666 -1.047584 1.718909 3 9 0 -6.947796 -0.992667 -1.521986 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938695 3.410094 0.846406 9 7 0 8.794534 0.586767 -1.735847 10 6 0 -1.523915 -0.145690 -0.105718 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428440 0.829435 1.090159 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410688 -0.970278 15 6 0 0.517466 -1.308912 0.858056 16 6 0 -3.939334 -0.824393 0.434777 17 6 0 -3.439293 -0.162854 -1.786855 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271853 -1.035242 0.121276 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469801 22 6 0 2.418390 -1.093079 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172205 26 6 0 5.138369 -0.425965 1.262437 27 6 0 4.132249 -0.415484 -0.932904 28 6 0 6.369735 -0.127335 0.707190 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260865 32 1 0 -1.480742 -1.969850 1.007718 33 1 0 -0.388573 1.150084 1.200263 34 1 0 -1.755649 0.368898 2.023099 35 1 0 -0.120342 -1.965571 -1.733711 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067925 1.334590 -1.263358 39 1 0 -2.718020 0.172073 -2.524616 40 1 0 -5.975990 -1.370749 0.872262 41 1 0 -5.105990 -0.185766 -3.169056 42 1 0 -3.784172 1.870329 2.347761 43 1 0 3.092613 -1.056653 3.208756 44 1 0 -3.189261 4.403717 -0.904963 45 1 0 5.064151 -0.542780 2.339072 46 1 0 3.254119 -0.529256 -1.559049 47 1 0 7.242934 -0.013662 1.340670 48 1 0 5.451396 0.004613 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429636 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497561 4.261838 6.304181 0.000000 5 N 4.899498 3.419838 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719662 3.123538 4.945224 7 N 5.805429 4.562486 6.340302 2.859829 1.361122 8 N 6.986774 4.557884 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822809 9.619383 11.441343 10 C 3.769769 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910186 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115641 6.372019 2.818554 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291711 9.970759 4.342600 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340263 20 C 7.367368 4.114607 2.357881 4.143465 4.581701 21 C 5.764661 3.432087 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030173 5.800983 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931854 5.058499 6.174877 4.064824 2.089907 26 C 4.687709 8.734151 12.415697 6.486358 7.792306 27 C 4.985254 8.162597 11.110695 5.013456 7.062874 28 C 6.062620 10.025127 13.530508 7.443752 8.886006 29 C 6.297770 9.529671 12.338189 6.196078 8.251318 30 C 6.763654 10.391965 13.503879 7.326109 9.099925 31 C 8.182347 11.784567 14.765716 8.563967 10.370423 32 H 2.792845 2.384662 6.102701 3.303322 4.044354 33 H 3.169609 3.894517 7.417913 2.544701 2.078344 34 H 3.160730 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960444 6.899674 2.520366 5.199144 36 H 4.846319 3.914399 5.431924 3.124689 5.125770 37 H 3.964988 4.650939 7.072076 3.841345 5.918626 38 H 5.097641 4.559322 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878969 40 H 6.954292 2.578799 2.611470 5.840590 5.016961 41 H 8.319807 5.198064 2.599265 4.766026 5.400988 42 H 5.638284 2.993188 5.760225 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059639 6.589886 44 H 7.884372 6.061359 6.605169 4.668717 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887815 46 H 4.928049 7.580805 10.212501 4.182407 6.530082 47 H 6.755821 10.860545 14.509653 8.450486 9.722045 48 H 7.127429 10.038848 12.483708 6.421638 8.674003 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295651 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328955 4.134775 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254447 12.994399 2.566520 17 C 5.484111 3.630269 4.466478 12.256878 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025509 4.697248 14.280864 3.858740 20 C 6.819293 4.602646 4.890933 13.600079 3.841631 21 C 6.177427 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444845 7.937068 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531266 4.325160 24 C 2.452716 6.938484 8.890800 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343823 4.069052 26 C 3.742678 7.995501 9.863140 4.835585 6.807087 27 C 2.837544 6.984251 9.107202 4.835921 5.722692 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044966 10.217629 3.514480 7.023152 30 C 5.079138 8.970449 11.070267 2.592837 8.037839 31 C 6.469269 10.143880 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067218 3.309088 3.924178 11.201942 2.202354 35 H 2.752222 5.346029 7.080579 9.273049 2.816442 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558756 4.831005 11.546993 2.716234 40 H 7.614924 5.836486 5.196894 15.126218 4.719977 41 H 7.550324 5.200331 5.515136 13.995551 4.713482 42 H 6.480820 3.238618 2.156113 13.287108 3.897776 43 H 3.361954 7.264599 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244683 9.945074 5.638848 7.038273 46 H 2.461208 6.384401 8.546418 5.654465 5.008882 47 H 5.844826 9.812651 11.704496 3.497562 8.886343 48 H 4.853919 8.325637 10.558213 3.495618 7.400945 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820731 4.502998 17 C 3.561829 3.647653 1.396627 3.591320 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841402 5.842427 20 C 4.741513 4.805279 2.441113 4.652859 6.155625 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641999 7.050093 5.295493 3.580042 25 C 5.598225 3.472874 4.017941 6.504864 6.180434 26 C 6.160035 6.687952 8.310174 6.611822 4.721850 27 C 5.227209 6.046806 7.132301 5.283692 4.131877 28 C 7.355722 7.865978 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556639 5.516104 30 C 7.549432 8.155161 9.488343 7.656318 6.313021 31 C 8.920860 9.493145 10.793832 8.952483 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893807 2.131707 3.594445 4.909598 40 H 5.172944 5.056530 3.427959 5.628662 6.493766 41 H 5.621732 5.718034 3.426279 5.354585 7.007306 42 H 4.941456 2.866094 3.708908 6.203341 5.552556 43 H 4.942701 5.337200 7.144294 5.843048 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752518 8.532477 6.954343 4.842800 46 H 4.582425 5.548937 6.333401 4.472187 3.733568 47 H 8.292700 8.715864 10.397188 8.668039 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402408 4.126868 6.925434 4.114317 4.741018 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463873 9.287801 9.147638 25 C 4.567565 4.128006 7.414802 5.156953 4.759502 26 C 9.124060 9.107343 2.503343 10.490291 10.477610 27 C 8.196842 7.623733 2.482315 9.483276 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524191 8.803319 3.759334 10.793261 10.149289 30 C 10.525038 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218451 5.693911 13.172233 12.572931 32 H 2.772185 3.861450 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199186 4.727617 4.237007 5.201399 35 H 4.537547 3.777307 4.084654 5.553788 4.932706 36 H 3.347196 2.967316 5.334159 4.130793 3.813587 37 H 4.554957 4.597896 4.284786 5.519392 5.551185 38 H 3.973646 2.853029 4.935053 5.020590 4.165143 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308339 4.620370 7.162573 3.951300 5.120879 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448913 4.657663 8.147962 5.913766 5.172896 45 H 9.206975 9.459185 2.733605 10.582727 10.810306 46 H 7.470490 6.707302 2.674824 8.704695 8.043938 47 H 11.248157 11.131650 4.647485 12.615484 12.512231 48 H 9.895995 8.927109 4.628948 11.105777 10.232509 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029088 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242293 0.000000 26 C 8.987828 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803428 1.404076 8.288675 28 C 10.113505 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045008 2.426765 9.313701 30 C 10.390704 5.209824 12.190145 2.806816 10.223977 31 C 11.664534 6.608725 13.464014 4.230153 11.363387 32 H 4.769427 4.220665 4.865481 5.680619 5.927856 33 H 3.261329 3.777207 6.106375 4.773156 3.893322 34 H 2.650004 4.435858 5.188561 6.038416 4.135338 35 H 6.311346 4.899525 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295418 7.529870 38 H 3.739829 5.586817 5.063217 5.681225 3.226182 39 H 4.610773 7.203547 3.373312 7.386086 4.187150 40 H 4.582144 8.530580 2.162913 10.014827 5.867921 41 H 5.564913 9.384276 2.144977 9.807313 5.253716 42 H 1.081380 6.874144 4.810136 8.374909 3.149133 43 H 7.545666 1.080707 9.799140 2.937994 8.440742 44 H 3.132634 8.506044 5.764051 8.849785 1.081015 45 H 8.994385 2.702508 11.292808 2.164357 9.474316 46 H 7.865904 4.051424 8.926235 2.148217 7.687783 47 H 10.908160 5.048811 13.172238 3.409707 11.036670 48 H 10.015834 5.899597 11.226525 3.410439 9.561473 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238247 6.895625 6.475926 7.220500 34 H 6.981254 6.634798 8.246195 7.954536 8.686312 35 H 6.245105 4.596584 7.173437 5.787744 6.985435 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527781 5.374373 7.590607 6.620108 7.638409 38 H 6.928007 5.496705 7.831926 6.593301 7.692802 39 H 8.741984 7.057263 9.649949 8.147042 9.392511 40 H 11.161265 10.312499 12.409281 11.648634 12.641716 41 H 11.164351 9.507797 12.112843 10.597622 11.862488 42 H 9.276995 8.868901 10.477784 10.117384 10.870169 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765271 10.700648 9.688527 10.625080 45 H 1.085493 3.404478 2.130770 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546914 3.311178 0.000000 34 H 10.062389 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943942 2.496030 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550977 4.312317 4.500840 4.652592 3.455863 40 H 14.000799 4.537017 6.138519 4.707661 6.436888 41 H 13.012948 5.811267 6.567303 6.204104 5.484944 42 H 12.187949 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585017 5.190725 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821930 6.887718 6.744691 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721004 9.032527 8.214596 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120041 4.649626 2.380132 0.000000 40 H 4.944091 6.182856 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550296 5.268852 4.181597 43 H 6.855972 5.696007 6.559567 8.254985 9.370027 44 H 7.140240 8.291999 3.748073 4.555453 6.653484 45 H 8.034871 6.819065 7.355567 9.204817 11.167890 46 H 5.409836 4.671601 4.716080 6.090207 9.581977 47 H 9.745260 8.545930 8.813008 10.686231 13.296655 48 H 7.740746 6.969866 6.781615 8.171286 12.014953 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423628 7.523211 0.000000 44 H 5.464734 4.165596 9.284410 0.000000 45 H 11.571460 9.171476 2.215260 10.154329 0.000000 46 H 8.520653 8.399923 4.799604 8.141203 4.297877 47 H 13.147743 11.232128 4.669340 11.549320 2.454356 48 H 10.575810 10.630539 6.335601 9.838774 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678962583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1460 486. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000004112 -0.000001973 2 9 -0.000000185 -0.000003001 -0.000001945 3 9 0.000000265 0.000001946 -0.000002384 4 8 0.000000141 0.000001812 0.000000720 5 7 -0.000000138 -0.000001626 0.000002983 6 7 0.000000052 -0.000000230 -0.000001252 7 7 -0.000000189 0.000000241 0.000004305 8 7 -0.000000278 -0.000001614 0.000004934 9 7 0.000000009 0.000003274 0.000002441 10 6 -0.000000005 0.000000034 -0.000000284 11 6 -0.000000024 -0.000000476 -0.000002380 12 6 -0.000000213 -0.000001892 0.000001285 13 6 0.000000107 0.000000568 -0.000000882 14 6 0.000000291 0.000001466 -0.000003776 15 6 0.000000084 -0.000001357 -0.000001878 16 6 -0.000000021 -0.000000978 -0.000001716 17 6 0.000000244 0.000002600 -0.000000566 18 6 -0.000000376 -0.000001558 -0.000000886 19 6 0.000000009 -0.000000573 -0.000002221 20 6 0.000000333 0.000003099 -0.000001058 21 6 -0.000000473 -0.000002493 0.000003535 22 6 -0.000000290 -0.000003666 -0.000001129 23 6 0.000000222 0.000001509 -0.000001894 24 6 -0.000000120 -0.000000511 -0.000000186 25 6 -0.000000287 0.000000002 0.000005637 26 6 0.000000134 -0.000001687 0.000000381 27 6 0.000000170 0.000001768 -0.000000157 28 6 -0.000000028 -0.000000712 0.000000534 29 6 0.000000463 0.000002761 0.000000897 30 6 -0.000000031 0.000001454 0.000001240 31 6 0.000000274 0.000002486 0.000001749 32 1 -0.000000031 -0.000001744 -0.000003157 33 1 -0.000000235 -0.000001956 0.000001966 34 1 -0.000000330 -0.000003391 0.000000538 35 1 0.000000363 0.000002730 -0.000002971 36 1 0.000000345 0.000002090 -0.000004172 37 1 0.000000310 0.000001050 -0.000005260 38 1 0.000000075 0.000001928 0.000002163 39 1 0.000000327 0.000003814 0.000000073 40 1 -0.000000045 -0.000001810 -0.000002850 41 1 0.000000450 0.000004694 -0.000000831 42 1 -0.000000468 -0.000004074 0.000002663 43 1 -0.000000387 -0.000004950 -0.000001062 44 1 -0.000000153 0.000001184 0.000006767 45 1 -0.000000351 -0.000003440 0.000000071 46 1 0.000000191 0.000002643 -0.000000186 47 1 -0.000000263 -0.000001711 0.000001192 48 1 0.000000310 0.000004409 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000040 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -5.41D-11 DEPred=-1.15D-12 R= 4.71D+01 Trust test= 4.71D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-9.30633533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 -0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 0.00000 0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A15 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92991 -0.00000 0.00000 -0.00000 -0.00000 1.92991 A19 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 -0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 -0.00000 0.00000 -0.00000 -0.00000 2.19988 A48 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A49 2.11278 0.00000 0.00000 0.00000 0.00000 2.11278 A50 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 -0.00000 -0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 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-3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.376291D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455628 2.590383 2 9 0 -3.561668 -1.047582 1.718909 3 9 0 -6.947794 -0.992665 -1.521990 4 8 0 -0.807759 0.398529 -1.194510 5 7 0 -2.257177 1.996786 0.867206 6 7 0 1.600883 -1.023178 0.196058 7 7 0 -2.030861 2.790812 -0.214901 8 7 0 -3.938697 3.410092 0.846407 9 7 0 8.794534 0.586766 -1.735850 10 6 0 -1.523914 -0.145690 -0.105717 11 6 0 -0.842178 -1.500839 0.250647 12 6 0 -1.428441 0.829434 1.090161 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410687 -0.970278 15 6 0 0.517466 -1.308913 0.858056 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439291 -0.162854 -1.786856 18 6 0 2.690351 -0.894904 1.029996 19 6 0 -5.271854 -1.035240 0.121274 20 6 0 -4.765941 -0.361745 -2.155281 21 6 0 -3.400449 2.371650 1.469803 22 6 0 2.418390 -1.093079 2.364942 23 6 0 -5.660447 -0.795984 -1.188874 24 6 0 3.998591 -0.576511 0.455489 25 6 0 -3.068675 3.618147 -0.172202 26 6 0 5.138369 -0.425961 1.262437 27 6 0 4.132249 -0.415489 -0.932905 28 6 0 6.369735 -0.127331 0.707189 29 6 0 5.359252 -0.116866 -1.500659 30 6 0 6.491202 0.029705 -0.683636 31 6 0 7.755720 0.335791 -1.260867 32 1 0 -1.480742 -1.969850 1.007719 33 1 0 -0.388573 1.150084 1.200266 34 1 0 -1.755649 0.368897 2.023100 35 1 0 -0.120342 -1.965570 -1.733711 36 1 0 -1.752280 -2.572955 -1.399083 37 1 0 -0.343099 -3.381672 -0.694405 38 1 0 -1.067924 1.334591 -1.263356 39 1 0 -2.718017 0.172073 -2.524616 40 1 0 -5.975991 -1.370747 0.872259 41 1 0 -5.105986 -0.185765 -3.169059 42 1 0 -3.784174 1.870325 2.347762 43 1 0 3.092613 -1.056652 3.208756 44 1 0 -3.189262 4.403717 -0.904960 45 1 0 5.064150 -0.542772 2.339072 46 1 0 3.254119 -0.529264 -1.559050 47 1 0 7.242933 -0.013655 1.340669 48 1 0 5.451396 0.004604 -2.574817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261838 6.304181 0.000000 5 N 4.899497 3.419835 6.053673 2.984277 0.000000 6 N 2.573561 5.382528 8.719662 3.123537 4.945225 7 N 5.805428 4.562484 6.340300 2.859830 1.361122 8 N 6.986773 4.557879 5.835086 4.799753 2.196674 9 N 9.349131 12.933761 15.822807 9.619382 11.441344 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503003 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988463 4.115643 6.372018 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980706 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755175 3.620150 18 C 2.543036 6.291713 9.970759 4.342599 5.732923 19 C 6.533214 2.340368 2.347532 4.869817 4.340261 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432083 5.731762 4.208778 1.345629 22 C 1.710343 6.015025 10.141190 5.030171 5.800983 23 C 7.481187 3.594910 1.344215 4.997547 4.858938 24 C 3.975541 7.679561 11.131350 5.174378 6.776872 25 C 6.931853 5.058495 6.174875 4.064824 2.089907 26 C 4.687709 8.734153 12.415697 6.486356 7.792305 27 C 4.985254 8.162599 11.110694 5.013456 7.062877 28 C 6.062621 10.025129 13.530507 7.443749 8.886005 29 C 6.297771 9.529674 12.338188 6.196078 8.251322 30 C 6.763655 10.391967 13.503878 7.326108 9.099926 31 C 8.182347 11.784569 14.765714 8.563966 10.370425 32 H 2.792845 2.384665 6.102703 3.303322 4.044354 33 H 3.169608 3.894517 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432720 3.354458 2.058554 35 H 4.442599 4.960445 6.899672 2.520366 5.199144 36 H 4.846319 3.914399 5.431923 3.124690 5.125770 37 H 3.964989 4.650941 7.072075 3.841345 5.918626 38 H 5.097640 4.559321 6.328972 0.973980 2.528264 39 H 6.397222 4.495198 4.500321 2.338708 3.878970 40 H 6.954295 2.578799 2.611470 5.840590 5.016959 41 H 8.319807 5.198065 2.599265 4.766026 5.400989 42 H 5.638283 2.993183 5.760224 4.855195 2.130671 43 H 2.443860 6.819032 11.099272 6.059637 6.589886 44 H 7.884371 6.061356 6.605166 4.668718 3.130922 45 H 4.404923 8.662805 12.625253 6.917482 7.887812 46 H 4.928049 7.580807 10.212500 4.182409 6.530087 47 H 6.755822 10.860547 14.509652 8.450483 9.722043 48 H 7.127429 10.038850 12.483706 6.421639 8.674008 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124871 2.269300 0.000000 9 N 7.620550 11.151693 13.295653 0.000000 10 C 3.259665 2.981939 4.402420 10.472067 0.000000 11 C 2.489918 4.477496 5.836146 10.058354 1.558265 12 C 3.661748 2.431686 3.608406 10.609167 1.545997 13 C 4.680553 3.328954 4.134773 11.886605 1.529507 14 C 2.976543 5.407494 6.876426 10.043009 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548921 4.139330 4.254444 12.994399 2.566520 17 C 5.484110 3.630269 4.466477 12.256875 2.548566 18 C 1.377986 6.117525 7.906388 6.863403 4.428453 19 C 6.873154 5.025507 4.697243 14.280863 3.858740 20 C 6.819291 4.602646 4.890932 13.600076 3.841631 21 C 6.177428 2.211266 1.325404 12.734976 3.512926 22 C 2.318892 6.444845 7.937068 7.764894 4.747996 23 C 7.395713 5.194961 4.979746 14.531264 4.325160 24 C 2.452716 6.938484 8.890802 5.399652 5.567640 25 C 6.594111 1.327918 1.355651 12.343824 4.069052 26 C 3.742678 7.995500 9.863139 4.835584 6.807086 27 C 2.837544 6.984255 9.107205 4.835921 5.722693 28 C 4.879112 8.940683 10.899381 3.515398 7.935417 29 C 4.222036 8.044970 10.217633 3.514480 7.023153 30 C 5.079138 8.970450 11.070269 2.592837 8.037839 31 C 6.469269 10.143882 12.274010 1.169500 9.363643 32 H 3.324364 4.945840 5.917038 10.938224 2.137560 33 H 3.112786 2.718785 4.223296 9.657513 2.161856 34 H 4.067219 3.309088 3.924178 11.201943 2.202354 35 H 2.752222 5.346030 7.080578 9.273049 2.816441 36 H 4.023678 5.499989 6.754220 11.015104 2.759811 37 H 3.183470 6.417010 7.837760 10.016458 3.494632 38 H 3.848570 2.036439 4.123123 9.902048 1.933723 39 H 5.242480 3.558758 4.831007 11.546989 2.716234 40 H 7.614925 5.836483 5.196889 15.126219 4.719978 41 H 7.550322 5.200332 5.515135 13.995547 4.713481 42 H 6.480820 3.238618 2.156113 13.287110 3.897775 43 H 3.361954 7.264599 8.658627 7.724108 5.755685 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100917 8.244679 9.945071 5.638848 7.038271 46 H 2.461208 6.384407 8.546424 5.654465 5.008883 47 H 5.844826 9.812649 11.704494 3.497562 8.886342 48 H 4.853919 8.325643 10.558219 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077216 1.395167 3.820731 4.502999 17 C 3.561828 3.647654 1.396627 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455956 4.380362 2.452265 4.841402 5.842428 20 C 4.741512 4.805279 2.441113 4.652857 6.155625 21 C 4.798673 2.532069 3.406134 5.982987 5.410253 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164141 6.528371 24 C 4.932483 5.641999 7.050092 5.295493 3.580042 25 C 5.598225 3.472874 4.017940 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721851 27 C 5.227209 6.046809 7.132301 5.283691 4.131877 28 C 7.355722 7.865978 9.434868 7.672176 5.972265 29 C 6.590918 7.326705 8.411080 6.556638 5.516105 30 C 7.549432 8.155162 9.488343 7.656318 6.313021 31 C 8.920860 9.493146 10.793831 8.952483 7.719275 32 H 1.095852 2.800987 2.645734 2.150842 2.109993 33 H 2.852180 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056047 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228174 2.671508 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741919 39 H 3.744261 3.893808 2.131707 3.594443 4.909597 40 H 5.172945 5.056530 3.427959 5.628662 6.493767 41 H 5.621732 5.718035 3.426279 5.354583 7.007306 42 H 4.941455 2.866094 3.708907 6.203339 5.552556 43 H 4.942701 5.337199 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813134 7.234718 7.034358 45 H 6.337518 6.752516 8.532476 6.954345 4.842801 46 H 4.582425 5.548941 6.333401 4.472185 3.733568 47 H 8.292701 8.715863 10.397187 8.668040 6.866040 48 H 7.061069 7.838658 8.701081 6.854997 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785504 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402405 4.126869 6.925435 4.114314 4.741018 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463873 9.287802 9.147636 25 C 4.567562 4.128006 7.414803 5.156950 4.759501 26 C 9.124061 9.107341 2.503344 10.490291 10.477608 27 C 8.196842 7.623731 2.482315 9.483276 8.981919 28 C 10.336200 10.121191 3.772431 11.691628 11.500085 29 C 9.524192 8.803317 3.759334 10.793261 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359676 31 C 11.874155 11.218449 5.693912 13.172233 12.572928 32 H 2.772187 3.861450 4.307438 4.003974 4.835608 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727618 4.237008 5.201400 35 H 4.537547 3.777305 4.084654 5.553787 4.932703 36 H 3.347196 2.967315 5.334159 4.130793 3.813585 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935052 5.020590 4.165143 39 H 3.352993 1.084759 6.559280 3.870454 2.148339 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883570 3.402265 1.083672 42 H 3.308336 4.620370 7.162574 3.951296 5.120878 43 H 7.562884 8.271686 2.221480 8.916126 9.540056 44 H 5.448910 4.657662 8.147962 5.913763 5.172895 45 H 9.206976 9.459183 2.733606 10.582728 10.810304 46 H 7.470491 6.707302 2.674824 8.704695 8.043937 47 H 11.248157 11.131647 4.647485 12.615484 12.512229 48 H 9.895995 8.927107 4.628948 11.105776 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712755 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664244 5.218760 8.242293 0.000000 26 C 8.987828 3.009792 11.079723 1.404609 9.261133 27 C 8.383477 3.777861 9.803427 1.404076 8.288679 28 C 10.113505 4.392486 12.197025 2.426405 10.192425 29 C 9.578556 4.954244 11.045007 2.426765 9.313705 30 C 10.390706 5.209824 12.190144 2.806816 10.223979 31 C 11.664536 6.608725 13.464013 4.230153 11.363388 32 H 4.769426 4.220665 4.865482 5.680619 5.927855 33 H 3.261330 3.777207 6.106375 4.773157 3.893322 34 H 2.650004 4.435858 5.188561 6.038417 4.135338 35 H 6.311345 4.899526 5.688369 4.867000 6.504528 36 H 5.949461 5.809682 4.298323 6.363784 6.447316 37 H 6.865267 4.714137 5.933335 5.295418 7.529869 38 H 3.739829 5.586815 5.063217 5.681224 3.226182 39 H 4.610774 7.203545 3.373311 7.386083 4.187152 40 H 4.582140 8.530583 2.162912 10.014828 5.867917 41 H 5.564914 9.384275 2.144976 9.807311 5.253716 42 H 1.081380 6.874144 4.810135 8.374910 3.149133 43 H 7.545666 1.080707 9.799141 2.937995 8.440741 44 H 3.132634 8.506044 5.764048 8.849786 1.081015 45 H 8.994383 2.702509 11.292808 2.164357 9.474313 46 H 7.865910 4.051424 8.926234 2.148217 7.687789 47 H 10.908159 5.048812 13.172237 3.409707 11.036667 48 H 10.015839 5.899598 11.226524 3.410439 9.561479 26 27 28 29 30 26 C 0.000000 27 C 2.414936 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428122 0.000000 30 C 2.413501 2.413502 1.404923 1.403681 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801552 6.139033 8.069398 7.517382 8.391114 33 H 5.747597 5.238250 6.895625 6.475929 7.220502 34 H 6.981254 6.634800 8.246195 7.954538 8.686313 35 H 6.245105 4.596583 7.173438 5.787744 6.985435 36 H 7.692485 6.284876 8.739827 7.524399 8.674140 37 H 6.527783 5.374371 7.590608 6.620106 7.638409 38 H 6.928005 5.496706 7.831924 6.593302 7.692801 39 H 8.741981 7.057260 9.649945 8.147040 9.392508 40 H 11.161266 10.312500 12.409282 11.648635 12.641716 41 H 11.164348 9.507794 12.112839 10.597619 11.862485 42 H 9.276995 8.868905 10.477785 10.117387 10.870171 43 H 2.893276 4.318020 4.226228 5.310315 5.280274 44 H 9.867768 8.765275 10.700647 9.688531 10.625081 45 H 1.085494 3.404479 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546915 3.311178 0.000000 34 H 10.062390 2.564432 1.776572 0.000000 35 H 8.219015 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929238 2.486905 4.912093 4.842200 1.770627 38 H 8.879995 4.030822 2.562224 3.493755 3.465575 39 H 10.550974 4.312316 4.500840 4.652592 3.455860 40 H 14.000800 4.537019 6.138519 4.707662 6.436887 41 H 13.012944 5.811267 6.567304 6.204105 5.484941 42 H 12.187951 4.674233 3.655899 2.544524 6.692994 43 H 6.607647 5.156944 4.585017 5.190724 5.964662 44 H 11.681923 6.870206 4.781418 5.187346 7.118491 45 H 4.579954 6.829690 5.821927 6.887717 6.744693 46 H 4.593653 5.575168 4.868597 6.223847 3.671576 47 H 2.674519 8.946511 7.721003 9.032527 8.214597 48 H 2.673212 8.049073 7.047597 8.556580 5.969365 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120040 4.649625 2.380133 0.000000 40 H 4.944091 6.182858 5.997401 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157123 6.977051 4.550296 5.268853 4.181592 43 H 6.855972 5.696008 6.559565 8.254983 9.370030 44 H 7.140239 8.291999 3.748074 4.555455 6.653480 45 H 8.034872 6.819068 7.355563 9.204814 11.167892 46 H 5.409834 4.671597 4.716084 6.090206 9.581978 47 H 9.745261 8.545931 8.813004 10.686227 13.296656 48 H 7.740744 6.969863 6.781617 8.171284 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034070 0.000000 43 H 10.423627 7.523211 0.000000 44 H 5.464734 4.165596 9.284409 0.000000 45 H 11.571458 9.171475 2.215261 10.154325 0.000000 46 H 8.520651 8.399927 4.799604 8.141210 4.297877 47 H 13.147740 11.232128 4.669341 11.549316 2.454356 48 H 10.575807 10.630544 6.335602 9.838780 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478876 4.305922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679481831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3424 3121. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004130 -0.000002098 2 9 -0.000000193 -0.000002994 -0.000002050 3 9 0.000000231 0.000001942 -0.000002396 4 8 0.000000105 0.000001841 0.000000701 5 7 -0.000000376 -0.000001459 0.000003032 6 7 0.000000037 -0.000000254 -0.000001136 7 7 -0.000000148 0.000000073 0.000004468 8 7 -0.000000471 -0.000001608 0.000005153 9 7 0.000000391 0.000003344 0.000002266 10 6 0.000000000 0.000000031 -0.000000238 11 6 0.000000088 -0.000000479 -0.000002283 12 6 -0.000000232 -0.000001815 0.000001322 13 6 0.000000053 0.000000522 -0.000000840 14 6 0.000000280 0.000001471 -0.000003760 15 6 -0.000000191 -0.000001382 -0.000001839 16 6 0.000000032 -0.000000968 -0.000001714 17 6 0.000000303 0.000002589 -0.000000505 18 6 0.000000181 -0.000001442 -0.000000912 19 6 0.000000066 -0.000000565 -0.000002195 20 6 0.000000309 0.000003107 -0.000001102 21 6 -0.000000196 -0.000002749 0.000003474 22 6 -0.000000227 -0.000003622 -0.000001333 23 6 0.000000221 0.000001493 -0.000001856 24 6 0.000000033 -0.000000489 -0.000000152 25 6 -0.000000129 0.000000059 0.000005417 26 6 -0.000000430 -0.000001748 0.000000106 27 6 0.000000099 0.000001677 0.000000352 28 6 -0.000000175 -0.000000774 0.000001122 29 6 0.000000008 0.000002665 0.000000620 30 6 0.000000196 0.000001501 0.000001079 31 6 0.000000018 0.000002466 0.000001864 32 1 -0.000000003 -0.000001720 -0.000003200 33 1 -0.000000291 -0.000001987 0.000001958 34 1 -0.000000303 -0.000003345 0.000000484 35 1 0.000000358 0.000002718 -0.000002981 36 1 0.000000364 0.000002084 -0.000004175 37 1 0.000000305 0.000001054 -0.000005273 38 1 0.000000095 0.000001890 0.000002143 39 1 0.000000328 0.000003823 0.000000061 40 1 -0.000000047 -0.000001809 -0.000002852 41 1 0.000000444 0.000004697 -0.000000849 42 1 -0.000000455 -0.000003982 0.000002597 43 1 -0.000000397 -0.000004954 -0.000001079 44 1 -0.000000184 0.000001240 0.000006733 45 1 -0.000000278 -0.000003434 -0.000000029 46 1 0.000000292 0.000002683 -0.000000211 47 1 -0.000000150 -0.000001703 0.000001195 48 1 0.000000369 0.000004443 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000043 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 Trust test= 0.00D+00 RLast= 8.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.05052710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.695392D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455630 2.590382 2 9 0 -3.561666 -1.047581 1.718910 3 9 0 -6.947796 -0.992667 -1.521985 4 8 0 -0.807760 0.398528 -1.194512 5 7 0 -2.257176 1.996787 0.867204 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030861 2.790811 -0.214904 8 7 0 -3.938695 3.410094 0.846407 9 7 0 8.794535 0.586767 -1.735846 10 6 0 -1.523915 -0.145690 -0.105719 11 6 0 -0.842178 -1.500839 0.250646 12 6 0 -1.428440 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760109 -2.410687 -0.970279 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939335 -0.824392 0.434777 17 6 0 -3.439293 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121277 20 6 0 -4.765943 -0.361746 -2.155279 21 6 0 -3.400447 2.371652 1.469802 22 6 0 2.418390 -1.093080 2.364941 23 6 0 -5.660448 -0.795986 -1.188871 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068675 3.618148 -0.172204 26 6 0 5.138369 -0.425964 1.262438 27 6 0 4.132249 -0.415485 -0.932904 28 6 0 6.369735 -0.127334 0.707191 29 6 0 5.359252 -0.116862 -1.500658 30 6 0 6.491203 0.029706 -0.683634 31 6 0 7.755721 0.335793 -1.260864 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388572 1.150085 1.200262 34 1 0 -1.755648 0.368899 2.023099 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399084 37 1 0 -0.343099 -3.381672 -0.694406 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718020 0.172071 -2.524616 40 1 0 -5.975990 -1.370747 0.872263 41 1 0 -5.105990 -0.185767 -3.169057 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092613 -1.056655 3.208756 44 1 0 -3.189262 4.403717 -0.904963 45 1 0 5.064150 -0.542778 2.339072 46 1 0 3.254119 -0.529258 -1.559049 47 1 0 7.242933 -0.013660 1.340671 48 1 0 5.451396 0.004611 -2.574816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429637 0.000000 3 F 8.750414 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382527 8.719663 3.123538 4.945224 7 N 5.805430 4.562484 6.340301 2.859829 1.361122 8 N 6.986775 4.557881 5.835089 4.799753 2.196674 9 N 9.349130 12.933760 15.822810 9.619384 11.441343 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503005 2.910185 6.372334 2.406376 1.448869 13 C 4.964738 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372019 2.818553 5.004336 15 C 1.755668 4.177162 7.841858 2.980706 4.315828 16 C 5.210509 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617749 3.615015 2.755174 3.620150 18 C 2.543036 6.291711 9.970759 4.342601 5.732922 19 C 6.533212 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581702 21 C 5.764661 3.432084 5.731764 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800984 23 C 7.481185 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679559 11.131350 5.174380 6.776871 25 C 6.931855 5.058496 6.174877 4.064825 2.089907 26 C 4.687708 8.734151 12.415697 6.486358 7.792305 27 C 4.985254 8.162597 11.110695 5.013457 7.062874 28 C 6.062620 10.025126 13.530508 7.443752 8.886005 29 C 6.297770 9.529672 12.338190 6.196079 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099925 31 C 8.182347 11.784568 14.765717 8.563968 10.370423 32 H 2.792845 2.384664 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544701 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914400 5.431924 3.124688 5.125770 37 H 3.964988 4.650940 7.072075 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397223 4.495198 4.500321 2.338708 3.878970 40 H 6.954292 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638283 2.993186 5.760226 4.855195 2.130670 43 H 2.443860 6.819029 11.099271 6.059640 6.589887 44 H 7.884373 6.061357 6.605168 4.668718 3.130922 45 H 4.404922 8.662802 12.625253 6.917486 7.887813 46 H 4.928049 7.580805 10.212502 4.182408 6.530083 47 H 6.755821 10.860544 14.509653 8.450486 9.722044 48 H 7.127429 10.038849 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282515 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620551 11.151693 13.295651 0.000000 10 C 3.259665 2.981938 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661747 2.431686 3.608406 10.609166 1.545997 13 C 4.680553 3.328954 4.134775 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139330 4.254446 12.994399 2.566520 17 C 5.484111 3.630269 4.466479 12.256879 2.548566 18 C 1.377986 6.117525 7.906387 6.863402 4.428454 19 C 6.873154 5.025507 4.697246 14.280864 3.858739 20 C 6.819292 4.602646 4.890934 13.600079 3.841631 21 C 6.177426 2.211266 1.325404 12.734974 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747997 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938484 8.890800 5.399653 5.567641 25 C 6.594110 1.327918 1.355652 12.343824 4.069052 26 C 3.742678 7.995501 9.863139 4.835585 6.807087 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940684 10.899381 3.515398 7.935418 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970450 11.070267 2.592837 8.037839 31 C 6.469269 10.143881 12.274008 1.169500 9.363644 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112785 2.718785 4.223296 9.657511 2.161856 34 H 4.067217 3.309088 3.924177 11.201941 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036439 4.123124 9.902050 1.933723 39 H 5.242481 3.558758 4.831008 11.546993 2.716234 40 H 7.614924 5.836484 5.196892 15.126219 4.719977 41 H 7.550324 5.200332 5.515137 13.995552 4.713481 42 H 6.480819 3.238618 2.156113 13.287107 3.897775 43 H 3.361954 7.264601 8.658627 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604398 4.910120 45 H 4.100916 8.244682 9.945072 5.638848 7.038272 46 H 2.461208 6.384403 8.546420 5.654465 5.008882 47 H 5.844826 9.812651 11.704495 3.497562 8.886343 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897495 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175510 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591319 4.895400 18 C 3.667875 4.465580 5.896894 4.266658 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652858 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641998 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687951 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865977 9.434869 7.672176 5.972264 29 C 6.590918 7.326703 8.411080 6.556640 5.516105 30 C 7.549432 8.155161 9.488344 7.656319 6.313021 31 C 8.920861 9.493145 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893959 4.204463 3.056047 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228174 2.671509 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594443 4.909598 40 H 5.172944 5.056530 3.427959 5.628663 6.493766 41 H 5.621732 5.718035 3.426279 5.354584 7.007306 42 H 4.941456 2.866094 3.708909 6.203341 5.552555 43 H 4.942701 5.337200 7.144295 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752516 8.532476 6.954343 4.842800 46 H 4.582426 5.548938 6.333401 4.472187 3.733568 47 H 8.292700 8.715863 10.397188 8.668040 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656725 6.785505 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125672 2.427395 0.000000 21 C 3.402407 4.126870 6.925434 4.114316 4.741019 22 C 6.649691 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287802 9.147638 25 C 4.567564 4.128007 7.414803 5.156952 4.759503 26 C 9.124060 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623733 2.482315 9.483277 8.981921 28 C 10.336199 10.121193 3.772431 11.691628 11.500087 29 C 9.524192 8.803319 3.759334 10.793262 10.149290 30 C 10.525039 9.993444 4.270586 11.838559 11.359679 31 C 11.874155 11.218452 5.693911 13.172234 12.572932 32 H 2.772186 3.861449 4.307438 4.003973 4.835607 33 H 4.134300 4.466943 3.700100 5.457682 5.718974 34 H 2.952151 4.199187 4.727616 4.237008 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932705 36 H 3.347197 2.967315 5.334159 4.130794 3.813586 37 H 4.554958 4.597895 4.284786 5.519393 5.551184 38 H 3.973646 2.853029 4.935054 5.020590 4.165142 39 H 3.352993 1.084759 6.559282 3.870454 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841425 2.165383 8.883571 3.402265 1.083672 42 H 3.308338 4.620372 7.162573 3.951299 5.120880 43 H 7.562882 8.271687 2.221480 8.916125 9.540056 44 H 5.448911 4.657663 8.147963 5.913764 5.172896 45 H 9.206975 9.459184 2.733605 10.582726 10.810305 46 H 7.470490 6.707303 2.674824 8.704695 8.043939 47 H 11.248157 11.131650 4.647485 12.615483 12.512231 48 H 9.895995 8.927110 4.628948 11.105777 10.232510 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712757 8.830938 0.000000 24 C 8.029087 2.531775 9.800465 0.000000 25 C 2.088064 7.664245 5.218762 8.242293 0.000000 26 C 8.987827 3.009791 11.079724 1.404608 9.261134 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113503 4.392485 12.197026 2.426404 10.192426 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390704 5.209824 12.190145 2.806816 10.223978 31 C 11.664533 6.608725 13.464015 4.230153 11.363388 32 H 4.769426 4.220665 4.865481 5.680619 5.927855 33 H 3.261329 3.777208 6.106376 4.773155 3.893321 34 H 2.650004 4.435857 5.188561 6.038415 4.135338 35 H 6.311346 4.899526 5.688370 4.867001 6.504528 36 H 5.949462 5.809682 4.298323 6.363784 6.447316 37 H 6.865268 4.714136 5.933335 5.295419 7.529869 38 H 3.739830 5.586818 5.063217 5.681226 3.226183 39 H 4.610775 7.203547 3.373311 7.386086 4.187152 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564915 9.384276 2.144977 9.807313 5.253718 42 H 1.081380 6.874143 4.810137 8.374908 3.149133 43 H 7.545665 1.080707 9.799140 2.937994 8.440743 44 H 3.132634 8.506045 5.764050 8.849786 1.081015 45 H 8.994383 2.702508 11.292807 2.164357 9.474315 46 H 7.865905 4.051424 8.926236 2.148217 7.687785 47 H 10.908158 5.048811 13.172238 3.409707 11.036669 48 H 10.015835 5.899597 11.226526 3.410439 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715040 2.451261 2.450604 1.423338 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747597 5.238247 6.895624 6.475926 7.220500 34 H 6.981252 6.634798 8.246193 7.954535 8.686311 35 H 6.245105 4.596585 7.173438 5.787745 6.985436 36 H 7.692484 6.284877 8.739827 7.524400 8.674141 37 H 6.527782 5.374373 7.590608 6.620109 7.638410 38 H 6.928007 5.496706 7.831927 6.593302 7.692803 39 H 8.741984 7.057263 9.649949 8.147043 9.392512 40 H 11.161265 10.312500 12.409281 11.648635 12.641716 41 H 11.164350 9.507797 12.112843 10.597622 11.862488 42 H 9.276993 8.868901 10.477782 10.117383 10.870168 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867770 8.765273 10.700648 9.688529 10.625081 45 H 1.085493 3.404478 2.130771 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546913 3.311178 0.000000 34 H 10.062388 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715676 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912093 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465574 39 H 10.550978 4.312316 4.500840 4.652592 3.455861 40 H 14.000800 4.537017 6.138519 4.707662 6.436888 41 H 13.012948 5.811266 6.567304 6.204105 5.484943 42 H 12.187948 4.674235 3.655899 2.544524 6.692996 43 H 6.607646 5.156944 4.585018 5.190724 5.964662 44 H 11.681923 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821928 6.887716 6.744692 46 H 4.593653 5.575169 4.868592 6.223844 3.671579 47 H 2.674519 8.946510 7.721003 9.032525 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120039 4.649625 2.380133 0.000000 40 H 4.944092 6.182857 5.997402 4.953125 0.000000 41 H 4.480941 6.246825 4.716899 2.499150 4.300388 42 H 6.157126 6.977053 4.550297 5.268854 4.181596 43 H 6.855971 5.696007 6.559568 8.254985 9.370027 44 H 7.140239 8.291999 3.748074 4.555455 6.653482 45 H 8.034871 6.819066 7.355567 9.204817 11.167889 46 H 5.409836 4.671601 4.716082 6.090208 9.581978 47 H 9.745261 8.545930 8.813008 10.686231 13.296654 48 H 7.740746 6.969866 6.781616 8.171287 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034072 0.000000 43 H 10.423628 7.523210 0.000000 44 H 5.464735 4.165596 9.284411 0.000000 45 H 11.571460 9.171474 2.215260 10.154328 0.000000 46 H 8.520653 8.399923 4.799604 8.141206 4.297877 47 H 13.147743 11.232126 4.669340 11.549319 2.454356 48 H 10.575810 10.630539 6.335601 9.838776 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679115725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3062 1974. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2051 113. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000004141 -0.000001978 2 9 -0.000000209 -0.000002988 -0.000002066 3 9 0.000000164 0.000001933 -0.000002413 4 8 0.000000094 0.000001926 0.000000740 5 7 -0.000000285 -0.000001368 0.000002801 6 7 -0.000000012 -0.000000257 -0.000001070 7 7 -0.000000318 -0.000000049 0.000004725 8 7 -0.000000655 -0.000001443 0.000005124 9 7 0.000000211 0.000003313 0.000002349 10 6 -0.000000083 0.000000032 -0.000000239 11 6 0.000000061 -0.000000452 -0.000002278 12 6 -0.000000296 -0.000001723 0.000001333 13 6 -0.000000039 0.000000508 -0.000000926 14 6 0.000000282 0.000001466 -0.000003784 15 6 0.000000066 -0.000001363 -0.000001976 16 6 0.000000122 -0.000000935 -0.000001765 17 6 0.000000395 0.000002582 -0.000000357 18 6 -0.000000100 -0.000001481 -0.000001094 19 6 0.000000093 -0.000000580 -0.000002119 20 6 0.000000349 0.000003122 -0.000001147 21 6 0.000000053 -0.000002969 0.000003523 22 6 -0.000000192 -0.000003638 -0.000001236 23 6 0.000000222 0.000001497 -0.000001877 24 6 -0.000000028 -0.000000501 -0.000000151 25 6 0.000000052 0.000000062 0.000005271 26 6 -0.000000286 -0.000001733 0.000000144 27 6 0.000000099 0.000001704 0.000000237 28 6 -0.000000132 -0.000000772 0.000001029 29 6 0.000000087 0.000002694 0.000000675 30 6 0.000000100 0.000001483 0.000001141 31 6 0.000000238 0.000002495 0.000001767 32 1 -0.000000005 -0.000001735 -0.000003187 33 1 -0.000000298 -0.000002006 0.000001959 34 1 -0.000000285 -0.000003368 0.000000486 35 1 0.000000353 0.000002716 -0.000002964 36 1 0.000000372 0.000002086 -0.000004168 37 1 0.000000307 0.000001051 -0.000005270 38 1 0.000000130 0.000001840 0.000002131 39 1 0.000000301 0.000003811 0.000000068 40 1 -0.000000066 -0.000001813 -0.000002854 41 1 0.000000429 0.000004694 -0.000000852 42 1 -0.000000518 -0.000003996 0.000002645 43 1 -0.000000381 -0.000004952 -0.000001024 44 1 -0.000000216 0.000001263 0.000006744 45 1 -0.000000276 -0.000003427 0.000000016 46 1 0.000000276 0.000002671 -0.000000215 47 1 -0.000000164 -0.000001693 0.000001166 48 1 0.000000382 0.000004434 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000049 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 Trust test= 0.00D+00 RLast= 6.85D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.36948369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 0.00000 0.00000 0.00000 0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 0.00000 0.00000 0.00000 0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57215 -0.00000 0.00000 -0.00000 -0.00000 2.57215 R8 2.73797 -0.00000 0.00000 -0.00000 -0.00000 2.73797 R9 2.54287 -0.00000 0.00000 -0.00000 -0.00000 2.54287 R10 2.45932 -0.00000 0.00000 -0.00000 -0.00000 2.45932 R11 2.60402 -0.00000 0.00000 -0.00000 -0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 0.00000 0.00000 0.00000 0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 0.00000 0.00000 2.94469 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 -0.00000 -0.00000 2.07086 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 0.00000 0.00000 0.00000 0.00000 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3.13658 D84 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D85 0.00412 0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D103 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.794296D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762188 -1.455627 2.590383 2 9 0 -3.561669 -1.047581 1.718909 3 9 0 -6.947794 -0.992668 -1.521991 4 8 0 -0.807759 0.398530 -1.194509 5 7 0 -2.257178 1.996787 0.867207 6 7 0 1.600883 -1.023177 0.196057 7 7 0 -2.030862 2.790812 -0.214900 8 7 0 -3.938697 3.410093 0.846410 9 7 0 8.794535 0.586763 -1.735849 10 6 0 -1.523915 -0.145689 -0.105717 11 6 0 -0.842178 -1.500838 0.250647 12 6 0 -1.428441 0.829436 1.090161 13 6 0 -2.985915 -0.386745 -0.484977 14 6 0 -0.760109 -2.410686 -0.970278 15 6 0 0.517466 -1.308911 0.858056 16 6 0 -3.939335 -0.824392 0.434776 17 6 0 -3.439291 -0.162855 -1.786856 18 6 0 2.690351 -0.894903 1.029995 19 6 0 -5.271853 -1.035241 0.121273 20 6 0 -4.765940 -0.361747 -2.155282 21 6 0 -3.400449 2.371651 1.469805 22 6 0 2.418391 -1.093078 2.364941 23 6 0 -5.660446 -0.795987 -1.188875 24 6 0 3.998591 -0.576510 0.455488 25 6 0 -3.068676 3.618149 -0.172200 26 6 0 5.138369 -0.425961 1.262437 27 6 0 4.132250 -0.415489 -0.932905 28 6 0 6.369735 -0.127332 0.707189 29 6 0 5.359253 -0.116867 -1.500660 30 6 0 6.491203 0.029704 -0.683636 31 6 0 7.755722 0.335789 -1.260866 32 1 0 -1.480741 -1.969849 1.007719 33 1 0 -0.388574 1.150085 1.200266 34 1 0 -1.755650 0.368898 2.023101 35 1 0 -0.120343 -1.965569 -1.733711 36 1 0 -1.752280 -2.572954 -1.399083 37 1 0 -0.343098 -3.381670 -0.694405 38 1 0 -1.067925 1.334592 -1.263356 39 1 0 -2.718017 0.172072 -2.524616 40 1 0 -5.975991 -1.370748 0.872258 41 1 0 -5.105985 -0.185768 -3.169060 42 1 0 -3.784173 1.870326 2.347764 43 1 0 3.092614 -1.056652 3.208756 44 1 0 -3.189264 4.403718 -0.904958 45 1 0 5.064150 -0.542771 2.339072 46 1 0 3.254120 -0.529264 -1.559051 47 1 0 7.242932 -0.013656 1.340670 48 1 0 5.451397 0.004603 -2.574818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429639 0.000000 3 F 8.750415 4.687461 0.000000 4 O 4.497560 4.261837 6.304181 0.000000 5 N 4.899497 3.419834 6.053675 2.984277 0.000000 6 N 2.573561 5.382529 8.719662 3.123537 4.945226 7 N 5.805428 4.562482 6.340302 2.859830 1.361121 8 N 6.986773 4.557879 5.835092 4.799754 2.196674 9 N 9.349130 12.933762 15.822808 9.619384 11.441347 10 C 3.769769 2.880123 5.669362 1.412276 2.464641 11 C 2.837322 3.123597 6.378011 2.386894 3.823055 12 C 3.503004 2.910184 6.372335 2.406376 1.448869 13 C 4.964738 2.371773 4.139930 2.421664 2.835610 14 C 3.988462 4.115642 6.372017 2.818554 5.004336 15 C 1.755668 4.177164 7.841858 2.980705 4.315828 16 C 5.210511 1.356998 3.592781 3.735890 3.312959 17 C 6.203540 3.617748 3.615015 2.755174 3.620151 18 C 2.543036 6.291714 9.970759 4.342599 5.732924 19 C 6.533214 2.340368 2.347532 4.869817 4.340262 20 C 7.367368 4.114607 2.357881 4.143465 4.581703 21 C 5.764659 3.432082 5.731766 4.208778 1.345628 22 C 1.710343 6.015026 10.141190 5.030171 5.800984 23 C 7.481186 3.594909 1.344215 4.997547 4.858939 24 C 3.975540 7.679561 11.131349 5.174379 6.776873 25 C 6.931853 5.058495 6.174878 4.064825 2.089907 26 C 4.687708 8.734153 12.415696 6.486356 7.792306 27 C 4.985254 8.162600 11.110694 5.013457 7.062879 28 C 6.062620 10.025129 13.530507 7.443750 8.886006 29 C 6.297770 9.529674 12.338188 6.196080 8.251324 30 C 6.763654 10.391968 13.503878 7.326109 9.099929 31 C 8.182347 11.784570 14.765715 8.563968 10.370427 32 H 2.792845 2.384665 6.102702 3.303322 4.044354 33 H 3.169608 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315307 6.432721 3.354458 2.058554 35 H 4.442599 4.960444 6.899670 2.520367 5.199144 36 H 4.846318 3.914399 5.431921 3.124690 5.125770 37 H 3.964988 4.650941 7.072074 3.841345 5.918626 38 H 5.097641 4.559321 6.328972 0.973980 2.528265 39 H 6.397222 4.495198 4.500321 2.338708 3.878971 40 H 6.954294 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599266 4.766026 5.400991 42 H 5.638283 2.993184 5.760229 4.855195 2.130670 43 H 2.443860 6.819032 11.099272 6.059638 6.589887 44 H 7.884371 6.061355 6.605170 4.668719 3.130922 45 H 4.404922 8.662804 12.625252 6.917482 7.887812 46 H 4.928049 7.580808 10.212500 4.182411 6.530089 47 H 6.755821 10.860546 14.509652 8.450483 9.722044 48 H 7.127429 10.038851 12.483707 6.421641 8.674011 6 7 8 9 10 6 N 0.000000 7 N 5.282516 0.000000 8 N 7.124872 2.269301 0.000000 9 N 7.620551 11.151697 13.295656 0.000000 10 C 3.259665 2.981938 4.402421 10.472069 0.000000 11 C 2.489918 4.477495 5.836147 10.058355 1.558265 12 C 3.661749 2.431685 3.608406 10.609169 1.545997 13 C 4.680552 3.328954 4.134776 11.886606 1.529507 14 C 2.976543 5.407494 6.876427 10.043009 2.541865 15 C 1.301415 4.944992 6.490496 8.878727 2.539524 16 C 5.548921 4.139329 4.254446 12.994400 2.566520 17 C 5.484109 3.630270 4.466482 12.256877 2.548566 18 C 1.377986 6.117525 7.906389 6.863402 4.428454 19 C 6.873154 5.025507 4.697247 14.280864 3.858739 20 C 6.819291 4.602647 4.890937 13.600077 3.841631 21 C 6.177428 2.211266 1.325404 12.734979 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747996 23 C 7.395712 5.194962 4.979751 14.531265 4.325160 24 C 2.452716 6.938486 8.890803 5.399653 5.567641 25 C 6.594111 1.327918 1.355652 12.343828 4.069052 26 C 3.742677 7.995501 9.863140 4.835585 6.807086 27 C 2.837544 6.984257 9.107207 4.835921 5.722694 28 C 4.879112 8.940685 10.899382 3.515399 7.935418 29 C 4.222036 8.044972 10.217635 3.514481 7.023154 30 C 5.079138 8.970453 11.070271 2.592838 8.037840 31 C 6.469270 10.143885 12.274013 1.169500 9.363645 32 H 3.324364 4.945839 5.917039 10.938224 2.137560 33 H 3.112787 2.718785 4.223296 9.657515 2.161856 34 H 4.067219 3.309087 3.924177 11.201945 2.202354 35 H 2.752222 5.346030 7.080580 9.273050 2.816442 36 H 4.023678 5.499989 6.754222 11.015105 2.759812 37 H 3.183470 6.417009 7.837761 10.016457 3.494632 38 H 3.848571 2.036439 4.123125 9.902051 1.933724 39 H 5.242479 3.558759 4.831011 11.546990 2.716234 40 H 7.614925 5.836483 5.196892 15.126219 4.719977 41 H 7.550322 5.200334 5.515141 13.995548 4.713481 42 H 6.480820 3.238617 2.156113 13.287112 3.897775 43 H 3.361954 7.264600 8.658627 7.724108 5.755686 44 H 7.321812 2.102270 2.148542 12.604403 4.910120 45 H 4.100916 8.244680 9.945071 5.638848 7.038271 46 H 2.461208 6.384409 8.546426 5.654465 5.008885 47 H 5.844826 9.812651 11.704495 3.497562 8.886342 48 H 4.853920 8.325646 10.558222 3.495619 7.400948 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527030 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501471 2.900509 3.863652 2.487752 0.000000 16 C 3.175510 3.077216 1.395167 3.820730 4.502999 17 C 3.561827 3.647654 1.396626 3.591317 4.895399 18 C 3.667875 4.465581 5.896894 4.266658 2.218647 19 C 4.455955 4.380363 2.452265 4.841401 5.842428 20 C 4.741511 4.805280 2.441113 4.652856 6.155624 21 C 4.798673 2.532068 3.406136 5.982988 5.410252 22 C 3.907405 4.485447 6.150403 4.791934 2.435323 23 C 5.077868 5.074038 2.795723 5.164140 6.528370 24 C 4.932483 5.642001 7.050092 5.295492 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160034 6.687952 8.310173 6.611822 4.721850 27 C 5.227209 6.046811 7.132302 5.283691 4.131877 28 C 7.355721 7.865979 9.434868 7.672176 5.972264 29 C 6.590918 7.326707 8.411080 6.556638 5.516105 30 C 7.549432 8.155164 9.488343 7.656318 6.313021 31 C 8.920861 9.493148 10.793832 8.952483 7.719276 32 H 1.095852 2.800987 2.645734 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186692 2.642854 34 H 2.733484 1.090659 2.893960 4.204462 3.056048 35 H 2.162105 4.182992 3.501932 1.090991 2.748682 36 H 2.167793 4.228175 2.671508 1.092981 3.441544 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744261 3.893809 2.131707 3.594442 4.909596 40 H 5.172944 5.056530 3.427959 5.628661 6.493767 41 H 5.621731 5.718036 3.426279 5.354581 7.007305 42 H 4.941455 2.866093 3.708910 6.203340 5.552556 43 H 4.942701 5.337201 7.144295 5.843047 3.495827 44 H 6.458175 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752516 8.532475 6.954343 4.842800 46 H 4.582426 5.548943 6.333402 4.472185 3.733568 47 H 8.292700 8.715864 10.397187 8.668040 6.866040 48 H 7.061069 7.838661 8.701082 6.854997 6.152530 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656726 6.785503 0.000000 19 C 1.385044 2.785732 8.015121 0.000000 20 C 2.757846 1.391148 8.125671 2.427395 0.000000 21 C 3.402407 4.126872 6.925435 4.114317 4.741022 22 C 6.649692 7.239832 1.376705 8.011070 8.519499 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941822 7.779544 1.463872 9.287802 9.147636 25 C 4.567563 4.128009 7.414803 5.156952 4.759505 26 C 9.124060 9.107341 2.503343 10.490291 10.477607 27 C 8.196843 7.623731 2.482315 9.483277 8.981919 28 C 10.336199 10.121191 3.772430 11.691628 11.500084 29 C 9.524192 8.803317 3.759334 10.793262 10.149287 30 C 10.525039 9.993442 4.270586 11.838559 11.359676 31 C 11.874156 11.218450 5.693911 13.172234 12.572929 32 H 2.772187 3.861450 4.307438 4.003974 4.835607 33 H 4.134300 4.466943 3.700101 5.457682 5.718975 34 H 2.952151 4.199188 4.727618 4.237008 5.201401 35 H 4.537546 3.777303 4.084654 5.553786 4.932702 36 H 3.347195 2.967314 5.334158 4.130791 3.813584 37 H 4.554958 4.597894 4.284785 5.519392 5.551182 38 H 3.973645 2.853029 4.935053 5.020590 4.165142 39 H 3.352992 1.084759 6.559279 3.870454 2.148338 40 H 2.153570 3.868429 8.680829 1.082753 3.412962 41 H 3.841425 2.165383 8.883569 3.402265 1.083672 42 H 3.308339 4.620374 7.162574 3.951300 5.120883 43 H 7.562884 8.271686 2.221481 8.916127 9.540056 44 H 5.448911 4.657665 8.147963 5.913764 5.172898 45 H 9.206975 9.459181 2.733605 10.582727 10.810303 46 H 7.470491 6.707302 2.674824 8.704696 8.043937 47 H 11.248157 11.131647 4.647484 12.615484 12.512229 48 H 9.895996 8.927108 4.628948 11.105777 10.232507 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712759 8.830939 0.000000 24 C 8.029089 2.531775 9.800464 0.000000 25 C 2.088064 7.664245 5.218763 8.242295 0.000000 26 C 8.987827 3.009791 11.079723 1.404608 9.261134 27 C 8.383478 3.777860 9.803427 1.404076 8.288681 28 C 10.113505 4.392485 12.197025 2.426404 10.192426 29 C 9.578557 4.954243 11.045007 2.426765 9.313707 30 C 10.390707 5.209823 12.190144 2.806816 10.223981 31 C 11.664538 6.608725 13.464013 4.230153 11.363391 32 H 4.769426 4.220664 4.865482 5.680619 5.927855 33 H 3.261328 3.777208 6.106376 4.773158 3.893321 34 H 2.650004 4.435859 5.188562 6.038418 4.135338 35 H 6.311346 4.899526 5.688367 4.867000 6.504529 36 H 5.949462 5.809682 4.298321 6.363783 6.447317 37 H 6.865268 4.714135 5.933334 5.295417 7.529870 38 H 3.739830 5.586816 5.063217 5.681225 3.226183 39 H 4.610777 7.203545 3.373311 7.386083 4.187155 40 H 4.582143 8.530583 2.162913 10.014828 5.867918 41 H 5.564918 9.384275 2.144977 9.807310 5.253721 42 H 1.081380 6.874144 4.810140 8.374911 3.149133 43 H 7.545666 1.080707 9.799141 2.937994 8.440742 44 H 3.132634 8.506045 5.764051 8.849788 1.081015 45 H 8.994382 2.702508 11.292807 2.164357 9.474313 46 H 7.865911 4.051424 8.926235 2.148217 7.687792 47 H 10.908159 5.048810 13.172237 3.409707 11.036669 48 H 10.015841 5.899597 11.226524 3.410439 9.561482 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413502 2.413502 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451262 2.450604 1.423338 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747598 5.238252 6.895626 6.475931 7.220504 34 H 6.981254 6.634801 8.246195 7.954539 8.686314 35 H 6.245105 4.596583 7.173438 5.787744 6.985436 36 H 7.692484 6.284876 8.739827 7.524399 8.674140 37 H 6.527781 5.374370 7.590607 6.620105 7.638408 38 H 6.928005 5.496708 7.831925 6.593304 7.692803 39 H 8.741980 7.057261 9.649945 8.147040 9.392509 40 H 11.161266 10.312500 12.409282 11.648635 12.641717 41 H 11.164347 9.507794 12.112839 10.597619 11.862485 42 H 9.276994 8.868906 10.477784 10.117388 10.870172 43 H 2.893275 4.318019 4.226227 5.310315 5.280274 44 H 9.867769 8.765278 10.700649 9.688534 10.625085 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410580 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546918 3.311177 0.000000 34 H 10.062391 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288061 4.715676 0.000000 36 H 9.943942 2.496029 4.741026 4.512853 1.773165 37 H 8.929237 2.486905 4.912093 4.842200 1.770627 38 H 8.879997 4.030822 2.562224 3.493756 3.465575 39 H 10.550975 4.312316 4.500840 4.652593 3.455858 40 H 14.000801 4.537019 6.138519 4.707662 6.436886 41 H 13.012945 5.811267 6.567304 6.204106 5.484939 42 H 12.187952 4.674234 3.655898 2.544524 6.692995 43 H 6.607646 5.156944 4.585018 5.190725 5.964662 44 H 11.681927 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821927 6.887717 6.744692 46 H 4.593653 5.575169 4.868600 6.223849 3.671577 47 H 2.674519 8.946510 7.721004 9.032527 8.214597 48 H 2.673212 8.049073 7.047599 8.556582 5.969366 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969342 4.805435 0.000000 39 H 3.120039 4.649623 2.380133 0.000000 40 H 4.944089 6.182857 5.997402 4.953125 0.000000 41 H 4.480939 6.246823 4.716899 2.499150 4.300388 42 H 6.157125 6.977052 4.550297 5.268856 4.181596 43 H 6.855971 5.696007 6.559567 8.254983 9.370030 44 H 7.140241 8.292000 3.748075 4.555458 6.653481 45 H 8.034871 6.819066 7.355564 9.204813 11.167891 46 H 5.409834 4.671597 4.716086 6.090207 9.581978 47 H 9.745260 8.545930 8.813006 10.686227 13.296655 48 H 7.740744 6.969862 6.781620 8.171285 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034075 0.000000 43 H 10.423627 7.523211 0.000000 44 H 5.464738 4.165597 9.284410 0.000000 45 H 11.571457 9.171474 2.215260 10.154325 0.000000 46 H 8.520651 8.399929 4.799604 8.141213 4.297877 47 H 13.147740 11.232127 4.669339 11.549318 2.454356 48 H 10.575807 10.630545 6.335601 9.838784 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935697 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8678887694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1349 250. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000004103 -0.000002058 2 9 -0.000000158 -0.000003027 -0.000001923 3 9 0.000000389 0.000001964 -0.000002348 4 8 0.000000181 0.000001755 0.000000647 5 7 -0.000000242 -0.000001697 0.000003186 6 7 0.000000073 -0.000000238 -0.000001321 7 7 -0.000000023 0.000000339 0.000004070 8 7 -0.000000110 -0.000001785 0.000005018 9 7 0.000000245 0.000003314 0.000002334 10 6 0.000000112 0.000000041 -0.000000300 11 6 0.000000052 -0.000000502 -0.000002371 12 6 -0.000000193 -0.000001956 0.000001283 13 6 0.000000179 0.000000602 -0.000000820 14 6 0.000000277 0.000001452 -0.000003785 15 6 -0.000000115 -0.000001369 -0.000001760 16 6 -0.000000180 -0.000001029 -0.000001594 17 6 0.000000128 0.000002612 -0.000000759 18 6 -0.000000122 -0.000001517 -0.000000721 19 6 0.000000006 -0.000000553 -0.000002297 20 6 0.000000266 0.000003072 -0.000001005 21 6 -0.000000676 -0.000002346 0.000003472 22 6 -0.000000291 -0.000003652 -0.000001198 23 6 0.000000190 0.000001504 -0.000001917 24 6 -0.000000018 -0.000000497 -0.000000175 25 6 -0.000000455 0.000000076 0.000005687 26 6 -0.000000088 -0.000001698 0.000000238 27 6 0.000000195 0.000001736 0.000000017 28 6 -0.000000085 -0.000000734 0.000000763 29 6 0.000000326 0.000002722 0.000000821 30 6 0.000000181 0.000001502 0.000001081 31 6 -0.000000132 0.000002419 0.000001933 32 1 -0.000000055 -0.000001738 -0.000003156 33 1 -0.000000193 -0.000001953 0.000001953 34 1 -0.000000343 -0.000003392 0.000000562 35 1 0.000000371 0.000002744 -0.000002977 36 1 0.000000334 0.000002086 -0.000004177 37 1 0.000000306 0.000001061 -0.000005255 38 1 0.000000039 0.000001964 0.000002202 39 1 0.000000367 0.000003831 0.000000064 40 1 -0.000000028 -0.000001805 -0.000002856 41 1 0.000000466 0.000004694 -0.000000819 42 1 -0.000000433 -0.000004023 0.000002611 43 1 -0.000000422 -0.000004953 -0.000001113 44 1 -0.000000130 0.000001140 0.000006787 45 1 -0.000000311 -0.000003441 0.000000036 46 1 0.000000218 0.000002665 -0.000000215 47 1 -0.000000229 -0.000001709 0.000001168 48 1 0.000000337 0.000004425 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000045 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 Trust test= 0.00D+00 RLast= 8.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.13960904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 0.00000 0.00000 0.00000 0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 -0.00000 -0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 0.00000 0.00000 0.00000 0.00000 2.21003 R16 2.94469 0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 -0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65257 -0.00000 0.00000 -0.00000 -0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 -0.00000 0.00000 -0.00000 -0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 0.00000 0.00000 1.95792 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A23 1.87574 -0.00000 0.00000 0.00000 0.00000 1.87574 A24 1.89811 -0.00000 0.00000 -0.00000 -0.00000 1.89811 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 -0.00000 -0.00000 2.14026 A28 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A33 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A34 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A35 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 -0.00000 -0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 -0.00000 -0.00000 2.08394 A62 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A63 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A64 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 -0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A84 3.14220 -0.00000 0.00000 -0.00000 -0.00000 3.14220 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12963 0.00000 0.00000 0.00000 0.00000 -3.12963 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D5 -2.87997 0.00000 0.00000 0.00000 0.00000 -2.87997 D6 -0.80490 0.00000 0.00000 0.00000 0.00000 -0.80489 D7 1.31797 -0.00000 0.00000 0.00000 0.00000 1.31797 D8 3.00429 -0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D10 -1.03728 0.00000 0.00000 -0.00000 -0.00000 -1.03728 D11 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0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D105 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D112 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.681193D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410094 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931855 5.058497 6.174877 4.064824 2.089907 26 C 4.687709 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760225 4.855195 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605169 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182410 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994399 2.566520 17 C 5.484112 3.630270 4.466479 12.256879 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280864 3.858739 20 C 6.819293 4.602646 4.890934 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558758 4.831007 11.546994 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550325 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008883 47 H 5.844826 9.812648 11.704492 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657663 8.147962 5.913765 5.172896 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608724 13.464015 4.230153 11.363386 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187152 40 H 4.582142 8.530579 2.162912 10.014827 5.867920 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849785 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036667 48 H 10.015835 5.899597 11.226527 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954534 8.686310 35 H 6.245106 4.596585 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524401 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597624 11.862489 42 H 9.276991 8.868901 10.477780 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700646 9.688529 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.291999 3.748074 4.555455 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167888 46 H 5.409835 4.671600 4.716084 6.090210 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740746 6.969865 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171471 2.215260 10.154325 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232123 4.669340 11.549317 2.454356 48 H 10.575813 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679560917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 183. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000004102 -0.000002046 2 9 -0.000000189 -0.000002996 -0.000001998 3 9 0.000000277 0.000001950 -0.000002385 4 8 0.000000132 0.000001792 0.000000704 5 7 -0.000000245 -0.000001627 0.000003142 6 7 0.000000045 -0.000000219 -0.000001281 7 7 -0.000000141 0.000000218 0.000004260 8 7 -0.000000266 -0.000001677 0.000005035 9 7 0.000000170 0.000003303 0.000002368 10 6 0.000000035 0.000000028 -0.000000260 11 6 0.000000058 -0.000000500 -0.000002345 12 6 -0.000000184 -0.000001891 0.000001296 13 6 0.000000115 0.000000543 -0.000000844 14 6 0.000000288 0.000001477 -0.000003768 15 6 -0.000000082 -0.000001377 -0.000001785 16 6 -0.000000044 -0.000000995 -0.000001671 17 6 0.000000231 0.000002603 -0.000000600 18 6 -0.000000072 -0.000001504 -0.000000825 19 6 0.000000042 -0.000000559 -0.000002233 20 6 0.000000309 0.000003095 -0.000001053 21 6 -0.000000456 -0.000002500 0.000003452 22 6 -0.000000314 -0.000003659 -0.000001251 23 6 0.000000210 0.000001500 -0.000001893 24 6 -0.000000050 -0.000000504 -0.000000182 25 6 -0.000000304 0.000000055 0.000005588 26 6 -0.000000177 -0.000001721 0.000000235 27 6 0.000000131 0.000001722 0.000000105 28 6 -0.000000117 -0.000000757 0.000000923 29 6 0.000000162 0.000002705 0.000000715 30 6 0.000000055 0.000001472 0.000001161 31 6 0.000000282 0.000002508 0.000001749 32 1 -0.000000022 -0.000001736 -0.000003167 33 1 -0.000000255 -0.000001962 0.000001963 34 1 -0.000000329 -0.000003372 0.000000526 35 1 0.000000362 0.000002725 -0.000002979 36 1 0.000000351 0.000002092 -0.000004172 37 1 0.000000306 0.000001052 -0.000005267 38 1 0.000000076 0.000001946 0.000002138 39 1 0.000000345 0.000003823 0.000000076 40 1 -0.000000041 -0.000001809 -0.000002848 41 1 0.000000455 0.000004695 -0.000000834 42 1 -0.000000448 -0.000004044 0.000002631 43 1 -0.000000397 -0.000004953 -0.000001073 44 1 -0.000000153 0.000001207 0.000006748 45 1 -0.000000303 -0.000003435 0.000000023 46 1 0.000000248 0.000002665 -0.000000207 47 1 -0.000000186 -0.000001701 0.000001185 48 1 0.000000355 0.000004428 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006748 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000016 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 Trust test= 0.00D+00 RLast= 8.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00136 0.00225 0.00326 0.00508 0.00565 Eigenvalues --- 0.00732 0.01009 0.01346 0.01397 0.01526 Eigenvalues --- 0.01644 0.01807 0.01889 0.02031 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02172 0.02191 0.02204 0.02213 0.02224 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02324 Eigenvalues --- 0.02426 0.02474 0.02838 0.03717 0.03900 Eigenvalues --- 0.04885 0.04998 0.05222 0.05465 0.05628 Eigenvalues --- 0.05671 0.05891 0.06613 0.06737 0.07058 Eigenvalues --- 0.07664 0.08202 0.08673 0.09257 0.12766 Eigenvalues --- 0.14340 0.15251 0.15817 0.15974 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16017 0.16046 Eigenvalues --- 0.16047 0.16067 0.16106 0.16402 0.17317 Eigenvalues --- 0.17921 0.18879 0.19412 0.20985 0.22035 Eigenvalues --- 0.22461 0.22815 0.23160 0.23792 0.23815 Eigenvalues --- 0.24174 0.24505 0.24760 0.24896 0.24975 Eigenvalues --- 0.25103 0.25467 0.26104 0.26446 0.27331 Eigenvalues --- 0.27806 0.28988 0.29602 0.30668 0.31672 Eigenvalues --- 0.32216 0.32912 0.33370 0.33966 0.34433 Eigenvalues --- 0.34526 0.34546 0.34616 0.34884 0.35314 Eigenvalues --- 0.35367 0.35382 0.35462 0.35541 0.35621 Eigenvalues --- 0.35685 0.35814 0.35877 0.36154 0.36301 Eigenvalues --- 0.36900 0.40364 0.41797 0.42395 0.42576 Eigenvalues --- 0.43259 0.43984 0.44922 0.45457 0.45950 Eigenvalues --- 0.46612 0.46727 0.47100 0.47420 0.47456 Eigenvalues --- 0.47999 0.48314 0.48612 0.49855 0.51395 Eigenvalues --- 0.52220 0.53132 0.54381 0.55190 0.59510 Eigenvalues --- 0.62440 0.65004 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.58506890D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36390509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 -0.00000 0.00000 -0.00000 -0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 0.00000 0.00000 0.00000 0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 -0.00000 0.00000 -0.00000 -0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 -0.00000 0.00000 -0.00000 -0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R45 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 -0.00000 0.00000 -0.00000 -0.00000 1.55800 A2 1.86439 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00099 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.173974D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4123 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3557 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3873 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4233 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2669 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8214 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8179 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5589 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9046 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7638 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0018 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2998 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8328 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7492 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1578 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.745 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5022 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0594 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1804 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9775 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5755 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2167 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6317 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7219 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8506 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4719 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7535 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8393 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.628 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0757 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2934 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3897 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7232 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4125 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5638 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3957 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2831 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8423 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1795 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.188 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7791 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2437 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8802 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8752 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6608 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2949 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0438 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1921 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0535 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7543 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3849 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5861 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.029 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6505 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.406 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9406 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4639 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.554 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9779 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4922 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4012 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1065 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5358 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8737 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5905 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4746 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2075 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.316 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9866 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1852 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8282 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9687 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8034 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2279 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8962 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3144 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7894 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8997 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3579 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7423 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6581 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.154 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1878 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0348 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0329 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4592 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3147 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3716 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6981 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.0102 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1171 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.514 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1334 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9082 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4319 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0648 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7868 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7675 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7358 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0137 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2958 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2867 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3604 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2221 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4059 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3569 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.111 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8781 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2629 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2447 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0442 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5711 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4759 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.972 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4996 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8107 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9971 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4954 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1851 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0071 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.623 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0667 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8745 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.3994 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1557 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5715 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8139 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6311 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7847 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3822 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9373 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6469 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0568 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3035 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2335 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4062 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4421 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9181 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9982 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2508 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1636 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2173 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5337 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6209 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4772 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2738 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.639 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9949 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7521 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4265 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8265 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.2038 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0493 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0197 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2162 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4085 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1727 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3675 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9742 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0315 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6268 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4584 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4177 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2096 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6665 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.061 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9287 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7127 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.277 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2361 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.49 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5127 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5554 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.468 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.7065 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2702 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9796 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.106 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1452 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7692 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.891 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0226 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1191 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9672 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.884 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1514 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.093 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8716 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8683 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1277 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.109 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.895 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0122 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9877 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9529 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0472 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.044 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.948 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9601 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.048 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0547 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9429 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9455 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0569 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0389 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9691 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410094 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931855 5.058497 6.174877 4.064824 2.089907 26 C 4.687709 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760225 4.855195 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605169 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182410 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994399 2.566520 17 C 5.484112 3.630270 4.466479 12.256879 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280864 3.858739 20 C 6.819293 4.602646 4.890934 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558758 4.831007 11.546994 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550325 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008883 47 H 5.844826 9.812648 11.704492 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657663 8.147962 5.913765 5.172896 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608724 13.464015 4.230153 11.363386 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187152 40 H 4.582142 8.530579 2.162912 10.014827 5.867920 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849785 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036667 48 H 10.015835 5.899597 11.226527 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954534 8.686310 35 H 6.245106 4.596585 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524401 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597624 11.862489 42 H 9.276991 8.868901 10.477780 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700646 9.688529 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.291999 3.748074 4.555455 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167888 46 H 5.409835 4.671600 4.716084 6.090210 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740746 6.969865 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171471 2.215260 10.154325 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232123 4.669340 11.549317 2.454356 48 H 10.575813 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58363 -24.54662 -24.53742 -18.99370 -14.29183 Alpha occ. eigenvalues -- -14.23004 -14.20035 -14.19671 -14.19517 -10.16452 Alpha occ. eigenvalues -- -10.16137 -10.15263 -10.13816 -10.13730 -10.12240 Alpha occ. eigenvalues -- -10.12050 -10.11401 -10.11313 -10.11252 -10.10312 Alpha occ. eigenvalues -- -10.09940 -10.09644 -10.09218 -10.09148 -10.08612 Alpha occ. eigenvalues -- -10.08482 -10.08416 -10.08254 -10.08076 -10.07735 Alpha occ. eigenvalues -- -10.05923 -7.93769 -5.84907 -5.84501 -5.84117 Alpha occ. eigenvalues -- -1.21769 -1.21162 -1.05699 -1.01337 -0.94115 Alpha occ. eigenvalues -- -0.88503 -0.87249 -0.84553 -0.84319 -0.82156 Alpha occ. eigenvalues -- -0.79435 -0.77607 -0.76732 -0.74081 -0.73369 Alpha occ. eigenvalues -- -0.73263 -0.71192 -0.69655 -0.64138 -0.62761 Alpha occ. eigenvalues -- -0.60647 -0.60353 -0.60044 -0.59327 -0.57574 Alpha occ. eigenvalues -- -0.56590 -0.55486 -0.53045 -0.52610 -0.51127 Alpha occ. eigenvalues -- -0.50998 -0.50450 -0.48492 -0.48239 -0.46566 Alpha occ. eigenvalues -- -0.46250 -0.44792 -0.44310 -0.43885 -0.43207 Alpha occ. eigenvalues -- -0.42594 -0.42255 -0.41781 -0.41118 -0.40843 Alpha occ. eigenvalues -- -0.40379 -0.40124 -0.39967 -0.39573 -0.39084 Alpha occ. eigenvalues -- -0.38126 -0.37453 -0.37266 -0.36133 -0.35615 Alpha occ. eigenvalues -- -0.34629 -0.34255 -0.33943 -0.33384 -0.33317 Alpha occ. eigenvalues -- -0.33054 -0.32816 -0.32768 -0.32608 -0.31787 Alpha occ. eigenvalues -- -0.30738 -0.29978 -0.28171 -0.27873 -0.26330 Alpha occ. eigenvalues -- -0.26157 -0.26045 -0.25421 -0.25205 -0.24656 Alpha occ. eigenvalues -- -0.24283 -0.22902 -0.21175 Alpha virt. eigenvalues -- -0.08877 -0.05734 -0.04237 -0.04109 -0.03459 Alpha virt. eigenvalues -- -0.03062 -0.00969 0.00145 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05898 0.06815 0.07638 0.08083 0.09021 Alpha virt. eigenvalues -- 0.10328 0.10809 0.10870 0.11554 0.11849 Alpha virt. eigenvalues -- 0.12694 0.12817 0.13561 0.13778 0.14584 Alpha virt. eigenvalues -- 0.14804 0.15096 0.15329 0.15659 0.16567 Alpha virt. eigenvalues -- 0.17060 0.17513 0.18095 0.18683 0.19331 Alpha virt. eigenvalues -- 0.19769 0.20095 0.20329 0.21026 0.22057 Alpha virt. eigenvalues -- 0.22857 0.23226 0.23977 0.24762 0.25308 Alpha virt. eigenvalues -- 0.27302 0.28568 0.28808 0.29473 0.30621 Alpha virt. eigenvalues -- 0.31618 0.31864 0.32359 0.33817 0.34893 Alpha virt. eigenvalues -- 0.36344 0.37281 0.37716 0.38436 0.39063 Alpha virt. eigenvalues -- 0.40539 0.41777 0.42966 0.44003 0.46726 Alpha virt. eigenvalues -- 0.47444 0.48620 0.49201 0.49786 0.50322 Alpha virt. eigenvalues -- 0.50471 0.50891 0.51117 0.51997 0.52695 Alpha virt. eigenvalues -- 0.52869 0.53502 0.54137 0.54414 0.55097 Alpha virt. eigenvalues -- 0.55301 0.55939 0.56717 0.57221 0.57248 Alpha virt. eigenvalues -- 0.57280 0.57693 0.57978 0.58488 0.58931 Alpha virt. eigenvalues -- 0.59520 0.59845 0.60623 0.60693 0.61717 Alpha virt. eigenvalues -- 0.62192 0.63010 0.63257 0.63906 0.64202 Alpha virt. eigenvalues -- 0.64310 0.64376 0.64843 0.65580 0.66315 Alpha virt. eigenvalues -- 0.67438 0.68606 0.69735 0.70538 0.71446 Alpha virt. eigenvalues -- 0.71582 0.72017 0.72752 0.73286 0.73708 Alpha virt. eigenvalues -- 0.75073 0.75688 0.76377 0.76793 0.76936 Alpha virt. eigenvalues -- 0.77030 0.77479 0.78766 0.78910 0.79472 Alpha virt. eigenvalues -- 0.80297 0.80520 0.80767 0.81123 0.81436 Alpha virt. eigenvalues -- 0.82072 0.82274 0.83050 0.83864 0.84541 Alpha virt. eigenvalues -- 0.84697 0.85120 0.85809 0.86117 0.86413 Alpha virt. eigenvalues -- 0.86616 0.87535 0.88013 0.88568 0.89069 Alpha virt. eigenvalues -- 0.90263 0.91756 0.91931 0.92966 0.93562 Alpha virt. eigenvalues -- 0.93849 0.95497 0.95648 0.95869 0.97633 Alpha virt. eigenvalues -- 0.98042 0.99367 0.99988 1.00676 1.01581 Alpha virt. eigenvalues -- 1.02622 1.03228 1.04698 1.06182 1.08072 Alpha virt. eigenvalues -- 1.08635 1.10395 1.10755 1.11960 1.12776 Alpha virt. eigenvalues -- 1.14009 1.14854 1.15637 1.16396 1.16907 Alpha virt. eigenvalues -- 1.17646 1.18319 1.19270 1.20002 1.20696 Alpha virt. eigenvalues -- 1.21110 1.22339 1.22999 1.23749 1.25345 Alpha virt. eigenvalues -- 1.26510 1.26941 1.28172 1.28870 1.30275 Alpha virt. eigenvalues -- 1.30576 1.31116 1.31452 1.32668 1.33159 Alpha virt. eigenvalues -- 1.33332 1.33945 1.34557 1.35260 1.35717 Alpha virt. eigenvalues -- 1.36220 1.36681 1.37257 1.38683 1.39783 Alpha virt. eigenvalues -- 1.40770 1.41319 1.41684 1.43191 1.44234 Alpha virt. eigenvalues -- 1.44915 1.46092 1.47550 1.48124 1.48605 Alpha virt. eigenvalues -- 1.49787 1.51118 1.51877 1.53002 1.53998 Alpha virt. eigenvalues -- 1.57386 1.58043 1.59399 1.60265 1.61808 Alpha virt. eigenvalues -- 1.62998 1.63825 1.65128 1.67791 1.69215 Alpha virt. eigenvalues -- 1.70675 1.72117 1.72713 1.73409 1.74389 Alpha virt. eigenvalues -- 1.74672 1.75083 1.75549 1.76867 1.78317 Alpha virt. eigenvalues -- 1.78636 1.78762 1.79095 1.79759 1.80899 Alpha virt. eigenvalues -- 1.80999 1.81423 1.83057 1.84030 1.84481 Alpha virt. eigenvalues -- 1.85488 1.86026 1.86318 1.87502 1.88442 Alpha virt. eigenvalues -- 1.89641 1.90094 1.90667 1.91292 1.91838 Alpha virt. eigenvalues -- 1.91905 1.92149 1.92758 1.93224 1.94759 Alpha virt. eigenvalues -- 1.95160 1.96243 1.96953 1.97104 1.97862 Alpha virt. eigenvalues -- 1.98976 1.99636 2.01571 2.02391 2.03235 Alpha virt. eigenvalues -- 2.04241 2.04394 2.04970 2.05241 2.06644 Alpha virt. eigenvalues -- 2.07884 2.08193 2.08846 2.09606 2.10466 Alpha virt. eigenvalues -- 2.11202 2.11452 2.13337 2.13905 2.14584 Alpha virt. eigenvalues -- 2.17793 2.18875 2.20455 2.21194 2.22450 Alpha virt. 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-0.000008 0.000124 -0.000031 -0.000002 -0.000000 0.000582 35 H -0.027560 -0.000158 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026680 -0.000040 -0.000053 -0.000001 -0.000003 -0.000000 37 H 0.554089 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344956 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518709 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485074 -0.000116 0.000014 41 H 0.000000 0.000002 -0.003806 -0.000116 0.504248 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000014 -0.000000 0.457017 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 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 -0.029968 -0.000000 -0.000018 0.000088 -0.000000 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-0.006951 0.000000 -0.008312 -0.008672 -0.000145 -0.000128 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 0.006104 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365043 -0.000000 0.003752 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034050 -0.037408 0.001444 0.001575 25 C 0.000000 0.404314 0.000000 -0.000000 0.000000 0.000000 26 C 0.001638 -0.000000 0.372029 0.003718 -0.024511 0.000435 27 C -0.000189 -0.000000 0.003892 0.375700 0.000513 -0.024761 28 C 0.000082 -0.000000 -0.028118 0.000478 0.376000 0.003295 29 C 0.000001 -0.000000 0.000546 -0.031728 0.003188 0.376583 30 C -0.000001 0.000000 0.002449 0.002585 -0.036488 -0.037149 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003433 -0.003619 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 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 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 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 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.458889 -0.000000 0.000428 -0.000006 0.000001 0.000000 44 H -0.000000 0.485440 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000428 -0.000000 0.533303 -0.000144 -0.003801 0.000017 46 H -0.000006 -0.000000 -0.000144 0.515013 0.000016 -0.003673 47 H 0.000001 -0.000000 -0.003801 0.000016 0.502349 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003673 -0.000137 0.503868 Mulliken charges: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.618216 5 N -0.264373 6 N -0.486502 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C -0.123405 12 C -0.109124 13 C -0.022272 14 C -0.378930 15 C 0.061945 16 C 0.383401 17 C -0.156317 18 C 0.289016 19 C -0.284060 20 C -0.219451 21 C 0.251401 22 C -0.408117 23 C 0.423351 24 C 0.067409 25 C 0.205868 26 C -0.164640 27 C -0.155698 28 C -0.139175 29 C -0.133308 30 C 0.055587 31 C 0.271722 32 H 0.144714 33 H 0.182292 34 H 0.171028 35 H 0.153611 36 H 0.133321 37 H 0.143846 38 H 0.358938 39 H 0.163441 40 H 0.198318 41 H 0.179638 42 H 0.207682 43 H 0.208906 44 H 0.183608 45 H 0.158209 46 H 0.169013 47 H 0.184285 48 H 0.182982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.259278 5 N -0.264373 6 N -0.486502 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C 0.021308 12 C 0.244195 13 C -0.022272 14 C 0.051848 15 C 0.061945 16 C 0.383401 17 C 0.007124 18 C 0.289016 19 C -0.085742 20 C -0.039813 21 C 0.459083 22 C -0.199212 23 C 0.423351 24 C 0.067409 25 C 0.389476 26 C -0.006430 27 C 0.013315 28 C 0.045110 29 C 0.049674 30 C 0.055587 31 C 0.271722 Electronic spatial extent (au): = 17572.5791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5178 Y= -2.9559 Z= 5.3512 Tot= 8.2352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.1399 YY= -188.2860 ZZ= -166.1661 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6092 YY= 16.2446 ZZ= 38.3646 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -682.2112 YYY= 23.4661 ZZZ= -35.8143 XYY= 10.5482 XXY= -109.3236 XXZ= 237.5033 XZZ= -28.4062 YZZ= 14.7729 YYZ= -38.0020 XYZ= 32.1981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27081.3627 YYYY= -2551.6818 ZZZZ= -1998.9593 XXXY= -52.0520 XXXZ= 1968.9017 YYYX= 541.4938 YYYZ= -38.6636 ZZZX= 119.6809 ZZZY= 54.1084 XXYY= -3837.4768 XXZZ= -3532.8432 YYZZ= -785.2814 XXYZ= 20.0357 YYXZ= 75.2237 ZZXY= 52.4799 N-N= 3.101867956092D+03 E-N=-1.040603592205D+04 KE= 1.783671280454D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0.7621871648,- 1.4556309432,2.5903812415\F,-3.5616655858,-1.0475821174,1.7189098126\F ,-6.9477964672,-0.9926658268,-1.5219836575\O,-0.80776032,0.3985279644, -1.1945128778\N,-2.257175156,1.9967865703,0.8672036599\N,1.6008833576, -1.023177742,0.196056638\N,-2.0308596989,2.7908112349,-0.2149044265\N, -3.938694104,3.4100938038,0.8464069729\N,8.7945344584,0.5867679558,-1. 7358455345\C,-1.5239146204,-0.145690544,-0.1057191157\C,-0.8421785256, -1.5008397802,0.2506453697\C,-1.4284391855,0.8294348749,1.090157851\C, -2.9859154808,-0.3867455075,-0.4849770824\C,-0.7601095251,-2.410687772 1,-0.9702799195\C,0.5174657004,-1.3089132693,0.8580546896\C,-3.9393343 745,-0.8243920419,0.4347775587\C,-3.4392936982,-0.1628545801,-1.786855 1589\C,2.6903506524,-0.8949044441,1.029995173\C,-5.2718532567,-1.03524 02994,0.1212775798\C,-4.7659437946,-0.3617456594,-2.1552785611\C,-3.40 04457524,2.3716516466,1.4698022667\C,2.4183895303,-1.0930806131,2.3649 406114\C,-5.6604483681,-0.7959849762,-1.1888701776\C,3.9985902845,-0.5 765103865,0.4554894078\C,-3.0686736016,3.6181482031,-0.1722043329\C,5. 1383682894,-0.4259625452,1.262438054\C,4.1322493664,-0.4154863351,-0.9 329039463\C,6.3697340932,-0.1273319167,0.7071912643\C,5.3592527686,-0. 1168636094,-1.5006576525\C,6.491202664,0.0297067948,-0.683633346\C,7.7 557207835,0.3357933931,-1.260863086\H,-1.4807420761,-1.9698504959,1.00 77165576\H,-0.3885713676,1.1500838554,1.2002614703\H,-1.7556470362,0.3 688980293,2.0230981778\H,-0.1203419652,-1.9655711509,-1.7337124192\H,- 1.7522803071,-2.5729548661,-1.3990852828\H,-0.3430994573,-3.381672161, -0.6944070464\H,-1.0679251497,1.3345895906,-1.2633590341\H,-2.71802121 86,0.172072048,-2.5246165565\H,-5.9759896864,-1.3707474059,0.872263526 8\H,-5.105990995,-0.1857664735,-3.169055707\H,-3.7841697115,1.87032782 53,2.3477618979\H,3.092612223,-1.0566549103,3.2087557405\H,-3.18926103 73,4.4037170735,-0.9049623497\H,5.0641490507,-0.5427746934,2.339072846 8\H,3.2541200495,-0.5292605412,-1.5590495438\H,7.2429318731,-0.0136569 196,1.3406718262\H,5.4513972135,0.0046086639,-2.5748153799\\Version=ES 64L-G16RevA.03\HF=-1795.2900283\RMSD=6.085e-09\RMSF=2.016e-06\Dipole=- 2.170857,-1.1629531,2.1053389\Quadrupole=-40.600608,12.0774692,28.5231 389,0.029194,20.7897206,-3.6319978\PG=C01 [X(C22H17F2N5O1S1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 1 days 10 hours 39 minutes 32.9 seconds. Elapsed time: 0 days 8 hours 40 minutes 37.0 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 19:51:04 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/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=-53,75=-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-67376.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7621871648,-1.4556309432,2.5903812415 F,0,-3.5616655858,-1.0475821174,1.7189098126 F,0,-6.9477964672,-0.9926658268,-1.5219836575 O,0,-0.80776032,0.3985279644,-1.1945128778 N,0,-2.257175156,1.9967865703,0.8672036599 N,0,1.6008833576,-1.023177742,0.196056638 N,0,-2.0308596989,2.7908112349,-0.2149044265 N,0,-3.938694104,3.4100938038,0.8464069729 N,0,8.7945344584,0.5867679558,-1.7358455345 C,0,-1.5239146204,-0.145690544,-0.1057191157 C,0,-0.8421785256,-1.5008397802,0.2506453697 C,0,-1.4284391855,0.8294348749,1.090157851 C,0,-2.9859154808,-0.3867455075,-0.4849770824 C,0,-0.7601095251,-2.4106877721,-0.9702799195 C,0,0.5174657004,-1.3089132693,0.8580546896 C,0,-3.9393343745,-0.8243920419,0.4347775587 C,0,-3.4392936982,-0.1628545801,-1.7868551589 C,0,2.6903506524,-0.8949044441,1.029995173 C,0,-5.2718532567,-1.0352402994,0.1212775798 C,0,-4.7659437946,-0.3617456594,-2.1552785611 C,0,-3.4004457524,2.3716516466,1.4698022667 C,0,2.4183895303,-1.0930806131,2.3649406114 C,0,-5.6604483681,-0.7959849762,-1.1888701776 C,0,3.9985902845,-0.5765103865,0.4554894078 C,0,-3.0686736016,3.6181482031,-0.1722043329 C,0,5.1383682894,-0.4259625452,1.262438054 C,0,4.1322493664,-0.4154863351,-0.9329039463 C,0,6.3697340932,-0.1273319167,0.7071912643 C,0,5.3592527686,-0.1168636094,-1.5006576525 C,0,6.491202664,0.0297067948,-0.683633346 C,0,7.7557207835,0.3357933931,-1.260863086 H,0,-1.4807420761,-1.9698504959,1.0077165576 H,0,-0.3885713676,1.1500838554,1.2002614703 H,0,-1.7556470362,0.3688980293,2.0230981778 H,0,-0.1203419652,-1.9655711509,-1.7337124192 H,0,-1.7522803071,-2.5729548661,-1.3990852828 H,0,-0.3430994573,-3.381672161,-0.6944070464 H,0,-1.0679251497,1.3345895906,-1.2633590341 H,0,-2.7180212186,0.172072048,-2.5246165565 H,0,-5.9759896864,-1.3707474059,0.8722635268 H,0,-5.105990995,-0.1857664735,-3.169055707 H,0,-3.7841697115,1.8703278253,2.3477618979 H,0,3.092612223,-1.0566549103,3.2087557405 H,0,-3.1892610373,4.4037170735,-0.9049623497 H,0,5.0641490507,-0.5427746934,2.3390728468 H,0,3.2541200495,-0.5292605412,-1.5590495438 H,0,7.2429318731,-0.0136569196,1.3406718262 H,0,5.4513972135,0.0046086639,-2.5748153799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7103 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3442 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4123 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4489 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3456 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3014 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.378 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3279 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3254 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3557 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1695 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5015 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3873 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4046 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0855 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4049 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4037 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4233 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2669 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8214 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8179 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5589 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9046 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7638 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.0018 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2998 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8328 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7828 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7492 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1578 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.745 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5022 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0594 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1804 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9775 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5755 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2167 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6317 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7219 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8506 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4719 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7535 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8393 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.628 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0757 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2934 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3897 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7232 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4125 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5638 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.3957 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2831 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8423 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9778 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1795 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.188 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7791 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2437 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8802 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8752 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6608 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2949 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0438 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1921 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0535 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7543 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3849 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5861 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.029 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6505 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.406 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9406 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4639 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.554 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9779 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4922 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4012 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1065 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5358 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8737 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5905 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.4746 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2075 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.316 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9866 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1852 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8282 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9687 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8034 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2279 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8962 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3144 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7894 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8997 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3579 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7423 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6581 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.154 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1878 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0348 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0329 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4592 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3147 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3716 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.6981 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.0102 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.1171 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.514 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1334 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9082 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4319 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0648 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7868 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7675 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7358 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0137 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2958 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2867 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3604 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2221 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4059 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3569 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.111 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8781 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2629 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2447 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0442 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5711 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4759 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.972 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.4996 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.8107 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.9971 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.4954 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1851 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.0071 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.623 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -170.0667 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8745 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.3994 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1557 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5715 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.8139 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.6311 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7847 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3822 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9373 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6469 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0568 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3035 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.2335 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.4062 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.4421 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.9181 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.9982 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2508 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1636 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2173 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5337 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6209 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4772 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2738 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.639 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 101.9949 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7521 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4265 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8265 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.2038 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0493 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0197 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2162 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4085 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1727 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3675 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9742 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0315 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6268 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4584 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4177 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2096 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6665 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.061 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9287 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7127 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.277 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2361 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.49 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5127 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2587 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.5554 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.468 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.7065 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.2702 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9796 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.106 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1452 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7692 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.891 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0226 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1191 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9672 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.884 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1514 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.093 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8716 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8683 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1277 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.109 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.895 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0122 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9877 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9529 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0472 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.044 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.948 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9601 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.048 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0547 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9429 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9455 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0569 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0389 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9691 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0333 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 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410094 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419836 6.053674 2.984277 0.000000 6 N 2.573561 5.382526 8.719663 3.123539 4.945224 7 N 5.805429 4.562485 6.340301 2.859829 1.361122 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619384 11.441342 10 C 3.769770 2.880123 5.669362 1.412276 2.464642 11 C 2.837322 3.123596 6.378011 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835609 14 C 3.988462 4.115643 6.372020 2.818554 5.004336 15 C 1.755668 4.177161 7.841858 2.980707 4.315828 16 C 5.210508 1.356998 3.592781 3.735890 3.312960 17 C 6.203540 3.617749 3.615015 2.755175 3.620149 18 C 2.543036 6.291710 9.970759 4.342601 5.732922 19 C 6.533211 2.340368 2.347532 4.869817 4.340262 20 C 7.367367 4.114607 2.357881 4.143465 4.581702 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015022 10.141188 5.030174 5.800983 23 C 7.481184 3.594910 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131351 5.174380 6.776870 25 C 6.931855 5.058497 6.174877 4.064824 2.089907 26 C 4.687709 8.734149 12.415697 6.486358 7.792303 27 C 4.985254 8.162597 11.110696 5.013457 7.062874 28 C 6.062620 10.025125 13.530508 7.443751 8.886003 29 C 6.297770 9.529671 12.338191 6.196080 8.251319 30 C 6.763654 10.391964 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792845 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894516 7.417913 2.544700 2.078344 34 H 3.160729 2.315308 6.432719 3.354458 2.058554 35 H 4.442599 4.960445 6.899675 2.520366 5.199144 36 H 4.846318 3.914400 5.431925 3.124688 5.125770 37 H 3.964988 4.650940 7.072076 3.841345 5.918626 38 H 5.097642 4.559321 6.328972 0.973980 2.528264 39 H 6.397224 4.495198 4.500321 2.338708 3.878970 40 H 6.954291 2.578799 2.611470 5.840590 5.016960 41 H 8.319807 5.198064 2.599265 4.766026 5.400989 42 H 5.638282 2.993186 5.760225 4.855195 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605169 4.668718 3.130922 45 H 4.404922 8.662800 12.625252 6.917485 7.887811 46 H 4.928049 7.580805 10.212503 4.182410 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483710 6.421640 8.674005 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269301 0.000000 9 N 7.620550 11.151692 13.295650 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558265 12 C 3.661746 2.431686 3.608406 10.609165 1.545997 13 C 4.680553 3.328954 4.134774 11.886606 1.529507 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301415 4.944992 6.490495 8.878727 2.539524 16 C 5.548920 4.139331 4.254446 12.994399 2.566520 17 C 5.484112 3.630270 4.466479 12.256879 2.548566 18 C 1.377986 6.117524 7.906387 6.863402 4.428453 19 C 6.873154 5.025508 4.697246 14.280864 3.858739 20 C 6.819293 4.602646 4.890934 13.600080 3.841631 21 C 6.177426 2.211266 1.325404 12.734973 3.512926 22 C 2.318892 6.444846 7.937067 7.764893 4.747996 23 C 7.395713 5.194962 4.979748 14.531267 4.325160 24 C 2.452716 6.938483 8.890799 5.399652 5.567641 25 C 6.594110 1.327918 1.355652 12.343822 4.069052 26 C 3.742678 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107203 4.835921 5.722693 28 C 4.879112 8.940682 10.899379 3.515398 7.935417 29 C 4.222036 8.044967 10.217630 3.514480 7.023153 30 C 5.079138 8.970449 11.070266 2.592837 8.037839 31 C 6.469269 10.143880 12.274007 1.169500 9.363643 32 H 3.324364 4.945840 5.917039 10.938224 2.137560 33 H 3.112784 2.718785 4.223296 9.657509 2.161856 34 H 4.067217 3.309088 3.924177 11.201940 2.202354 35 H 2.752223 5.346029 7.080579 9.273050 2.816442 36 H 4.023679 5.499989 6.754222 11.015106 2.759811 37 H 3.183471 6.417009 7.837761 10.016460 3.494632 38 H 3.848571 2.036438 4.123123 9.902050 1.933723 39 H 5.242482 3.558758 4.831007 11.546994 2.716234 40 H 7.614924 5.836485 5.196892 15.126218 4.719977 41 H 7.550325 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238618 2.156113 13.287106 3.897775 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148542 12.604397 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008883 47 H 5.844826 9.812648 11.704492 3.497562 8.886342 48 H 4.853919 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525461 2.527029 0.000000 14 C 1.524866 3.897494 3.047306 0.000000 15 C 1.501471 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077217 1.395167 3.820732 4.502998 17 C 3.561828 3.647654 1.396626 3.591320 4.895400 18 C 3.667875 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805279 2.441113 4.652859 6.155625 21 C 4.798673 2.532069 3.406135 5.982988 5.410252 22 C 3.907405 4.485446 6.150403 4.791935 2.435323 23 C 5.077869 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050093 5.295493 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310174 6.611823 4.721850 27 C 5.227209 6.046806 7.132302 5.283692 4.131877 28 C 7.355722 7.865976 9.434868 7.672177 5.972264 29 C 6.590918 7.326702 8.411081 6.556640 5.516104 30 C 7.549432 8.155160 9.488344 7.656319 6.313021 31 C 8.920860 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645733 2.150841 2.109993 33 H 2.852179 1.093738 3.456598 4.186691 2.642854 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501934 1.090991 2.748682 36 H 2.167793 4.228175 2.671509 1.092981 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728926 38 H 3.222240 2.433967 2.692129 3.769317 3.741920 39 H 3.744262 3.893808 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427959 5.628663 6.493765 41 H 5.621732 5.718035 3.426279 5.354585 7.007306 42 H 4.941455 2.866094 3.708908 6.203341 5.552555 43 H 4.942701 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337517 6.752514 8.532476 6.954344 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292700 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701082 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785505 0.000000 19 C 1.385044 2.785732 8.015120 0.000000 20 C 2.757846 1.391148 8.125673 2.427395 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741019 22 C 6.649690 7.239833 1.376705 8.011068 8.519500 23 C 2.366278 2.385785 8.641122 1.387349 1.386596 24 C 7.941821 7.779546 1.463872 9.287801 9.147639 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124059 9.107343 2.503343 10.490290 10.477610 27 C 8.196842 7.623734 2.482315 9.483277 8.981922 28 C 10.336198 10.121193 3.772431 11.691627 11.500087 29 C 9.524192 8.803320 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218452 5.693911 13.172233 12.572932 32 H 2.772185 3.861449 4.307438 4.003972 4.835606 33 H 4.134300 4.466943 3.700098 5.457682 5.718974 34 H 2.952151 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347197 2.967316 5.334159 4.130794 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853029 4.935054 5.020590 4.165143 39 H 3.352993 1.084759 6.559283 3.870454 2.148339 40 H 2.153570 3.868429 8.680827 1.082753 3.412962 41 H 3.841425 2.165383 8.883572 3.402265 1.083672 42 H 3.308338 4.620371 7.162572 3.951299 5.120879 43 H 7.562881 8.271687 2.221480 8.916124 9.540056 44 H 5.448912 4.657663 8.147962 5.913765 5.172896 45 H 9.206974 9.459184 2.733605 10.582726 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647485 12.615483 12.512231 48 H 9.895996 8.927111 4.628948 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831141 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800465 0.000000 25 C 2.088064 7.664244 5.218762 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113501 4.392485 12.197026 2.426404 10.192424 29 C 9.578552 4.954243 11.045009 2.426765 9.313702 30 C 10.390703 5.209824 12.190146 2.806816 10.223977 31 C 11.664532 6.608724 13.464015 4.230153 11.363386 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261329 3.777207 6.106375 4.773154 3.893321 34 H 2.650004 4.435856 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688371 4.867001 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203547 3.373311 7.386087 4.187152 40 H 4.582142 8.530579 2.162912 10.014827 5.867920 41 H 5.564915 9.384276 2.144977 9.807314 5.253717 42 H 1.081380 6.874142 4.810136 8.374907 3.149133 43 H 7.545664 1.080707 9.799139 2.937994 8.440742 44 H 3.132634 8.506045 5.764050 8.849785 1.081015 45 H 8.994380 2.702508 11.292807 2.164357 9.474312 46 H 7.865906 4.051424 8.926237 2.148217 7.687786 47 H 10.908156 5.048811 13.172238 3.409707 11.036667 48 H 10.015835 5.899597 11.226527 3.410439 9.561476 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383380 2.789137 0.000000 29 C 2.789091 1.384578 2.428123 0.000000 30 C 2.413501 2.413502 1.404923 1.403682 0.000000 31 C 3.714546 3.715040 2.451261 2.450604 1.423337 32 H 6.801551 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238246 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954534 8.686310 35 H 6.245106 4.596585 7.173439 5.787745 6.985436 36 H 7.692485 6.284877 8.739828 7.524401 8.674141 37 H 6.527783 5.374373 7.590609 6.620108 7.638410 38 H 6.928006 5.496706 7.831926 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648635 12.641716 41 H 11.164351 9.507798 12.112843 10.597624 11.862489 42 H 9.276991 8.868901 10.477780 10.117383 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700646 9.688529 10.625080 45 H 1.085493 3.404478 2.130770 3.874534 3.391308 46 H 3.394386 1.084488 3.873557 2.145941 3.399633 47 H 2.145997 3.873882 1.084755 3.410579 2.159812 48 H 3.874002 2.147674 3.410619 1.084924 2.158331 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546912 3.311178 0.000000 34 H 10.062386 2.564433 1.776572 0.000000 35 H 8.219016 3.060415 4.288060 4.715675 0.000000 36 H 9.943943 2.496029 4.741026 4.512854 1.773165 37 H 8.929239 2.486905 4.912092 4.842200 1.770627 38 H 8.879996 4.030822 2.562224 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000799 4.537017 6.138519 4.707662 6.436889 41 H 13.012949 5.811266 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655899 2.544524 6.692995 43 H 6.607646 5.156944 4.585017 5.190723 5.964662 44 H 11.681922 6.870207 4.781418 5.187345 7.118492 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593652 5.575169 4.868593 6.223844 3.671579 47 H 2.674519 8.946510 7.721001 9.032523 8.214597 48 H 2.673212 8.049073 7.047592 8.556577 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380133 0.000000 40 H 4.944092 6.182858 5.997402 4.953125 0.000000 41 H 4.480942 6.246826 4.716899 2.499150 4.300388 42 H 6.157126 6.977052 4.550296 5.268853 4.181595 43 H 6.855972 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.291999 3.748074 4.555455 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167888 46 H 5.409835 4.671600 4.716084 6.090210 9.581978 47 H 9.745261 8.545931 8.813007 10.686231 13.296653 48 H 7.740746 6.969865 6.781617 8.171289 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171471 2.215260 10.154325 0.000000 46 H 8.520655 8.399924 4.799604 8.141207 4.297877 47 H 13.147744 11.232123 4.669340 11.549317 2.454356 48 H 10.575813 10.630540 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958311 0.000000 48 H 2.478875 4.305923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935698 0.0605567 0.0594153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8679560917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67376.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 183. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 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 0.13653259D+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= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 7.77D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.86D+02 3.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.74D-02 1.01D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.39D-05 4.02D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.41D-08 1.63D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.84D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.15D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 385.11 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 -- -88.58363 -24.54662 -24.53742 -18.99370 -14.29183 Alpha occ. eigenvalues -- -14.23004 -14.20035 -14.19671 -14.19517 -10.16452 Alpha occ. eigenvalues -- -10.16137 -10.15263 -10.13816 -10.13730 -10.12240 Alpha occ. eigenvalues -- -10.12050 -10.11401 -10.11313 -10.11252 -10.10312 Alpha occ. eigenvalues -- -10.09940 -10.09644 -10.09218 -10.09148 -10.08612 Alpha occ. eigenvalues -- -10.08482 -10.08416 -10.08254 -10.08076 -10.07735 Alpha occ. eigenvalues -- -10.05923 -7.93769 -5.84907 -5.84501 -5.84117 Alpha occ. eigenvalues -- -1.21769 -1.21162 -1.05699 -1.01337 -0.94115 Alpha occ. eigenvalues -- -0.88503 -0.87249 -0.84553 -0.84319 -0.82156 Alpha occ. eigenvalues -- -0.79435 -0.77607 -0.76732 -0.74081 -0.73369 Alpha occ. eigenvalues -- -0.73263 -0.71192 -0.69655 -0.64138 -0.62761 Alpha occ. eigenvalues -- -0.60647 -0.60353 -0.60044 -0.59327 -0.57574 Alpha occ. eigenvalues -- -0.56590 -0.55486 -0.53045 -0.52610 -0.51127 Alpha occ. eigenvalues -- -0.50998 -0.50450 -0.48492 -0.48239 -0.46566 Alpha occ. eigenvalues -- -0.46250 -0.44792 -0.44310 -0.43885 -0.43207 Alpha occ. eigenvalues -- -0.42594 -0.42255 -0.41781 -0.41118 -0.40843 Alpha occ. eigenvalues -- -0.40379 -0.40124 -0.39967 -0.39573 -0.39084 Alpha occ. eigenvalues -- -0.38126 -0.37453 -0.37266 -0.36133 -0.35615 Alpha occ. eigenvalues -- -0.34629 -0.34255 -0.33943 -0.33384 -0.33317 Alpha occ. eigenvalues -- -0.33054 -0.32816 -0.32768 -0.32608 -0.31787 Alpha occ. eigenvalues -- -0.30738 -0.29978 -0.28171 -0.27873 -0.26330 Alpha occ. eigenvalues -- -0.26157 -0.26045 -0.25421 -0.25205 -0.24656 Alpha occ. eigenvalues -- -0.24283 -0.22902 -0.21175 Alpha virt. eigenvalues -- -0.08877 -0.05734 -0.04237 -0.04109 -0.03459 Alpha virt. eigenvalues -- -0.03062 -0.00969 0.00145 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05898 0.06815 0.07638 0.08083 0.09021 Alpha virt. eigenvalues -- 0.10328 0.10809 0.10870 0.11554 0.11849 Alpha virt. eigenvalues -- 0.12694 0.12817 0.13561 0.13778 0.14584 Alpha virt. eigenvalues -- 0.14804 0.15096 0.15329 0.15659 0.16567 Alpha virt. eigenvalues -- 0.17060 0.17513 0.18095 0.18683 0.19331 Alpha virt. eigenvalues -- 0.19769 0.20095 0.20329 0.21026 0.22057 Alpha virt. eigenvalues -- 0.22857 0.23226 0.23977 0.24762 0.25308 Alpha virt. eigenvalues -- 0.27302 0.28568 0.28808 0.29473 0.30621 Alpha virt. eigenvalues -- 0.31618 0.31864 0.32359 0.33817 0.34893 Alpha virt. eigenvalues -- 0.36344 0.37281 0.37716 0.38436 0.39063 Alpha virt. eigenvalues -- 0.40539 0.41777 0.42966 0.44003 0.46726 Alpha virt. eigenvalues -- 0.47444 0.48620 0.49201 0.49786 0.50322 Alpha virt. eigenvalues -- 0.50471 0.50891 0.51117 0.51997 0.52695 Alpha virt. eigenvalues -- 0.52869 0.53502 0.54137 0.54414 0.55097 Alpha virt. eigenvalues -- 0.55301 0.55939 0.56717 0.57221 0.57248 Alpha virt. eigenvalues -- 0.57280 0.57693 0.57978 0.58488 0.58931 Alpha virt. eigenvalues -- 0.59520 0.59845 0.60623 0.60693 0.61717 Alpha virt. eigenvalues -- 0.62192 0.63010 0.63257 0.63906 0.64202 Alpha virt. eigenvalues -- 0.64310 0.64376 0.64843 0.65580 0.66315 Alpha virt. eigenvalues -- 0.67438 0.68606 0.69735 0.70538 0.71446 Alpha virt. eigenvalues -- 0.71582 0.72017 0.72752 0.73286 0.73708 Alpha virt. eigenvalues -- 0.75073 0.75688 0.76377 0.76793 0.76936 Alpha virt. eigenvalues -- 0.77030 0.77479 0.78766 0.78910 0.79472 Alpha virt. eigenvalues -- 0.80297 0.80520 0.80767 0.81123 0.81436 Alpha virt. eigenvalues -- 0.82072 0.82274 0.83050 0.83864 0.84541 Alpha virt. eigenvalues -- 0.84697 0.85120 0.85809 0.86117 0.86413 Alpha virt. eigenvalues -- 0.86616 0.87535 0.88013 0.88568 0.89069 Alpha virt. eigenvalues -- 0.90263 0.91756 0.91931 0.92966 0.93562 Alpha virt. eigenvalues -- 0.93849 0.95497 0.95648 0.95869 0.97633 Alpha virt. eigenvalues -- 0.98042 0.99367 0.99988 1.00676 1.01581 Alpha virt. eigenvalues -- 1.02622 1.03228 1.04698 1.06182 1.08072 Alpha virt. eigenvalues -- 1.08635 1.10395 1.10755 1.11960 1.12776 Alpha virt. eigenvalues -- 1.14009 1.14854 1.15637 1.16396 1.16907 Alpha virt. eigenvalues -- 1.17646 1.18319 1.19270 1.20002 1.20696 Alpha virt. eigenvalues -- 1.21110 1.22339 1.22999 1.23749 1.25345 Alpha virt. eigenvalues -- 1.26510 1.26941 1.28172 1.28870 1.30275 Alpha virt. eigenvalues -- 1.30576 1.31116 1.31452 1.32668 1.33159 Alpha virt. eigenvalues -- 1.33332 1.33945 1.34557 1.35260 1.35717 Alpha virt. eigenvalues -- 1.36220 1.36681 1.37257 1.38683 1.39783 Alpha virt. eigenvalues -- 1.40770 1.41319 1.41684 1.43191 1.44234 Alpha virt. eigenvalues -- 1.44915 1.46092 1.47550 1.48124 1.48605 Alpha virt. eigenvalues -- 1.49787 1.51118 1.51877 1.53002 1.53998 Alpha virt. eigenvalues -- 1.57386 1.58043 1.59399 1.60265 1.61808 Alpha virt. eigenvalues -- 1.62998 1.63825 1.65128 1.67791 1.69215 Alpha virt. eigenvalues -- 1.70675 1.72117 1.72713 1.73409 1.74389 Alpha virt. eigenvalues -- 1.74672 1.75083 1.75549 1.76867 1.78317 Alpha virt. eigenvalues -- 1.78636 1.78762 1.79095 1.79759 1.80899 Alpha virt. eigenvalues -- 1.80999 1.81423 1.83057 1.84030 1.84481 Alpha virt. eigenvalues -- 1.85488 1.86026 1.86318 1.87502 1.88442 Alpha virt. eigenvalues -- 1.89641 1.90094 1.90667 1.91292 1.91838 Alpha virt. eigenvalues -- 1.91905 1.92149 1.92758 1.93224 1.94759 Alpha virt. eigenvalues -- 1.95160 1.96243 1.96953 1.97104 1.97862 Alpha virt. eigenvalues -- 1.98976 1.99636 2.01571 2.02391 2.03235 Alpha virt. eigenvalues -- 2.04241 2.04394 2.04970 2.05241 2.06644 Alpha virt. eigenvalues -- 2.07884 2.08193 2.08846 2.09606 2.10466 Alpha virt. eigenvalues -- 2.11202 2.11452 2.13337 2.13905 2.14584 Alpha virt. eigenvalues -- 2.17793 2.18875 2.20455 2.21194 2.22450 Alpha virt. eigenvalues -- 2.23819 2.24262 2.24562 2.25973 2.26351 Alpha virt. eigenvalues -- 2.26710 2.27214 2.27985 2.28984 2.30290 Alpha virt. eigenvalues -- 2.30607 2.30984 2.31739 2.32854 2.33296 Alpha virt. eigenvalues -- 2.35130 2.35739 2.36667 2.37813 2.38654 Alpha virt. eigenvalues -- 2.39725 2.40339 2.41367 2.41729 2.42290 Alpha virt. eigenvalues -- 2.43083 2.45321 2.46627 2.47202 2.48407 Alpha virt. eigenvalues -- 2.48928 2.49387 2.49556 2.50473 2.51181 Alpha virt. eigenvalues -- 2.52132 2.53940 2.55038 2.55874 2.57518 Alpha virt. eigenvalues -- 2.57949 2.58216 2.59580 2.60166 2.60257 Alpha virt. eigenvalues -- 2.61099 2.61782 2.62069 2.62494 2.63019 Alpha virt. eigenvalues -- 2.63740 2.66021 2.66473 2.67661 2.67969 Alpha virt. eigenvalues -- 2.70105 2.70775 2.71152 2.71969 2.73077 Alpha virt. eigenvalues -- 2.74552 2.75946 2.77931 2.78438 2.79183 Alpha virt. eigenvalues -- 2.81027 2.82071 2.82228 2.83074 2.85050 Alpha virt. eigenvalues -- 2.85947 2.86235 2.87203 2.89771 2.92881 Alpha virt. eigenvalues -- 2.93434 2.95527 2.96173 2.97157 2.98034 Alpha virt. eigenvalues -- 3.00967 3.01841 3.05607 3.08481 3.09831 Alpha virt. eigenvalues -- 3.10839 3.11536 3.13275 3.15263 3.16881 Alpha virt. eigenvalues -- 3.18019 3.22952 3.23367 3.25056 3.25404 Alpha virt. eigenvalues -- 3.30851 3.31262 3.32321 3.35953 3.37067 Alpha virt. eigenvalues -- 3.41196 3.42291 3.44388 3.46873 3.47651 Alpha virt. eigenvalues -- 3.50825 3.51197 3.51807 3.52923 3.54907 Alpha virt. eigenvalues -- 3.57702 3.59229 3.62543 3.80724 3.86339 Alpha virt. eigenvalues -- 3.89864 4.03637 4.11663 4.14317 4.16195 Alpha virt. eigenvalues -- 4.17145 4.17734 4.21872 4.22951 4.23249 Alpha virt. eigenvalues -- 4.25085 4.26992 4.31291 4.36356 4.40973 Alpha virt. eigenvalues -- 4.44015 4.44927 4.49682 4.51332 4.52269 Alpha virt. eigenvalues -- 4.52702 4.56978 4.60489 4.68688 4.72943 Alpha virt. eigenvalues -- 4.72975 4.84719 4.95793 5.00338 5.34880 Alpha virt. eigenvalues -- 5.75610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.387101 -0.000070 -0.000000 0.000080 0.000088 -0.080822 2 F -0.000070 9.159399 -0.000001 0.000015 -0.001157 -0.000000 3 F -0.000000 -0.000001 9.139203 0.000000 -0.000000 -0.000000 4 O 0.000080 0.000015 0.000000 8.276805 -0.003645 0.002184 5 N 0.000088 -0.001157 -0.000000 -0.003645 6.763372 0.000004 6 N -0.080822 -0.000000 -0.000000 0.002184 0.000004 6.929759 7 N -0.000002 -0.000005 0.000000 -0.011849 0.253925 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000012 -0.082466 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003176 -0.000341 0.000000 0.208785 -0.040551 -0.002748 11 C -0.064351 -0.004883 -0.000000 -0.065475 0.003435 -0.061336 12 C 0.002913 -0.000241 -0.000000 -0.045170 0.230367 -0.001706 13 C -0.000265 -0.053473 0.000066 -0.052669 -0.011960 -0.000025 14 C 0.004088 0.000078 -0.000000 -0.001742 -0.000082 -0.004605 15 C 0.272245 -0.000001 0.000000 -0.000176 0.000402 0.435350 16 C -0.000031 0.242236 0.002944 0.002584 0.000566 -0.000000 17 C 0.000003 0.002996 0.003031 -0.005366 0.000607 0.000002 18 C -0.088373 0.000000 -0.000000 0.000249 -0.000003 0.421812 19 C -0.000000 -0.034618 -0.032232 -0.000065 -0.000019 0.000000 20 C -0.000000 -0.000021 -0.036717 0.000858 0.000004 0.000000 21 C 0.000001 0.000430 0.000000 -0.000161 0.374787 -0.000000 22 C 0.310376 0.000000 0.000000 -0.000010 -0.000001 -0.114797 23 C -0.000000 0.002379 0.256166 -0.000011 0.000027 0.000000 24 C 0.002639 0.000000 -0.000000 0.000006 -0.000000 -0.062021 25 C 0.000000 -0.000001 0.000000 0.000220 -0.112878 -0.000000 26 C 0.000259 0.000000 0.000000 -0.000000 0.000000 0.004402 27 C 0.000116 -0.000000 0.000000 -0.000018 0.000000 -0.007882 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000657 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000003 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003958 0.010768 0.000000 0.003093 -0.000018 0.003214 33 H -0.003810 0.000183 0.000000 -0.000435 -0.035233 0.000785 34 H -0.000292 0.008124 0.000000 0.003488 -0.032321 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0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004566 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003610 0.000000 -0.000010 0.014728 0.000001 -0.000004 7 N 0.000000 -0.045439 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038396 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002801 -0.000000 -0.000001 -0.000328 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006951 0.000000 -0.008312 -0.008672 -0.000145 -0.000128 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 0.006104 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365043 -0.000000 0.003752 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034050 -0.037408 0.001444 0.001575 25 C 0.000000 0.404314 0.000000 -0.000000 0.000000 0.000000 26 C 0.001638 -0.000000 0.372029 0.003718 -0.024511 0.000435 27 C -0.000189 -0.000000 0.003892 0.375700 0.000513 -0.024761 28 C 0.000082 -0.000000 -0.028118 0.000478 0.376000 0.003295 29 C 0.000001 -0.000000 0.000546 -0.031728 0.003188 0.376583 30 C -0.000001 0.000000 0.002449 0.002585 -0.036488 -0.037149 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003433 -0.003619 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 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 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 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 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.458889 -0.000000 0.000428 -0.000006 0.000001 0.000000 44 H -0.000000 0.485440 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000428 -0.000000 0.533303 -0.000144 -0.003801 0.000017 46 H -0.000006 -0.000000 -0.000144 0.515013 0.000016 -0.003673 47 H 0.000001 -0.000000 -0.003801 0.000016 0.502349 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003673 -0.000137 0.503868 Mulliken charges: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.618216 5 N -0.264374 6 N -0.486502 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C -0.123405 12 C -0.109124 13 C -0.022273 14 C -0.378930 15 C 0.061946 16 C 0.383400 17 C -0.156317 18 C 0.289015 19 C -0.284060 20 C -0.219451 21 C 0.251402 22 C -0.408117 23 C 0.423351 24 C 0.067408 25 C 0.205868 26 C -0.164640 27 C -0.155698 28 C -0.139174 29 C -0.133307 30 C 0.055587 31 C 0.271723 32 H 0.144714 33 H 0.182292 34 H 0.171028 35 H 0.153611 36 H 0.133321 37 H 0.143846 38 H 0.358938 39 H 0.163441 40 H 0.198318 41 H 0.179638 42 H 0.207682 43 H 0.208905 44 H 0.183608 45 H 0.158209 46 H 0.169013 47 H 0.184285 48 H 0.182982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.259278 5 N -0.264374 6 N -0.486502 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C 0.021308 12 C 0.244196 13 C -0.022273 14 C 0.051848 15 C 0.061946 16 C 0.383400 17 C 0.007124 18 C 0.289015 19 C -0.085743 20 C -0.039813 21 C 0.459084 22 C -0.199211 23 C 0.423351 24 C 0.067408 25 C 0.389476 26 C -0.006431 27 C 0.013315 28 C 0.045111 29 C 0.049674 30 C 0.055587 31 C 0.271723 APT charges: 1 1 S -0.226871 2 F -0.681517 3 F -0.734208 4 O -0.897641 5 N -0.310648 6 N -0.666556 7 N -0.422978 8 N -0.625831 9 N -0.672707 10 C 0.719652 11 C 0.081234 12 C 0.318880 13 C -0.261927 14 C 0.017029 15 C 0.501412 16 C 0.765406 17 C 0.062873 18 C 0.094842 19 C -0.276451 20 C -0.208195 21 C 0.404700 22 C -0.022433 23 C 0.892412 24 C 0.455976 25 C 0.338361 26 C -0.230765 27 C -0.254406 28 C 0.130989 29 C 0.157904 30 C -0.248410 31 C 0.609405 32 H -0.018828 33 H -0.027588 34 H 0.040950 35 H 0.028488 36 H -0.016991 37 H -0.023511 38 H 0.476659 39 H 0.099991 40 H 0.090178 41 H 0.056006 42 H 0.101859 43 H 0.112546 44 H 0.059084 45 H 0.041647 46 H 0.086843 47 H 0.043185 48 H 0.039948 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.226871 2 F -0.681517 3 F -0.734208 4 O -0.420982 5 N -0.310648 6 N -0.666556 7 N -0.422978 8 N -0.625831 9 N -0.672707 10 C 0.719652 11 C 0.062407 12 C 0.332241 13 C -0.261927 14 C 0.005016 15 C 0.501412 16 C 0.765406 17 C 0.162864 18 C 0.094842 19 C -0.186272 20 C -0.152189 21 C 0.506559 22 C 0.090113 23 C 0.892412 24 C 0.455976 25 C 0.397445 26 C -0.189118 27 C -0.167563 28 C 0.174174 29 C 0.197852 30 C -0.248410 31 C 0.609405 Electronic spatial extent (au): = 17572.5791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5178 Y= -2.9559 Z= 5.3512 Tot= 8.2352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.1399 YY= -188.2860 ZZ= -166.1660 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6092 YY= 16.2446 ZZ= 38.3646 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -682.2118 YYY= 23.4661 ZZZ= -35.8142 XYY= 10.5482 XXY= -109.3237 XXZ= 237.5034 XZZ= -28.4062 YZZ= 14.7728 YYZ= -38.0020 XYZ= 32.1981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27081.3681 YYYY= -2551.6818 ZZZZ= -1998.9591 XXXY= -52.0527 XXXZ= 1968.9032 YYYX= 541.4938 YYYZ= -38.6636 ZZZX= 119.6811 ZZZY= 54.1083 XXYY= -3837.4769 XXZZ= -3532.8432 YYZZ= -785.2814 XXYZ= 20.0360 YYXZ= 75.2237 ZZXY= 52.4798 N-N= 3.101867956092D+03 E-N=-1.040603592823D+04 KE= 1.783671281303D+03 Exact polarizability: 538.990 43.990 223.376 -50.533 -49.475 392.961 Approx polarizability: 716.773 67.488 289.015 -90.076 -83.440 595.395 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0015 0.0016 1.0221 4.5342 6.2761 Low frequencies --- 11.5698 22.0790 23.6410 Diagonal vibrational polarizability: 70.1268060 205.2759448 81.8946473 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 -- 11.3562 21.9666 23.5748 Red. masses -- 9.1480 5.8140 4.6710 Frc consts -- 0.0007 0.0017 0.0015 IR Inten -- 0.5798 0.4580 0.1496 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.08 0.01 -0.03 0.03 2 9 -0.04 -0.06 -0.04 0.08 -0.05 0.00 -0.04 -0.02 -0.02 3 9 0.07 -0.10 -0.16 -0.07 0.00 0.16 0.02 0.08 -0.08 4 8 0.01 0.13 0.09 -0.06 0.03 -0.09 0.04 -0.03 0.05 5 7 -0.12 -0.00 0.11 -0.00 -0.00 -0.02 0.03 -0.02 0.03 6 7 0.03 0.04 0.01 0.02 0.02 -0.07 -0.01 -0.05 0.02 7 7 -0.12 0.04 0.14 -0.05 0.01 -0.03 0.07 -0.02 0.04 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.05 0.01 0.00 9 7 0.07 -0.25 -0.09 0.11 -0.08 0.14 -0.08 0.08 -0.07 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.07 0.01 -0.03 0.03 11 6 0.02 0.07 0.02 0.01 0.01 -0.11 -0.01 -0.04 0.04 12 6 -0.08 0.02 0.09 0.02 0.00 -0.06 -0.00 -0.04 0.04 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.06 -0.14 -0.03 -0.05 0.05 15 6 0.02 0.09 0.02 0.01 0.01 -0.09 -0.01 -0.05 0.03 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.09 0.03 0.01 0.04 0.02 -0.00 18 6 0.03 0.07 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.03 0.08 -0.01 0.03 -0.05 20 6 0.07 0.01 -0.07 -0.10 0.03 0.07 0.05 0.04 -0.03 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.05 0.00 -0.01 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.11 0.02 0.05 -0.06 24 6 0.04 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.00 25 6 -0.16 0.00 0.14 -0.06 -0.01 0.01 0.08 0.00 0.03 26 6 0.04 0.03 -0.03 -0.04 0.17 0.04 -0.05 0.22 0.00 27 6 0.04 -0.08 -0.03 0.09 -0.14 -0.02 -0.00 -0.21 -0.02 28 6 0.05 -0.03 -0.05 -0.02 0.15 0.08 -0.07 0.24 -0.01 29 6 0.05 -0.15 -0.05 0.11 -0.17 0.02 -0.02 -0.19 -0.04 30 6 0.05 -0.12 -0.06 0.06 -0.02 0.07 -0.05 0.03 -0.04 31 6 0.06 -0.19 -0.08 0.09 -0.06 0.11 -0.06 0.06 -0.05 32 1 0.04 0.04 0.02 0.02 -0.02 -0.13 -0.02 -0.03 0.05 33 1 -0.10 0.06 0.13 0.02 0.02 -0.10 0.00 -0.06 0.07 34 1 -0.09 -0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.04 0.03 35 1 0.02 0.14 0.01 0.05 0.08 -0.11 -0.03 -0.06 0.04 36 1 0.05 0.06 0.02 0.04 0.08 -0.16 -0.03 -0.05 0.06 37 1 0.09 0.11 -0.02 0.02 0.05 -0.17 -0.03 -0.05 0.05 38 1 -0.03 0.12 0.12 -0.07 0.03 -0.07 0.06 -0.03 0.05 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.07 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.05 -0.05 0.11 -0.03 0.03 -0.07 41 1 0.10 0.02 -0.07 -0.15 0.05 0.09 0.07 0.06 -0.04 42 1 -0.15 -0.11 0.06 0.05 -0.03 0.02 -0.01 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.05 0.01 -0.03 0.01 -0.01 0.01 44 1 -0.17 0.02 0.16 -0.09 -0.00 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.32 0.06 -0.07 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.25 -0.05 0.02 -0.38 -0.03 47 1 0.05 -0.01 -0.05 -0.06 0.26 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.22 -0.06 0.17 -0.30 0.01 -0.00 -0.35 -0.06 4 5 6 A A A Frequencies -- 32.0033 35.9996 50.5815 Red. masses -- 8.3954 7.1645 8.2278 Frc consts -- 0.0051 0.0055 0.0124 IR Inten -- 0.6107 1.0232 0.7841 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.06 0.23 0.02 2 9 0.05 -0.26 -0.04 -0.02 0.24 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.28 0.07 0.01 0.19 0.00 -0.04 0.14 -0.01 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 -0.02 -0.05 0.01 0.03 -0.10 -0.01 6 7 0.03 -0.01 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.02 7 7 0.05 -0.02 0.01 -0.19 -0.10 -0.06 -0.05 -0.14 -0.06 8 7 -0.14 -0.16 -0.24 -0.16 -0.21 0.06 0.18 0.08 0.24 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -0.00 0.01 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.10 -0.03 12 6 -0.05 -0.04 0.03 0.07 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.02 0.04 0.01 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.04 0.03 0.04 -0.11 -0.03 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.00 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.06 0.07 -0.09 -0.05 0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.21 0.02 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.01 0.01 -0.03 21 6 -0.15 -0.13 -0.18 -0.01 -0.12 0.08 0.17 0.04 0.17 22 6 0.03 0.06 0.03 0.03 -0.03 -0.00 -0.07 0.26 0.02 23 6 -0.03 0.17 0.05 0.02 0.12 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 0.00 25 6 -0.01 -0.09 -0.12 -0.26 -0.19 -0.02 0.04 -0.03 0.09 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.01 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.06 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.04 33 1 -0.06 -0.03 0.09 0.06 0.06 -0.12 0.02 -0.12 -0.06 34 1 -0.10 -0.04 0.01 0.16 0.01 -0.00 0.03 -0.11 -0.04 35 1 0.04 -0.02 0.03 0.01 -0.07 0.02 0.05 -0.11 -0.02 36 1 0.05 -0.04 0.03 0.01 -0.04 0.03 0.05 -0.11 -0.04 37 1 0.05 -0.02 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.02 38 1 0.05 -0.02 0.07 -0.02 -0.06 -0.08 -0.01 -0.12 -0.07 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.01 -0.09 -0.05 40 1 0.01 -0.07 -0.01 -0.04 0.33 0.05 -0.03 0.04 -0.03 41 1 -0.07 0.38 0.11 0.08 -0.11 -0.06 -0.01 0.03 -0.03 42 1 -0.24 -0.16 -0.24 0.11 -0.11 0.14 0.26 0.10 0.24 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.11 0.43 0.04 44 1 0.04 -0.09 -0.13 -0.40 -0.24 -0.06 0.00 -0.03 0.09 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.01 46 1 -0.01 0.08 0.02 0.03 -0.04 -0.00 -0.03 0.10 0.01 47 1 0.05 -0.06 -0.02 0.02 0.03 0.00 -0.00 -0.08 -0.00 48 1 -0.01 0.07 0.00 0.02 -0.02 -0.00 -0.02 0.09 0.01 7 8 9 A A A Frequencies -- 55.8149 65.3430 71.6586 Red. masses -- 10.3444 6.2343 7.0346 Frc consts -- 0.0190 0.0157 0.0213 IR Inten -- 1.1276 0.9337 0.9519 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.04 0.08 -0.03 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.05 0.16 0.05 -0.16 -0.02 0.03 3 9 0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.08 0.09 -0.05 4 8 0.00 0.05 0.01 -0.01 -0.01 -0.00 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.06 -0.08 -0.01 0.00 6 7 0.03 -0.20 -0.04 -0.01 -0.06 -0.05 0.00 0.04 -0.07 7 7 0.00 0.05 0.02 0.23 0.10 0.21 -0.02 -0.02 0.01 8 7 -0.05 -0.01 -0.04 -0.02 -0.16 -0.08 0.02 0.12 -0.00 9 7 -0.06 0.46 0.10 0.03 -0.05 0.05 0.19 0.04 0.21 10 6 -0.00 0.05 0.01 -0.00 -0.04 -0.00 -0.07 -0.05 0.06 11 6 -0.01 0.03 -0.01 -0.01 -0.05 -0.05 -0.02 -0.01 0.09 12 6 -0.00 0.05 0.01 0.04 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.02 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.03 -0.01 -0.02 -0.07 -0.10 -0.09 0.15 15 6 -0.00 -0.01 -0.02 -0.01 -0.05 -0.05 0.03 0.03 -0.01 16 6 0.01 0.02 0.02 -0.02 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.01 0.05 0.02 0.01 -0.10 -0.01 -0.03 -0.11 0.01 18 6 0.03 -0.18 -0.04 -0.03 0.04 -0.04 0.04 0.01 -0.11 19 6 0.02 -0.03 0.02 -0.03 0.08 0.03 -0.11 0.03 -0.01 20 6 -0.01 0.02 0.02 0.01 -0.10 -0.01 -0.02 -0.06 -0.02 21 6 -0.05 0.00 -0.03 -0.08 -0.21 -0.12 -0.06 0.07 -0.00 22 6 -0.01 0.02 -0.02 -0.05 0.12 -0.03 0.10 -0.02 -0.10 23 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.02 -0.03 24 6 0.05 -0.27 -0.04 -0.03 0.04 -0.03 0.05 0.01 -0.11 25 6 -0.02 0.02 -0.01 0.17 0.03 0.12 0.05 0.06 0.00 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.02 0.02 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.01 0.06 -0.02 0.10 0.01 -0.11 28 6 0.03 -0.15 -0.01 -0.02 0.01 0.00 0.04 0.00 -0.02 29 6 0.05 -0.17 -0.02 -0.00 0.05 -0.01 0.13 0.01 -0.06 30 6 0.03 -0.07 0.00 -0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.01 -0.02 0.02 0.14 0.03 0.08 32 1 -0.01 0.03 -0.01 -0.01 -0.07 -0.06 0.04 0.03 0.17 33 1 -0.01 0.05 0.01 0.05 -0.08 -0.00 -0.12 -0.05 0.10 34 1 -0.00 0.04 0.01 0.07 -0.08 0.02 -0.18 -0.02 0.04 35 1 -0.05 0.05 -0.03 -0.02 0.00 -0.06 -0.21 -0.12 0.04 36 1 -0.05 0.07 -0.01 -0.02 -0.01 -0.07 -0.14 -0.18 0.27 37 1 -0.05 0.04 -0.05 -0.01 -0.03 -0.10 -0.02 -0.05 0.18 38 1 0.01 0.06 0.02 0.05 0.01 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.16 -0.02 0.01 -0.15 0.02 40 1 0.03 -0.06 0.02 -0.04 0.15 0.05 -0.14 0.08 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.18 -0.03 0.01 -0.08 -0.03 42 1 -0.06 -0.02 -0.05 -0.23 -0.36 -0.27 -0.10 0.10 -0.00 43 1 -0.02 0.09 -0.01 -0.07 0.21 -0.02 0.15 -0.05 -0.14 44 1 -0.02 0.03 -0.00 0.27 0.13 0.20 0.11 0.07 0.01 45 1 0.04 -0.29 -0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.07 46 1 0.08 -0.31 -0.06 -0.01 0.08 -0.03 0.13 0.01 -0.14 47 1 0.01 -0.10 0.01 -0.03 -0.02 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.01 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2673 116.8628 137.0731 Red. masses -- 5.6229 4.1327 7.9078 Frc consts -- 0.0270 0.0333 0.0875 IR Inten -- 3.1534 3.9257 6.6938 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.01 0.06 2 9 -0.03 -0.00 -0.02 0.09 -0.01 -0.07 0.15 -0.05 -0.02 3 9 -0.09 0.12 0.04 -0.01 -0.01 0.04 0.06 0.11 0.09 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.08 0.05 0.05 5 7 -0.09 -0.02 -0.05 -0.01 0.01 -0.06 -0.09 0.01 -0.04 6 7 0.06 0.08 0.07 -0.02 0.05 0.02 -0.06 -0.04 0.03 7 7 -0.00 0.06 0.03 -0.01 0.15 0.04 -0.05 0.04 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.02 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.03 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.04 0.01 13 6 -0.02 -0.11 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.20 0.12 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.03 -0.03 0.06 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.04 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.10 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.04 0.04 -0.02 0.09 -0.14 -0.02 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.03 -0.07 0.04 -0.03 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.03 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.13 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.08 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 0.00 -0.12 30 6 0.03 -0.04 0.02 -0.00 -0.02 -0.00 -0.15 0.01 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.09 -0.02 0.15 0.13 -0.04 -0.04 -0.06 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.07 0.08 0.04 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.01 -0.12 -0.31 0.08 0.21 0.13 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.16 0.12 -0.16 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.08 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.04 0.03 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.05 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.06 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.10 -0.10 0.03 -0.04 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.02 44 1 0.13 0.20 0.15 -0.03 0.22 0.24 0.01 0.11 0.05 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.06 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 0.00 -0.13 13 14 15 A A A Frequencies -- 143.2685 156.3109 187.2880 Red. masses -- 8.1302 6.1285 6.6638 Frc consts -- 0.0983 0.0882 0.1377 IR Inten -- 6.5289 3.6756 0.1946 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.06 0.02 0.00 -0.11 0.07 0.00 -0.03 -0.19 -0.03 3 9 -0.03 -0.05 -0.05 -0.06 -0.10 -0.06 -0.06 0.13 -0.02 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.08 -0.10 0.09 -0.06 5 7 0.11 -0.02 0.04 0.04 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.00 0.01 0.02 -0.01 0.10 0.09 0.03 8 7 0.05 -0.10 -0.00 0.01 -0.04 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.23 0.19 0.11 -0.13 0.11 0.00 -0.06 0.02 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.01 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.12 0.02 12 6 0.07 -0.04 -0.01 0.04 -0.00 -0.06 0.13 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.00 -0.04 0.02 0.03 14 6 0.16 0.03 0.00 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.08 -0.02 0.11 0.01 16 6 -0.05 0.01 -0.00 -0.08 0.03 -0.01 -0.03 -0.06 -0.01 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.00 -0.14 -0.02 18 6 -0.05 0.25 0.04 0.06 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.04 -0.01 -0.02 -0.07 -0.01 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.20 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.02 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 -0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.14 -0.07 -0.03 0.06 -0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.06 0.05 -0.02 -0.11 0.18 -0.05 -0.07 34 1 0.10 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.26 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.04 -0.12 0.27 0.16 -0.23 -0.10 -0.07 0.19 37 1 0.12 0.02 0.04 0.06 -0.00 0.03 0.06 0.12 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.08 -0.10 0.10 -0.03 39 1 -0.05 0.09 0.02 -0.12 0.16 0.02 0.02 -0.19 -0.02 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.04 -0.05 -0.02 -0.03 41 1 -0.04 0.10 0.01 -0.10 0.20 0.03 0.06 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.06 -0.08 -0.02 0.25 0.00 0.10 43 1 0.02 0.04 0.01 0.10 -0.13 0.03 0.02 -0.18 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.04 -0.17 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.08 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.03 -0.23 -0.12 0.01 0.17 -0.09 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1564 211.4203 221.8917 Red. masses -- 4.1778 2.7250 1.6634 Frc consts -- 0.0996 0.0718 0.0483 IR Inten -- 4.4836 3.0251 0.8563 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.02 0.03 0.02 0.02 0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.06 0.06 -0.10 -0.02 -0.01 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.03 0.07 -0.10 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.02 8 7 -0.04 -0.01 0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.02 -0.03 -0.07 -0.01 -0.08 -0.05 -0.02 -0.02 10 6 0.01 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.12 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.10 0.01 0.05 0.09 0.02 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.06 0.09 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.11 -0.01 -0.00 -0.04 0.02 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.02 -0.01 -0.04 19 6 -0.02 -0.05 0.01 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.00 0.05 -0.02 -0.02 -0.02 0.02 0.04 0.02 21 6 0.03 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.06 -0.02 0.04 -0.02 -0.07 0.02 -0.03 -0.04 23 6 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.09 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.03 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.10 -0.03 -0.01 -0.06 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.08 -0.01 -0.01 -0.04 28 6 -0.01 -0.02 0.03 -0.07 -0.02 0.09 -0.05 -0.01 0.04 29 6 0.03 -0.01 0.01 0.06 0.02 0.02 0.01 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.00 0.10 -0.02 0.01 0.05 31 6 0.01 -0.02 0.02 0.00 -0.00 0.08 -0.03 0.00 0.05 32 1 -0.02 -0.06 -0.02 -0.06 0.01 0.01 0.02 -0.04 -0.01 33 1 0.07 0.11 -0.13 -0.01 -0.03 0.03 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.01 35 1 0.32 -0.08 0.14 0.49 -0.16 0.28 -0.31 0.30 -0.17 36 1 0.06 0.38 -0.31 0.19 0.32 -0.30 0.04 -0.44 0.26 37 1 -0.35 -0.11 -0.04 -0.29 -0.12 0.17 0.60 0.21 -0.11 38 1 -0.03 -0.09 -0.10 0.03 -0.00 0.01 0.00 -0.02 -0.01 39 1 0.10 -0.04 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.02 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.01 0.07 0.03 42 1 0.07 -0.10 -0.07 -0.01 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.12 -0.02 0.09 -0.05 -0.11 0.05 -0.06 -0.06 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.18 -0.04 -0.02 -0.10 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.14 0.01 -0.01 -0.06 47 1 -0.03 -0.04 0.05 -0.11 -0.02 0.15 -0.07 -0.01 0.07 48 1 0.06 -0.01 0.01 0.15 0.04 0.03 0.05 0.02 0.01 19 20 21 A A A Frequencies -- 238.1574 239.6149 278.8537 Red. masses -- 5.5869 5.9495 6.6893 Frc consts -- 0.1867 0.2013 0.3065 IR Inten -- 0.7121 0.3682 0.4472 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.06 2 9 0.06 -0.21 -0.09 0.01 -0.14 0.07 0.05 0.01 -0.01 3 9 -0.00 -0.17 -0.03 0.12 -0.09 -0.08 0.01 0.01 -0.01 4 8 0.02 -0.04 0.01 -0.04 -0.00 -0.05 0.02 -0.12 0.01 5 7 0.03 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.10 0.03 0.02 0.18 -0.05 -0.11 0.20 0.06 7 7 -0.00 0.06 -0.01 -0.01 -0.07 0.00 -0.00 -0.02 -0.01 8 7 -0.03 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 0.02 9 7 -0.00 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.03 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.02 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.03 0.06 -0.06 0.10 -0.12 0.09 -0.10 0.11 -0.07 15 6 -0.00 -0.09 0.05 0.01 0.16 -0.08 -0.07 0.03 0.05 16 6 -0.04 0.14 0.00 -0.00 0.07 0.10 0.00 -0.00 -0.00 17 6 -0.03 0.00 -0.03 0.06 0.01 0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.15 0.03 19 6 -0.09 0.36 0.08 -0.03 0.23 0.09 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.03 0.08 0.03 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.17 0.04 23 6 -0.06 0.11 0.02 0.05 0.10 0.04 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.04 0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.02 26 6 -0.02 0.03 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.02 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.03 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.00 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.00 0.05 0.22 -0.00 32 1 -0.03 -0.07 -0.02 0.08 0.06 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.01 -0.05 34 1 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.27 -0.15 0.32 -0.34 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.13 0.12 0.16 -0.03 -0.07 -0.13 0.19 -0.05 37 1 0.25 0.14 -0.22 -0.10 -0.14 0.32 -0.12 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.02 -0.10 -0.06 0.10 -0.05 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.40 0.10 -0.06 0.26 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.08 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.16 0.03 44 1 -0.07 0.04 0.02 0.08 0.01 0.02 0.02 0.02 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.07 0.01 0.10 -0.36 -0.07 46 1 0.02 0.05 -0.03 -0.03 -0.10 0.04 0.13 -0.31 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.05 -0.01 0.00 -0.07 0.02 -0.00 0.05 -0.00 -0.01 22 23 24 A A A Frequencies -- 285.2843 289.2116 302.6376 Red. masses -- 8.1693 4.0881 7.8516 Frc consts -- 0.3917 0.2015 0.4237 IR Inten -- 0.7905 0.1786 5.0877 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.05 -0.07 -0.07 -0.08 -0.06 -0.03 0.07 -0.08 2 9 -0.08 -0.00 -0.00 -0.04 -0.00 -0.01 -0.19 -0.05 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.01 0.03 -0.10 -0.05 0.14 4 8 -0.00 0.13 -0.01 0.07 0.05 0.09 0.39 -0.15 0.23 5 7 0.00 -0.00 -0.01 0.06 0.12 0.05 0.05 0.01 -0.12 6 7 0.15 0.01 -0.06 -0.00 -0.07 -0.03 0.02 0.13 -0.03 7 7 -0.00 0.01 -0.01 0.00 0.11 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.05 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.04 0.03 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.03 0.10 -0.03 15 6 0.15 -0.04 -0.07 -0.00 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.08 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.01 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.26 -0.00 -0.10 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.01 0.02 0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.02 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.07 0.04 -0.15 0.08 0.01 35 1 -0.03 -0.19 -0.06 0.25 -0.16 0.10 0.00 0.15 0.03 36 1 -0.11 0.11 0.04 0.31 -0.43 0.01 -0.04 0.22 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.04 0.28 -0.11 0.03 -0.14 38 1 -0.06 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.02 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.03 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.17 -0.07 43 1 0.11 0.38 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.00 -0.13 -0.01 -0.06 -0.10 0.10 0.11 45 1 -0.01 -0.22 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.20 0.11 0.04 -0.05 -0.03 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 315.8315 337.0323 366.0809 Red. masses -- 7.6092 7.2363 5.4240 Frc consts -- 0.4472 0.4843 0.4283 IR Inten -- 1.2500 12.5706 4.4712 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.22 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.01 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.17 0.09 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.07 0.11 0.07 0.09 0.00 11 6 -0.00 0.07 -0.07 -0.01 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.20 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.03 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.12 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.08 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.19 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.10 0.35 0.04 0.04 35 1 -0.04 -0.17 -0.04 0.07 -0.09 0.05 0.06 0.05 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.13 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.01 -0.14 0.18 0.06 40 1 0.05 0.06 -0.03 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.09 -0.23 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -0.07 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.12 0.12 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.01 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.1059 403.1884 405.9557 Red. masses -- 6.3465 4.8823 3.0578 Frc consts -- 0.5749 0.4676 0.2969 IR Inten -- 0.8669 5.5701 0.3209 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.03 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.07 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.04 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.12 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.13 0.02 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.02 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.01 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 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.01 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.03 0.07 0.00 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.01 0.04 0.10 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.17 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.09 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.00 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.18 -0.06 0.25 0.08 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.09 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.12 0.17 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.09 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.13 0.03 -0.08 0.43 0.04 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.8668 447.3298 466.4415 Red. masses -- 2.5099 5.5651 4.9972 Frc consts -- 0.2682 0.6561 0.6406 IR Inten -- 3.3880 0.5166 1.6679 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.03 -0.02 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.02 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.02 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.11 0.04 -0.01 0.02 0.01 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.00 0.06 0.02 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.02 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 -0.00 0.00 0.20 0.02 -0.15 -0.00 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.02 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.16 -0.06 0.32 0.02 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.04 0.14 -0.05 0.28 0.04 32 1 0.04 -0.10 -0.02 0.21 -0.03 0.04 0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.03 -0.04 0.10 34 1 0.58 0.23 0.21 -0.16 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.09 -0.10 0.00 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.01 0.05 0.04 37 1 -0.03 -0.08 -0.06 -0.11 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.15 0.03 0.11 -0.08 -0.08 -0.05 0.01 0.00 -0.01 39 1 0.05 -0.07 0.02 -0.04 0.21 0.06 -0.02 0.06 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.11 -0.01 0.01 0.05 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.00 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.02 0.32 0.01 -0.15 0.01 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.00 45 1 -0.01 -0.03 -0.01 -0.25 -0.01 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.06 -0.27 0.04 -0.19 -0.04 47 1 -0.01 -0.02 0.00 -0.13 0.02 0.07 0.09 -0.48 -0.04 48 1 0.02 -0.04 -0.01 0.18 0.09 -0.07 0.11 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3726 517.0771 528.6599 Red. masses -- 3.0211 6.0797 4.6533 Frc consts -- 0.4073 0.9577 0.7662 IR Inten -- 13.1055 7.4169 17.0759 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 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 -0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.10 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -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 0.11 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.06 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.08 0.00 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -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 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.24 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.01 -0.58 34 1 -0.13 -0.02 -0.00 -0.11 -0.07 -0.08 0.36 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.20 -0.10 -0.22 0.36 0.10 0.15 0.20 0.07 0.19 39 1 0.12 -0.54 -0.13 0.08 -0.04 0.24 -0.01 0.00 -0.07 40 1 0.11 -0.54 -0.14 -0.20 0.04 -0.38 -0.13 -0.06 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.30 -0.25 -0.04 -0.04 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.10 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.7235 549.7589 568.8625 Red. masses -- 8.8592 1.2141 4.9551 Frc consts -- 1.5262 0.2162 0.9448 IR Inten -- 12.2013 166.9321 17.5541 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 -0.00 0.01 -0.02 0.00 -0.04 0.06 2 9 -0.00 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 -0.00 -0.04 0.01 -0.04 0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.04 7 7 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.00 -0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.09 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.03 0.00 -0.02 0.19 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.04 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 -0.00 -0.00 0.01 -0.12 -0.01 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.04 0.15 0.00 -0.00 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 -0.00 0.01 -0.00 0.00 -0.07 0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.00 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.00 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.01 0.01 -0.06 0.33 -0.00 32 1 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.07 0.02 -0.08 33 1 0.00 -0.00 -0.06 -0.01 -0.01 0.03 -0.01 0.02 0.06 34 1 0.04 0.01 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.02 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.19 -0.15 36 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 37 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.06 -0.03 0.07 38 1 -0.02 -0.00 -0.01 0.74 0.26 0.58 0.20 0.02 0.07 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.00 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.12 0.02 0.03 42 1 0.00 0.01 0.00 0.02 0.00 0.01 0.01 -0.02 -0.01 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.41 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.00 -0.08 0.41 0.04 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.21 0.04 48 1 -0.34 -0.08 0.14 0.00 0.01 -0.00 -0.06 0.20 0.04 40 41 42 A A A Frequencies -- 574.9816 578.8521 609.5794 Red. masses -- 7.1198 4.2865 4.5748 Frc consts -- 1.3868 0.8462 1.0016 IR Inten -- 0.7362 7.3544 15.1441 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.03 -0.03 0.09 2 9 -0.00 -0.00 0.00 0.02 0.04 -0.09 -0.05 -0.03 0.11 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.08 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.13 -0.08 0.03 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 -0.00 -0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 9 7 -0.07 -0.01 -0.14 0.00 0.07 -0.01 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.00 -0.02 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.10 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.05 0.11 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.05 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.03 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.21 -0.04 0.05 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.18 0.03 -0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.12 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.19 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.13 -0.02 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.05 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.02 0.04 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 26 6 0.04 -0.00 0.13 -0.02 -0.02 0.02 -0.04 0.01 0.02 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.01 0.02 28 6 -0.14 -0.01 -0.21 -0.03 -0.00 -0.01 -0.04 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.01 -0.02 0.01 30 6 -0.07 -0.03 -0.16 -0.03 0.17 0.00 -0.00 0.03 -0.00 31 6 0.21 0.03 0.51 0.06 -0.19 -0.01 0.02 -0.01 -0.03 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.20 -0.09 0.03 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.08 0.07 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.05 0.13 0.16 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.03 -0.11 -0.11 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.05 0.07 0.07 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.08 -0.07 -0.05 38 1 -0.03 -0.01 -0.02 0.14 -0.02 -0.04 0.34 0.08 0.37 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.17 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.31 -0.00 0.09 41 1 0.00 0.00 0.00 0.13 0.02 0.03 -0.22 -0.09 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.06 -0.05 43 1 0.02 -0.01 -0.07 -0.01 0.25 -0.05 -0.00 0.19 -0.09 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 45 1 0.24 0.09 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.02 46 1 -0.04 0.02 0.27 0.06 -0.33 -0.01 0.00 -0.06 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.32 -0.04 -0.04 -0.11 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.29 -0.03 -0.02 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5078 626.6919 637.4290 Red. masses -- 5.5979 5.6006 3.6814 Frc consts -- 1.2293 1.2960 0.8813 IR Inten -- 5.0403 12.9191 14.5049 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.08 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.02 -0.05 -0.03 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.02 0.03 -0.05 -0.04 -0.02 4 8 0.02 0.06 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.06 6 7 0.04 0.02 -0.12 0.08 0.04 -0.13 -0.01 0.00 -0.00 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 -0.04 9 7 0.04 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.12 -0.05 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.16 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.01 -0.10 -0.14 0.00 0.02 0.01 -0.02 -0.10 -0.12 13 6 0.00 -0.08 -0.01 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.01 0.05 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.11 0.02 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.11 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.02 -0.01 0.01 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.01 0.01 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.03 -0.02 0.00 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.01 0.05 0.02 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.05 -0.01 -0.08 -0.04 -0.05 -0.07 -0.01 0.02 -0.01 23 6 0.06 -0.26 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.04 -0.01 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.03 -0.01 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -0.01 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.02 -0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.02 0.01 -0.04 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.20 -0.01 0.13 0.17 0.05 0.05 0.04 -0.05 0.09 33 1 -0.01 -0.08 -0.28 0.00 0.00 0.08 -0.02 -0.06 -0.23 34 1 0.12 -0.09 -0.08 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.09 0.03 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.08 0.26 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.09 -0.04 -0.14 -0.01 0.03 0.06 -0.03 -0.05 -0.16 38 1 -0.15 0.02 0.08 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.01 0.05 0.04 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.05 -0.07 -0.03 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.06 0.40 0.10 -0.05 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.07 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 0.00 -0.15 0.11 -0.34 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.05 45 1 -0.03 -0.00 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.00 0.00 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.07 -0.00 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.00 0.01 -0.08 0.14 0.03 0.01 -0.06 -0.01 46 47 48 A A A Frequencies -- 661.6637 668.0110 686.4668 Red. masses -- 7.5076 4.0857 4.3976 Frc consts -- 1.9365 1.0742 1.2210 IR Inten -- 0.3492 22.8323 9.9955 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.17 0.15 0.19 0.00 0.01 0.01 6 7 0.01 0.01 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.02 0.01 0.06 0.15 0.09 0.08 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.04 -0.10 -0.05 -0.06 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.07 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.07 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.03 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 -0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.09 -0.01 31 6 -0.14 -0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.25 -0.07 -0.04 -0.03 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.13 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.02 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.11 38 1 -0.00 0.00 -0.00 -0.09 0.02 0.06 0.02 -0.03 0.03 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.05 -0.05 -0.43 -0.34 -0.41 -0.11 -0.16 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.16 0.00 0.09 -0.44 -0.03 44 1 -0.00 -0.00 -0.01 -0.09 -0.07 -0.11 -0.18 -0.22 -0.20 45 1 -0.10 -0.06 0.29 0.01 -0.02 -0.02 -0.03 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.00 -0.07 0.29 0.03 48 1 0.17 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.8893 711.0799 717.8374 Red. masses -- 4.1062 4.7824 3.8997 Frc consts -- 1.1581 1.4247 1.1839 IR Inten -- 30.4745 14.9627 2.6803 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.03 -0.01 -0.01 0.10 0.02 0.02 -0.00 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 0.02 -0.09 -0.01 -0.08 -0.13 0.06 0.04 -0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.03 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.00 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.15 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.07 0.28 0.07 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.08 0.00 -0.07 0.16 0.19 0.02 0.08 -0.01 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.22 -0.05 17 6 0.02 0.02 0.01 -0.12 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.08 -0.04 0.01 -0.07 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.05 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.01 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.06 -0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.06 -0.04 0.04 -0.06 0.14 33 1 0.06 -0.16 -0.08 0.04 0.12 0.37 0.05 -0.11 0.05 34 1 0.06 -0.07 -0.01 -0.08 0.01 0.08 0.01 -0.17 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.19 0.13 36 1 -0.01 0.02 0.01 -0.12 0.19 0.19 0.01 0.10 -0.04 37 1 -0.01 -0.00 -0.01 -0.12 -0.13 -0.20 0.02 -0.07 -0.20 38 1 0.02 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.02 39 1 0.02 0.04 0.02 -0.13 0.08 0.03 0.10 -0.36 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.10 0.36 0.09 41 1 0.05 -0.02 0.01 -0.16 -0.02 -0.07 0.02 -0.07 -0.02 42 1 0.09 0.20 0.14 0.00 0.02 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.15 -0.01 -0.08 0.33 0.03 -0.08 0.46 0.04 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.03 45 1 -0.00 0.02 0.00 0.06 -0.04 -0.01 -0.01 -0.08 -0.00 46 1 0.00 0.02 -0.00 0.02 -0.04 0.01 -0.00 -0.05 -0.01 47 1 -0.03 0.12 0.01 0.01 0.18 -0.01 -0.03 0.08 0.02 48 1 -0.02 0.12 0.01 -0.03 0.19 0.02 -0.03 0.11 0.01 52 53 54 A A A Frequencies -- 725.8407 752.1179 761.6511 Red. masses -- 1.7555 7.3108 2.9357 Frc consts -- 0.5449 2.4366 1.0034 IR Inten -- 53.3153 4.1353 35.5770 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.04 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.03 0.02 -0.01 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.05 -0.02 0.02 -0.03 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.04 0.01 16 6 -0.00 0.04 0.01 0.08 0.02 -0.03 0.00 -0.00 0.00 17 6 0.02 0.02 -0.00 -0.32 -0.18 0.38 0.01 0.01 -0.02 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.01 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.02 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.00 28 6 -0.02 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 32 1 -0.02 0.03 -0.00 -0.05 0.05 -0.00 -0.00 0.02 -0.04 33 1 -0.03 0.03 -0.06 0.02 -0.11 -0.10 0.03 -0.05 -0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.02 35 1 0.04 -0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.07 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.08 0.06 0.08 0.13 -0.02 0.02 0.06 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.02 39 1 0.00 0.08 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.06 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.07 0.05 -0.06 -0.01 -0.01 -0.00 42 1 0.01 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.03 -0.01 43 1 -0.17 0.88 0.11 -0.01 0.02 0.03 0.12 -0.64 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.02 -0.16 -0.01 -0.00 -0.03 -0.01 0.09 -0.42 -0.04 46 1 0.02 -0.11 -0.01 0.01 -0.03 -0.01 0.09 -0.43 -0.04 47 1 -0.02 0.08 0.01 -0.01 0.00 0.00 -0.00 0.04 0.00 48 1 -0.02 0.12 0.01 0.01 0.01 -0.00 -0.00 0.02 0.00 55 56 57 A A A Frequencies -- 769.1481 771.5115 783.3989 Red. masses -- 4.5192 2.9553 6.6955 Frc consts -- 1.5752 1.0364 2.4210 IR Inten -- 3.9526 14.8970 9.2434 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.02 -0.01 0.01 -0.05 -0.06 -0.01 -0.01 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.05 -0.02 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 0.01 0.02 0.00 -0.03 -0.01 6 7 -0.00 -0.01 0.01 -0.08 0.00 0.09 0.01 -0.01 0.11 7 7 0.04 -0.10 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.08 -0.14 0.11 0.18 0.13 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.15 -0.04 -0.06 -0.08 0.05 -0.04 0.04 13 6 -0.01 0.05 0.03 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.02 -0.08 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.02 0.05 0.10 0.01 -0.11 0.15 -0.03 -0.01 0.07 16 6 0.01 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.02 -0.03 -0.04 -0.04 0.01 -0.05 0.15 0.05 -0.07 19 6 0.02 0.02 -0.01 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.06 0.07 -0.00 0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.05 -0.03 0.01 -0.02 -0.06 0.06 0.02 -0.11 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.01 0.04 -0.01 0.00 -0.02 -0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.02 0.03 0.01 0.01 0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.02 0.23 29 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.02 -0.16 30 6 -0.00 -0.04 0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 0.10 -0.17 0.11 0.09 -0.04 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.25 -0.13 -0.01 -0.10 -0.23 0.04 -0.04 0.03 34 1 -0.21 0.29 -0.13 0.07 -0.04 -0.04 0.04 -0.05 0.03 35 1 -0.07 0.06 -0.04 -0.09 -0.37 -0.35 0.02 -0.00 0.02 36 1 -0.05 0.13 0.03 -0.13 0.10 0.40 0.03 -0.09 -0.07 37 1 -0.04 -0.20 -0.35 -0.17 0.03 0.24 0.03 0.05 0.07 38 1 -0.03 0.03 -0.04 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.15 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.00 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.10 -0.03 0.04 -0.18 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 43 1 0.05 -0.21 -0.07 -0.04 0.21 -0.03 -0.03 0.01 -0.03 44 1 0.10 -0.03 0.08 0.01 0.01 0.01 -0.02 0.00 -0.01 45 1 -0.01 -0.08 0.02 0.03 0.03 0.01 -0.30 -0.06 0.29 46 1 -0.03 -0.10 0.01 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.03 -0.00 -0.02 0.11 0.02 0.11 48 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.16 58 59 60 A A A Frequencies -- 822.9108 832.8221 841.2807 Red. masses -- 1.4295 1.4140 1.3801 Frc consts -- 0.5703 0.5778 0.5755 IR Inten -- 2.9504 79.6428 13.9004 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 0.01 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 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -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 0.01 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 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.01 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.07 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 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 36 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.00 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.03 0.11 0.03 -0.00 0.00 0.00 40 1 0.10 -0.46 -0.11 -0.17 0.82 0.20 -0.00 0.00 0.00 41 1 -0.14 0.68 0.17 -0.09 0.42 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.06 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 -0.02 47 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.23 -0.02 61 62 63 A A A Frequencies -- 842.6120 860.0632 878.1928 Red. masses -- 1.3909 1.5875 5.0012 Frc consts -- 0.5818 0.6919 2.2725 IR Inten -- 17.7695 32.7728 49.5128 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 -0.16 -0.03 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.15 0.04 -0.09 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 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 -0.02 0.12 0.01 0.04 0.00 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.01 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.49 0.62 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.10 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.11 0.01 -0.20 -0.06 -0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.07 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.7030 919.4301 924.4785 Red. masses -- 1.3830 2.5708 4.9987 Frc consts -- 0.6392 1.2804 2.5171 IR Inten -- 6.9055 21.6609 3.3010 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -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 -0.00 -0.00 -0.00 -0.13 -0.04 -0.01 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.03 -0.01 0.04 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.03 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 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 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.03 -0.47 -0.02 0.02 -0.12 34 1 0.02 0.01 0.02 0.40 0.26 0.54 0.10 0.07 0.13 35 1 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.11 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.00 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.04 0.01 42 1 -0.05 -0.07 -0.06 0.09 -0.03 -0.02 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.09 -0.01 -0.01 0.62 0.13 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.0460 966.0355 967.0966 Red. masses -- 1.3724 5.5725 1.3081 Frc consts -- 0.7406 3.0640 0.7208 IR Inten -- 3.2967 24.9892 0.0673 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 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 5 7 0.00 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.15 0.13 0.00 -0.00 0.00 0.00 8 7 -0.03 0.02 0.01 0.35 -0.19 -0.12 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 17 6 0.03 -0.12 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.01 0.07 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.02 -0.04 -0.12 0.17 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 23 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.00 -0.01 0.01 -0.04 0.21 -0.19 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.01 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 -0.01 0.00 -0.00 0.02 -0.12 -0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 0.02 0.01 0.03 -0.00 -0.08 -0.06 -0.00 0.00 0.00 33 1 0.02 -0.04 -0.02 -0.03 0.02 -0.04 0.00 -0.00 0.00 34 1 0.02 -0.05 -0.02 0.10 -0.04 0.09 -0.00 -0.00 -0.00 35 1 -0.02 0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 36 1 -0.01 0.04 0.00 -0.01 -0.00 0.06 -0.00 0.00 0.00 37 1 -0.00 -0.06 -0.10 -0.02 0.05 0.11 -0.00 -0.00 -0.00 38 1 0.03 -0.01 -0.11 -0.10 -0.02 0.06 0.00 -0.00 -0.00 39 1 -0.22 0.78 0.14 -0.11 0.29 0.03 0.00 -0.00 -0.00 40 1 -0.02 0.08 -0.01 -0.05 0.03 -0.03 0.00 -0.00 0.00 41 1 0.14 -0.47 -0.10 0.03 -0.15 -0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.43 0.16 0.16 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 44 1 0.01 -0.02 0.00 -0.30 0.33 -0.04 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.13 -0.64 -0.06 46 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 47 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.14 0.72 0.07 48 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.05 0.00 70 71 72 A A A Frequencies -- 980.6972 983.7400 986.5818 Red. masses -- 2.6491 1.3095 2.5344 Frc consts -- 1.5011 0.7467 1.4534 IR Inten -- 34.5732 0.1527 53.4807 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 -0.01 2 9 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 0.00 -0.00 0.00 -0.01 -0.02 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 0.00 0.00 -0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 0.16 -0.02 0.00 0.00 0.00 -0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.07 -0.07 0.01 0.00 0.00 -0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.01 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 -0.00 0.00 -0.00 -0.03 0.00 -0.05 17 6 0.01 0.03 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.01 0.10 -0.00 0.00 -0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.00 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 32 1 0.04 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.19 34 1 0.03 -0.15 -0.05 0.00 -0.00 0.00 0.15 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.00 0.13 0.08 36 1 0.02 0.06 -0.16 0.00 -0.00 -0.00 0.05 -0.03 -0.22 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.28 38 1 0.17 0.00 -0.23 0.00 -0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.18 -0.00 -0.00 -0.00 -0.22 -0.24 -0.31 40 1 0.25 -0.04 0.27 -0.00 0.00 -0.00 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.10 -0.00 0.00 0.00 -0.04 0.06 0.21 42 1 -0.08 0.04 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 43 1 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.00 -0.01 -0.14 0.72 0.07 0.00 -0.01 -0.01 47 1 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0139 1028.7618 1034.3717 Red. masses -- 2.6606 2.6921 3.1158 Frc consts -- 1.5928 1.6787 1.9641 IR Inten -- 52.8202 86.5969 3.7951 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.02 -0.00 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.12 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.07 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.03 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.05 -0.06 0.01 0.05 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.02 -0.00 -0.00 0.03 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 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.19 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.33 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.02 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.00 -0.02 0.08 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.02 0.01 0.09 37 1 0.17 0.12 0.07 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.11 -0.02 0.16 0.01 0.03 -0.07 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.05 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.15 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.13 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -0.03 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.15 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.01 0.01 -0.00 0.00 -0.01 0.04 0.04 -0.39 48 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.33 0.04 0.22 76 77 78 A A A Frequencies -- 1036.9883 1066.4492 1069.3000 Red. masses -- 3.1304 2.8982 2.4484 Frc consts -- 1.9833 1.9420 1.6495 IR Inten -- 39.1020 60.7773 55.2987 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 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 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 0.00 -0.01 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.21 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -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 0.02 -0.11 -0.07 0.08 0.15 0.02 -0.01 0.10 0.12 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.05 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.06 -0.01 -0.03 -0.04 -0.04 13 6 -0.02 0.03 0.00 0.15 0.01 0.00 0.06 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.02 0.01 0.00 15 6 -0.00 -0.01 -0.01 -0.07 0.00 -0.07 -0.03 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.03 21 6 0.12 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.02 -0.02 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 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.03 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.08 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -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 0.32 0.09 -0.18 -0.04 -0.11 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.32 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.07 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.01 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.07 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.06 0.09 38 1 -0.07 -0.02 0.12 0.11 0.00 -0.15 0.08 0.02 -0.14 39 1 -0.02 0.08 0.03 -0.09 -0.08 -0.07 -0.02 -0.05 -0.05 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.03 -0.01 0.02 41 1 0.03 -0.01 -0.00 0.14 0.08 -0.14 -0.04 0.01 -0.03 42 1 0.25 -0.10 -0.11 0.19 -0.07 -0.07 0.03 0.00 -0.02 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.24 0.51 0.15 -0.51 44 1 0.26 -0.04 -0.17 0.07 -0.00 -0.06 0.03 -0.01 -0.02 45 1 0.24 0.04 0.13 -0.15 -0.03 -0.05 0.23 0.04 0.06 46 1 0.05 0.04 -0.25 -0.03 -0.02 0.12 0.01 0.01 -0.11 47 1 0.06 0.03 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.10 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6212 1125.5753 1130.3894 Red. masses -- 2.0137 1.7291 2.7710 Frc consts -- 1.4634 1.2907 2.0861 IR Inten -- 28.2140 24.6401 82.4777 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 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 -0.04 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.01 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.02 -0.05 -0.04 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.04 22 6 -0.05 -0.01 -0.03 0.05 0.01 0.02 0.01 0.00 -0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.05 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 30 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.02 0.21 0.23 33 1 0.02 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.16 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.14 -0.14 -0.33 36 1 -0.01 -0.04 0.06 0.06 -0.10 -0.21 -0.06 0.17 0.19 37 1 -0.06 0.02 0.06 0.14 0.10 0.07 -0.14 -0.22 -0.24 38 1 -0.01 -0.01 0.05 0.06 0.02 -0.07 -0.13 0.00 0.18 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.21 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.43 0.13 -0.12 0.14 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.04 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.03 0.03 -0.02 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.00 0.00 -0.05 0.09 0.02 -0.07 -0.07 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.10 0.03 -0.12 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.19 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.5561 1157.8711 1169.2860 Red. masses -- 1.3816 1.6693 2.0785 Frc consts -- 1.0608 1.3186 1.6743 IR Inten -- 12.9635 58.9945 21.8705 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 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.05 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.01 0.08 0.00 -0.08 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.10 0.02 -0.09 0.25 -0.00 0.28 33 1 0.01 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.01 -0.00 0.02 -0.07 -0.02 0.16 -0.35 -0.11 35 1 0.04 0.06 0.11 -0.01 0.06 0.05 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.31 0.00 0.01 0.01 40 1 0.03 -0.00 0.03 0.55 0.00 0.46 0.23 0.01 0.16 41 1 0.05 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.08 0.01 0.15 -0.04 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.23 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.04 -0.01 -0.01 46 1 -0.37 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1171.6468 1198.6974 1201.7152 Red. masses -- 1.7089 1.2512 2.1741 Frc consts -- 1.3822 1.0592 1.8498 IR Inten -- 47.0488 33.5386 29.1866 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 -0.01 -0.00 0.01 -0.03 3 9 -0.01 -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 -0.01 0.02 0.01 -0.03 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.01 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.01 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.02 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 0.04 0.01 0.05 -0.02 -0.00 -0.04 -0.20 -0.03 -0.25 33 1 0.00 0.02 0.03 -0.03 0.06 0.01 -0.12 0.21 0.04 34 1 0.08 -0.16 -0.02 0.03 -0.05 -0.03 0.10 -0.19 -0.10 35 1 0.01 -0.03 -0.03 -0.02 0.04 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.02 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.15 38 1 -0.03 -0.01 0.03 -0.01 0.00 0.02 -0.02 0.00 0.04 39 1 -0.06 -0.00 -0.05 -0.07 -0.00 -0.08 -0.30 -0.01 -0.35 40 1 -0.02 0.00 -0.03 0.06 0.00 0.03 0.24 0.01 0.14 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.31 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.06 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.07 -0.02 0.06 0.08 0.03 -0.09 44 1 0.41 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.17 -0.03 -0.03 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.04 -0.02 0.08 47 1 -0.00 0.00 -0.00 -0.33 -0.11 0.49 0.14 0.05 -0.20 48 1 0.00 0.00 0.00 -0.47 -0.09 -0.07 0.19 0.03 0.03 88 89 90 A A A Frequencies -- 1228.7129 1233.2108 1241.0158 Red. masses -- 1.7210 2.2331 2.3026 Frc consts -- 1.5309 2.0009 2.0894 IR Inten -- 57.0714 14.7663 6.5102 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.03 -0.01 0.02 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.02 -0.00 0.10 -0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.01 7 7 -0.04 0.05 -0.02 0.02 -0.05 0.03 0.02 -0.08 0.07 8 7 -0.02 -0.04 0.07 0.02 0.03 -0.05 0.04 0.02 -0.05 9 7 0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 -0.01 0.01 10 6 0.08 0.04 -0.04 -0.03 -0.01 0.01 0.09 0.06 -0.05 11 6 0.03 -0.05 0.03 0.04 0.01 -0.01 0.01 -0.06 0.04 12 6 -0.04 -0.01 0.01 0.03 -0.02 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.01 0.01 0.00 -0.00 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 15 6 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.03 16 6 -0.03 -0.02 0.04 0.01 0.00 -0.01 -0.05 -0.03 0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.08 0.00 0.00 -0.01 19 6 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.03 0.01 -0.02 20 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.08 0.01 0.05 22 6 -0.04 -0.01 0.03 -0.11 -0.03 0.08 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 24 6 0.07 0.02 -0.02 0.16 0.04 -0.05 -0.03 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.02 26 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 27 6 0.02 0.01 -0.01 0.07 0.02 -0.02 -0.03 -0.01 0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.02 0.01 -0.01 29 6 -0.02 -0.01 0.02 -0.05 -0.02 0.06 0.02 0.01 -0.01 30 6 -0.02 -0.01 0.01 -0.09 -0.02 0.05 0.07 0.02 -0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 32 1 -0.08 0.13 0.04 0.03 -0.01 -0.02 -0.14 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.13 34 1 0.02 0.19 0.13 -0.03 -0.00 -0.01 -0.03 0.32 0.20 35 1 0.06 -0.08 -0.03 0.02 0.03 0.05 0.05 -0.11 -0.07 36 1 -0.00 -0.08 0.02 0.01 -0.01 -0.04 -0.01 -0.07 0.06 37 1 -0.00 0.06 0.10 0.04 0.02 -0.00 -0.03 0.05 0.10 38 1 0.10 0.01 -0.12 -0.00 0.00 -0.00 0.13 0.02 -0.15 39 1 -0.08 0.00 -0.10 0.02 -0.00 0.03 -0.20 -0.00 -0.24 40 1 0.18 0.01 0.13 -0.04 -0.00 -0.03 0.25 0.01 0.19 41 1 0.05 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.03 42 1 -0.41 0.32 0.02 0.25 -0.21 0.01 0.17 -0.19 0.05 43 1 0.22 0.06 -0.18 0.52 0.15 -0.43 -0.08 -0.03 0.07 44 1 0.51 -0.18 -0.27 -0.36 0.12 0.20 -0.38 0.11 0.22 45 1 -0.04 -0.01 -0.02 -0.04 -0.00 -0.06 -0.10 -0.02 0.02 46 1 0.03 0.01 -0.02 0.12 0.03 -0.08 -0.09 -0.03 0.09 47 1 -0.05 -0.01 0.03 -0.13 -0.03 0.06 0.03 0.01 -0.00 48 1 -0.11 -0.02 0.02 -0.24 -0.05 0.05 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.8523 1265.0195 1307.0490 Red. masses -- 2.4748 1.8417 4.9357 Frc consts -- 2.2596 1.7365 4.9680 IR Inten -- 15.0832 16.6291 103.2013 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 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.03 -0.00 0.01 0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.10 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.07 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.02 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.04 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.25 0.06 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.18 0.04 33 1 -0.01 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.07 -0.05 0.04 0.06 0.05 -0.01 -0.10 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.05 0.00 0.06 0.51 0.00 0.56 -0.40 -0.08 -0.10 40 1 -0.06 -0.00 -0.05 -0.23 0.01 -0.25 0.17 0.01 0.12 41 1 0.02 0.00 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.27 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.04 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.03 0.00 45 1 -0.57 -0.12 0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.37 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 -0.04 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.27 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.2400 1317.2491 1328.1375 Red. masses -- 3.2975 1.5762 1.6930 Frc consts -- 3.3455 1.6114 1.7595 IR Inten -- 44.7591 5.3900 17.2193 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.05 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.07 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.03 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.22 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.08 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.03 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.06 -0.05 36 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.18 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.16 38 1 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.11 0.03 -0.12 39 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 -0.00 0.16 -0.12 -0.01 43 1 0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.55 -0.39 -0.05 -0.03 0.03 0.00 0.07 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.03 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.06 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.2608 1349.5068 1357.7644 Red. masses -- 1.7674 3.1431 1.6394 Frc consts -- 1.8818 3.3725 1.7807 IR Inten -- 12.6762 1.9244 18.0848 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 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 5 7 0.01 0.09 -0.06 0.00 0.05 -0.03 0.02 -0.07 0.08 6 7 0.02 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.08 -0.02 0.01 -0.05 -0.01 0.00 0.01 0.02 -0.01 11 6 -0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.04 -0.12 -0.03 0.02 -0.05 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.00 16 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.02 -0.04 -0.02 0.13 -0.00 -0.00 0.00 25 6 0.01 0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.00 -0.07 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.00 30 6 -0.03 -0.00 -0.05 0.10 0.00 0.19 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 32 1 0.06 0.19 0.19 0.02 0.08 0.05 0.09 -0.25 -0.08 33 1 -0.26 0.72 0.33 -0.13 0.36 0.15 -0.13 0.26 0.34 34 1 0.10 0.02 0.07 0.04 -0.02 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 36 1 0.00 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.01 -0.07 37 1 -0.07 -0.01 0.03 0.01 0.01 0.02 0.02 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.04 0.01 -0.06 0.12 0.02 -0.18 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.14 -0.01 -0.07 0.07 -0.01 0.13 -0.15 0.06 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.02 45 1 -0.10 -0.02 0.00 0.23 0.05 -0.03 0.00 0.00 -0.00 46 1 0.03 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 -0.00 47 1 -0.10 -0.03 0.15 0.32 0.11 -0.51 0.00 0.00 -0.00 48 1 0.11 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5654 1387.7010 1394.1182 Red. masses -- 2.7270 1.3666 2.8386 Frc consts -- 3.0846 1.5505 3.2506 IR Inten -- 24.2748 2.1904 18.6986 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 -0.01 2 9 -0.00 0.00 -0.01 -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 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 6 7 0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.01 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 0.05 0.04 0.00 -0.00 -0.01 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 0.00 0.02 0.02 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 0.00 0.01 -0.07 0.00 0.01 -0.01 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -0.12 0.04 0.05 0.04 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.02 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.01 -0.08 0.03 0.01 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.02 0.02 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.08 24 6 0.11 0.01 0.13 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.04 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.07 28 6 0.01 0.01 -0.10 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.09 0.02 0.02 30 6 0.06 -0.00 0.14 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.55 0.02 0.50 0.02 -0.06 -0.02 0.54 0.12 0.54 33 1 0.02 -0.08 -0.05 -0.01 0.03 0.02 0.01 -0.03 -0.04 34 1 -0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 -0.00 35 1 -0.07 0.21 0.00 0.12 0.48 0.32 -0.14 -0.10 -0.19 36 1 -0.07 0.13 0.19 -0.26 0.29 0.39 0.09 -0.07 -0.05 37 1 -0.13 -0.00 0.25 0.04 0.12 0.53 -0.17 -0.08 -0.10 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.19 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.02 -0.00 0.02 -0.01 0.00 0.01 -0.03 0.01 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.04 -0.01 -0.02 45 1 -0.18 -0.03 -0.05 0.06 0.01 0.01 0.15 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.2207 1403.7218 1433.7141 Red. masses -- 4.8607 3.8979 1.4323 Frc consts -- 5.5749 4.5252 1.7346 IR Inten -- 26.7816 31.9310 180.3593 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 0.02 -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 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 -0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 8 7 0.04 -0.18 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 0.08 0.00 -0.06 -0.03 0.13 -0.01 11 6 -0.02 0.02 0.00 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.23 -0.00 -0.02 0.02 14 6 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 -0.00 0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.05 0.12 0.05 -0.11 0.04 0.01 0.00 17 6 0.03 -0.01 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.09 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.06 0.04 0.01 -0.01 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.02 -0.02 22 6 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.20 -0.01 -0.01 0.01 24 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.08 0.04 -0.02 -0.01 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -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 0.10 -0.09 0.03 0.59 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.13 -0.14 0.00 -0.07 0.13 34 1 0.08 0.22 0.11 -0.08 0.08 0.02 0.07 0.25 0.14 35 1 -0.02 0.02 -0.00 -0.12 0.09 -0.07 0.11 -0.02 0.08 36 1 -0.00 0.02 -0.00 0.02 0.02 0.02 -0.06 0.04 0.09 37 1 -0.01 -0.00 0.02 -0.14 -0.05 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.18 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.01 -0.02 43 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.33 0.05 0.24 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.02 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 -- 1456.4874 1459.8152 1468.5168 Red. masses -- 1.3310 3.6810 2.9642 Frc consts -- 1.6636 4.6218 3.7663 IR Inten -- 20.1558 19.1000 17.6798 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 3 9 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 7 0.00 0.00 -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 -0.00 10 6 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.10 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.02 -0.00 -0.01 0.18 0.00 0.15 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.13 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.04 0.00 -0.00 0.01 -0.05 0.02 -0.14 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.04 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.08 -0.01 0.26 -0.42 34 1 0.69 -0.13 0.14 -0.10 0.02 -0.02 -0.50 -0.03 -0.17 35 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 37 1 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.02 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.09 -0.01 0.00 -0.02 0.07 -0.05 0.25 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -0.12 0.20 42 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.04 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.32 -0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.46 -0.08 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1472.2378 1481.0853 1492.0386 Red. masses -- 1.0401 1.1053 3.6588 Frc consts -- 1.3283 1.4285 4.7990 IR Inten -- 9.0931 4.5428 36.0440 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 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.14 -0.11 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 -0.01 0.01 0.01 -0.13 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 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 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.16 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 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 0.01 -0.01 -0.01 0.14 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.11 -0.03 0.08 -0.07 0.06 -0.02 33 1 0.00 -0.00 0.01 -0.02 0.04 -0.01 -0.17 0.42 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.09 -0.30 -0.07 35 1 -0.14 -0.28 -0.25 0.53 -0.36 0.24 -0.18 0.12 -0.08 36 1 -0.01 0.62 -0.24 -0.21 -0.01 0.42 0.06 0.02 -0.14 37 1 0.54 0.26 0.16 0.33 0.05 -0.40 -0.09 -0.00 0.16 38 1 0.03 0.01 -0.04 0.04 0.01 -0.06 -0.19 -0.04 0.28 39 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.08 -0.20 0.13 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.04 0.01 0.02 -0.33 0.08 0.21 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.3685 1535.6925 1552.9978 Red. masses -- 3.7328 3.5987 4.1856 Frc consts -- 5.0171 5.0004 5.9477 IR Inten -- 1.8807 169.1952 101.8173 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 -0.02 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.05 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.12 -0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.05 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.13 -0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 13 6 -0.00 -0.00 0.00 0.20 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 0.09 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.13 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.16 0.00 -0.00 0.00 18 6 -0.13 -0.05 0.27 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.23 -0.24 0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.22 0.03 0.07 -0.00 -0.00 0.00 24 6 -0.03 -0.00 -0.01 -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 0.24 -0.12 -0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.10 0.03 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 0.04 -0.15 0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.13 -0.07 0.03 35 1 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 37 1 0.05 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 -0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.01 0.27 -0.00 0.00 -0.01 41 1 -0.01 -0.00 -0.00 0.46 0.11 -0.03 -0.01 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.47 0.34 0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.47 0.12 0.30 45 1 -0.24 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 -0.25 -0.08 0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 1562.6196 1569.4149 1612.9486 Red. masses -- 6.3784 4.7737 7.2493 Frc consts -- 9.1763 6.9276 11.1119 IR Inten -- 4.9241 59.6584 0.0759 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.27 -0.07 0.13 -0.17 -0.04 0.08 -0.07 -0.02 0.06 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 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.02 -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 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.38 0.09 -0.11 0.30 0.07 -0.08 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.15 0.05 -0.21 -0.16 -0.05 0.14 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.04 0.02 -0.09 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.17 -0.04 0.04 0.18 0.05 -0.11 0.16 -0.01 0.37 25 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.08 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.03 -0.00 -0.01 0.10 0.00 0.02 -0.25 28 6 0.03 0.02 -0.14 -0.06 -0.02 0.11 -0.02 -0.03 0.26 29 6 0.04 0.01 -0.02 -0.16 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.05 -0.02 0.14 0.15 0.03 -0.04 -0.13 0.00 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.24 0.01 -0.13 -0.16 0.00 -0.09 -0.07 -0.00 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.05 0.08 0.08 -0.04 0.06 0.07 -0.01 0.01 0.02 37 1 0.07 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.03 -0.01 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.19 0.04 -0.01 -0.20 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.45 -0.09 0.01 0.36 0.07 -0.01 0.27 0.07 -0.15 46 1 -0.11 -0.04 0.13 0.25 0.07 -0.24 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.21 0.22 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.20 -0.03 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.4410 1669.5334 1679.3634 Red. masses -- 8.7083 6.0866 7.8382 Frc consts -- 14.0099 9.9958 13.0243 IR Inten -- 87.5259 214.0896 162.4288 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -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 0.03 0.01 -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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.10 -0.36 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 -0.04 -0.01 0.02 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.17 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.03 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 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 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 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 -0.04 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 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -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 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.07 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -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 0.01 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 -0.06 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.05 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2311.0430 3066.7316 3090.6225 Red. masses -- 12.6685 1.0366 1.0835 Frc consts -- 39.8648 5.7439 6.0977 IR Inten -- 302.3777 42.9009 12.1658 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 -0.12 0.23 -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 0.04 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 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 -0.04 -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 -0.01 -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 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.17 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.58 -0.43 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 -0.01 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.29 -0.21 0.35 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.53 -0.16 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 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 0.00 124 125 126 A A A Frequencies -- 3091.5884 3161.3751 3178.2583 Red. masses -- 1.0633 1.1027 1.1033 Frc consts -- 5.9881 6.4930 6.5661 IR Inten -- 43.1087 38.6766 1.9648 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 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 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 -0.01 -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 -0.00 -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 -0.07 -0.05 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.82 0.26 0.08 -0.00 -0.00 -0.00 -0.45 -0.14 -0.05 34 1 -0.16 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.05 0.03 -0.06 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.03 -0.01 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 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 -- 3181.2798 3198.6733 3206.0165 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5736 6.5563 6.5966 IR Inten -- 20.0046 12.7849 8.8926 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 0.00 -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 0.05 0.06 -0.05 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 0.01 -0.07 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 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 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.03 -0.04 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.50 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.15 -0.31 0.09 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 -0.01 -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 -0.06 -0.09 0.84 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.41 -0.05 -0.30 0.05 0.01 0.04 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.10 0.90 130 131 132 A A A Frequencies -- 3216.0297 3217.3664 3225.2378 Red. masses -- 1.0960 1.0874 1.0943 Frc consts -- 6.6790 6.6322 6.7070 IR Inten -- 20.0226 0.3217 4.9615 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 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -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 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.26 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.01 -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 -0.04 -0.06 0.51 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.08 0.01 0.06 -0.00 -0.00 -0.00 0.73 0.09 0.53 47 1 0.68 0.09 0.50 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.39 133 134 135 A A A Frequencies -- 3230.6369 3242.8231 3253.6754 Red. masses -- 1.0956 1.0939 1.0961 Frc consts -- 6.7371 6.7778 6.8370 IR Inten -- 11.7234 0.3224 5.6547 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 0.02 -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 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -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 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.31 0.69 0.00 0.00 -0.00 41 1 0.26 -0.14 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.31 -0.40 0.71 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 0.06 -0.35 0.32 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 -- 3258.3146 3273.2272 3656.1875 Red. masses -- 1.0993 1.0948 1.0669 Frc consts -- 6.8760 6.9109 8.4025 IR Inten -- 7.3864 2.1710 342.2979 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 0.02 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 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 -0.01 0.00 -0.00 0.00 0.00 -0.25 0.96 -0.10 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 -0.17 -0.22 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.10 0.64 -0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 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 -- 6147.57079******************** X 0.99911 0.04168 0.00702 Y -0.04099 0.91486 0.40169 Z 0.01032 -0.40162 0.91575 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01409 0.00291 0.00285 Rotational constants (GHZ): 0.29357 0.06056 0.05942 Zero-point vibrational energy 939147.4 (Joules/Mol) 224.46162 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.34 31.61 33.92 46.05 51.80 (Kelvin) 72.78 80.31 94.01 103.10 129.87 168.14 197.22 206.13 224.90 269.47 289.42 304.19 319.25 342.66 344.75 401.21 410.46 416.11 435.43 454.41 484.91 526.71 564.15 580.10 584.08 612.73 643.61 671.11 688.27 743.96 760.62 777.98 790.98 818.47 827.27 832.84 877.05 878.38 901.67 917.12 951.99 961.12 987.67 995.47 1023.09 1032.81 1044.32 1082.13 1095.85 1106.63 1110.03 1127.14 1183.99 1198.25 1210.42 1212.33 1237.44 1263.52 1274.33 1322.85 1330.12 1376.98 1389.91 1391.44 1411.00 1415.38 1419.47 1450.31 1480.16 1488.23 1491.99 1534.38 1538.48 1597.94 1619.45 1626.38 1642.44 1665.92 1682.34 1685.74 1724.66 1729.00 1767.84 1774.32 1785.54 1791.06 1820.08 1880.55 1888.02 1895.23 1910.89 1934.09 1941.64 1953.52 1993.52 1996.59 2005.83 2007.41 2019.64 2062.79 2095.56 2100.35 2112.87 2118.22 2130.95 2146.71 2173.08 2209.52 2234.42 2248.26 2258.04 2320.67 2377.49 2402.09 2416.23 3325.08 4412.34 4446.72 4448.11 4548.51 4572.80 4577.15 4602.18 4612.74 4627.15 4629.07 4640.40 4648.17 4665.70 4681.31 4687.99 4709.44 5260.44 Zero-point correction= 0.357702 (Hartree/Particle) Thermal correction to Energy= 0.384264 Thermal correction to Enthalpy= 0.385208 Thermal correction to Gibbs Free Energy= 0.297040 Sum of electronic and zero-point Energies= -1794.932326 Sum of electronic and thermal Energies= -1794.905764 Sum of electronic and thermal Enthalpies= -1794.904820 Sum of electronic and thermal Free Energies= -1794.992988 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.129 101.941 185.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.352 95.980 104.488 Vibration 1 0.593 1.987 7.758 Vibration 2 0.593 1.985 6.448 Vibration 3 0.593 1.985 6.308 Vibration 4 0.594 1.983 5.701 Vibration 5 0.594 1.982 5.468 Vibration 6 0.595 1.977 4.795 Vibration 7 0.596 1.975 4.600 Vibration 8 0.597 1.971 4.289 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.654 Vibration 11 0.608 1.935 3.152 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.760 Vibration 14 0.620 1.896 2.594 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.122 Vibration 17 0.643 1.823 2.031 Vibration 18 0.648 1.808 1.944 Vibration 19 0.656 1.782 1.817 Vibration 20 0.657 1.780 1.806 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.402 Vibration 25 0.703 1.643 1.332 Vibration 26 0.718 1.602 1.226 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.788 1.414 0.872 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.324 0.748 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.905 1.140 0.545 Vibration 39 0.925 1.099 0.506 Vibration 40 0.931 1.085 0.495 Vibration 41 0.935 1.077 0.487 Vibration 42 0.969 1.012 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.235005-136 -136.628924 -314.599723 Total V=0 0.799082D+28 27.902591 64.248091 Vib (Bot) 0.244992-152 -152.610849 -351.399466 Vib (Bot) 1 0.182454D+02 1.261153 2.903913 Vib (Bot) 2 0.942921D+01 0.974475 2.243813 Vib (Bot) 3 0.878536D+01 0.943759 2.173086 Vib (Bot) 4 0.646866D+01 0.810814 1.866969 Vib (Bot) 5 0.574908D+01 0.759598 1.749039 Vib (Bot) 6 0.408670D+01 0.611372 1.407737 Vib (Bot) 7 0.370151D+01 0.568379 1.308742 Vib (Bot) 8 0.315824D+01 0.499445 1.150014 Vib (Bot) 9 0.287747D+01 0.459012 1.056913 Vib (Bot) 10 0.227763D+01 0.357483 0.823134 Vib (Bot) 11 0.174995D+01 0.243025 0.559587 Vib (Bot) 12 0.148457D+01 0.171600 0.395124 Vib (Bot) 13 0.141800D+01 0.151675 0.349246 Vib (Bot) 14 0.129481D+01 0.112204 0.258360 Vib (Bot) 15 0.106967D+01 0.029250 0.067350 Vib (Bot) 16 0.990805D+00 -0.004012 -0.009238 Vib (Bot) 17 0.938901D+00 -0.027380 -0.063046 Vib (Bot) 18 0.890732D+00 -0.050253 -0.115712 Vib (Bot) 19 0.824013D+00 -0.084066 -0.193569 Vib (Bot) 20 0.818459D+00 -0.087003 -0.200332 Vib (Bot) 21 0.689887D+00 -0.161222 -0.371227 Vib (Bot) 22 0.672037D+00 -0.172607 -0.397442 Vib (Bot) 23 0.661506D+00 -0.179466 -0.413236 Vib (Bot) 24 0.627461D+00 -0.202413 -0.466074 Vib (Bot) 25 0.596674D+00 -0.224263 -0.516385 Vib (Bot) 26 0.551971D+00 -0.258084 -0.594260 Vib (Bot) 27 0.498644D+00 -0.302209 -0.695863 Vib (Bot) 28 0.457172D+00 -0.339920 -0.782696 Vib (Bot) 29 0.441032D+00 -0.355529 -0.818637 Vib (Bot) 30 0.437131D+00 -0.359389 -0.827523 Vib (Bot) 31 0.410454D+00 -0.386735 -0.890491 Vib (Bot) 32 0.384187D+00 -0.415458 -0.956627 Vib (Bot) 33 0.362701D+00 -0.440452 -1.014177 Vib (Bot) 34 0.350103D+00 -0.455804 -1.049529 Vib (Bot) 35 0.313001D+00 -0.504454 -1.161548 Vib (Bot) 36 0.302895D+00 -0.518708 -1.194370 Vib (Bot) 37 0.292804D+00 -0.533422 -1.228250 Vib (Bot) 38 0.285523D+00 -0.544360 -1.253434 Vib (Bot) 39 0.270853D+00 -0.567267 -1.306180 Vib (Bot) 40 0.266351D+00 -0.574545 -1.322940 Vib (Bot) 41 0.263551D+00 -0.579136 -1.333509 Vib (Bot) 42 0.242538D+00 -0.615219 -1.416595 Vib (Bot) 43 0.241936D+00 -0.616300 -1.419084 Vib (V=0) 0.833041D+12 11.920666 27.448348 Vib (V=0) 1 0.187523D+02 1.273053 2.931314 Vib (V=0) 2 0.994246D+01 0.997494 2.296815 Vib (V=0) 3 0.929957D+01 0.968463 2.229969 Vib (V=0) 4 0.698796D+01 0.844350 1.944188 Vib (V=0) 5 0.627078D+01 0.797321 1.835900 Vib (V=0) 6 0.461717D+01 0.664376 1.529782 Vib (V=0) 7 0.423513D+01 0.626867 1.443414 Vib (V=0) 8 0.369757D+01 0.567917 1.307676 Vib (V=0) 9 0.342059D+01 0.534101 1.229814 Vib (V=0) 10 0.283186D+01 0.452072 1.040935 Vib (V=0) 11 0.231998D+01 0.365484 0.841558 Vib (V=0) 12 0.206651D+01 0.315237 0.725859 Vib (V=0) 13 0.200357D+01 0.301804 0.694930 Vib (V=0) 14 0.188799D+01 0.276000 0.635514 Vib (V=0) 15 0.168076D+01 0.225506 0.519246 Vib (V=0) 16 0.160982D+01 0.206777 0.476121 Vib (V=0) 17 0.156374D+01 0.194163 0.447078 Vib (V=0) 18 0.152147D+01 0.182264 0.419678 Vib (V=0) 19 0.146384D+01 0.165495 0.381066 Vib (V=0) 20 0.145910D+01 0.164085 0.377821 Vib (V=0) 21 0.135202D+01 0.130984 0.301603 Vib (V=0) 22 0.133764D+01 0.126338 0.290904 Vib (V=0) 23 0.132921D+01 0.123594 0.284585 Vib (V=0) 24 0.130231D+01 0.114716 0.264142 Vib (V=0) 25 0.127847D+01 0.106691 0.245666 Vib (V=0) 26 0.124476D+01 0.095087 0.218945 Vib (V=0) 27 0.120615D+01 0.081401 0.187432 Vib (V=0) 28 0.117750D+01 0.070961 0.163394 Vib (V=0) 29 0.116672D+01 0.066965 0.154193 Vib (V=0) 30 0.116414D+01 0.066006 0.151983 Vib (V=0) 31 0.114689D+01 0.059524 0.137058 Vib (V=0) 32 0.113055D+01 0.053292 0.122708 Vib (V=0) 33 0.111770D+01 0.048325 0.111272 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108989D+01 0.037383 0.086076 Vib (V=0) 36 0.108459D+01 0.035265 0.081202 Vib (V=0) 37 0.107943D+01 0.033193 0.076429 Vib (V=0) 38 0.107578D+01 0.031724 0.073046 Vib (V=0) 39 0.106865D+01 0.028835 0.066395 Vib (V=0) 40 0.106652D+01 0.027968 0.064399 Vib (V=0) 41 0.106521D+01 0.027434 0.063169 Vib (V=0) 42 0.105572D+01 0.023549 0.054223 Vib (V=0) 43 0.105546D+01 0.023441 0.053974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267043D+08 7.426582 17.100337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000004079 -0.000002114 2 9 -0.000000180 -0.000003002 -0.000001968 3 9 0.000000304 0.000001953 -0.000002374 4 8 0.000000134 0.000001782 0.000000697 5 7 -0.000000301 -0.000001597 0.000003174 6 7 -0.000000063 -0.000000233 -0.000001377 7 7 -0.000000108 0.000000281 0.000004164 8 7 -0.000000267 -0.000001763 0.000005130 9 7 0.000000181 0.000003305 0.000002360 10 6 0.000000063 0.000000018 -0.000000270 11 6 0.000000087 -0.000000503 -0.000002335 12 6 -0.000000146 -0.000001954 0.000001308 13 6 0.000000139 0.000000565 -0.000000863 14 6 0.000000288 0.000001482 -0.000003764 15 6 -0.000000113 -0.000001383 -0.000001740 16 6 -0.000000046 -0.000000999 -0.000001651 17 6 0.000000188 0.000002603 -0.000000639 18 6 -0.000000061 -0.000001517 -0.000000683 19 6 -0.000000002 -0.000000563 -0.000002254 20 6 0.000000318 0.000003090 -0.000001025 21 6 -0.000000549 -0.000002444 0.000003472 22 6 -0.000000375 -0.000003680 -0.000001181 23 6 0.000000205 0.000001507 -0.000001923 24 6 -0.000000057 -0.000000496 -0.000000268 25 6 -0.000000237 0.000000022 0.000005562 26 6 -0.000000095 -0.000001710 0.000000304 27 6 0.000000208 0.000001747 0.000000005 28 6 -0.000000073 -0.000000744 0.000000887 29 6 0.000000162 0.000002700 0.000000754 30 6 0.000000033 0.000001472 0.000001114 31 6 0.000000230 0.000002495 0.000001781 32 1 -0.000000022 -0.000001732 -0.000003172 33 1 -0.000000253 -0.000001953 0.000001961 34 1 -0.000000334 -0.000003369 0.000000528 35 1 0.000000361 0.000002724 -0.000002980 36 1 0.000000350 0.000002091 -0.000004174 37 1 0.000000304 0.000001055 -0.000005268 38 1 0.000000071 0.000001954 0.000002146 39 1 0.000000348 0.000003822 0.000000083 40 1 -0.000000039 -0.000001811 -0.000002841 41 1 0.000000458 0.000004694 -0.000000828 42 1 -0.000000432 -0.000004033 0.000002605 43 1 -0.000000398 -0.000004951 -0.000001093 44 1 -0.000000157 0.000001217 0.000006738 45 1 -0.000000313 -0.000003440 0.000000044 46 1 0.000000231 0.000002661 -0.000000198 47 1 -0.000000202 -0.000001705 0.000001186 48 1 0.000000349 0.000004424 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000163 RMS 0.000000026 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 --- 0.00157 0.00183 0.00262 0.00288 0.00429 Eigenvalues --- 0.00586 0.00849 0.01042 0.01346 0.01379 Eigenvalues --- 0.01414 0.01552 0.01614 0.01699 0.01719 Eigenvalues --- 0.01826 0.01837 0.02166 0.02203 0.02273 Eigenvalues --- 0.02277 0.02306 0.02353 0.02407 0.02488 Eigenvalues --- 0.02615 0.02644 0.02744 0.02815 0.03377 Eigenvalues --- 0.03633 0.03653 0.03806 0.04109 0.04227 Eigenvalues --- 0.04371 0.04442 0.04681 0.04803 0.05176 Eigenvalues --- 0.05340 0.05642 0.06030 0.06761 0.07114 Eigenvalues --- 0.07710 0.07884 0.07963 0.08165 0.09270 Eigenvalues --- 0.09799 0.10479 0.10801 0.11169 0.11461 Eigenvalues --- 0.11607 0.11718 0.11725 0.11873 0.12244 Eigenvalues --- 0.12607 0.13239 0.14018 0.14530 0.15245 Eigenvalues --- 0.16014 0.17260 0.17287 0.17666 0.18020 Eigenvalues --- 0.18274 0.18556 0.19000 0.19134 0.19374 Eigenvalues --- 0.19580 0.19783 0.20823 0.21183 0.21393 Eigenvalues --- 0.22571 0.23151 0.23243 0.23481 0.24185 Eigenvalues --- 0.26549 0.27189 0.27565 0.28584 0.29560 Eigenvalues --- 0.30187 0.30245 0.30484 0.32643 0.33056 Eigenvalues --- 0.33965 0.34496 0.34744 0.34798 0.34906 Eigenvalues --- 0.34993 0.35368 0.35639 0.36222 0.36280 Eigenvalues --- 0.36470 0.36569 0.36842 0.36993 0.37061 Eigenvalues --- 0.37092 0.37297 0.37558 0.37593 0.38436 Eigenvalues --- 0.39285 0.39668 0.40992 0.41269 0.42589 Eigenvalues --- 0.42967 0.43925 0.44646 0.45432 0.46851 Eigenvalues --- 0.47249 0.47274 0.47725 0.48415 0.49233 Eigenvalues --- 0.49460 0.50881 0.52457 0.52636 0.53438 Eigenvalues --- 0.57052 0.60435 1.19975 Angle between quadratic step and forces= 66.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31773 -0.00000 0.00000 -0.00000 -0.00000 3.31773 R2 3.23208 -0.00000 0.00000 -0.00000 -0.00000 3.23208 R3 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R4 2.54020 -0.00000 0.00000 -0.00000 -0.00000 2.54020 R5 2.66881 0.00000 0.00000 0.00000 0.00000 2.66881 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57215 0.00000 0.00000 0.00000 0.00000 2.57215 R8 2.73797 0.00000 0.00000 0.00000 0.00000 2.73797 R9 2.54287 0.00000 0.00000 0.00000 0.00000 2.54287 R10 2.45932 0.00000 0.00000 0.00000 0.00000 2.45932 R11 2.60402 0.00000 0.00000 0.00000 0.00000 2.60402 R12 2.50940 -0.00000 0.00000 -0.00000 -0.00000 2.50940 R13 2.50465 -0.00000 0.00000 -0.00000 -0.00000 2.50465 R14 2.56181 0.00000 0.00000 0.00000 0.00000 2.56181 R15 2.21003 -0.00000 0.00000 -0.00000 -0.00000 2.21003 R16 2.94469 -0.00000 0.00000 -0.00000 -0.00000 2.94469 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R21 2.07086 -0.00000 0.00000 0.00000 0.00000 2.07086 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00000 0.00000 2.76632 R34 2.62171 -0.00000 0.00000 -0.00000 -0.00000 2.62171 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65433 0.00000 0.00000 0.00000 0.00000 2.65433 R41 2.65332 0.00000 0.00000 0.00000 0.00000 2.65332 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61421 R44 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R45 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65257 0.00000 0.00000 0.00000 0.00000 2.65257 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68972 0.00000 0.00000 0.00000 0.00000 2.68972 A1 1.55800 0.00000 0.00000 0.00000 0.00000 1.55800 A2 1.86439 0.00000 0.00000 -0.00000 -0.00000 1.86439 A3 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A4 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A5 2.26726 0.00000 0.00000 0.00000 0.00000 2.26726 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.78027 -0.00000 0.00000 -0.00000 -0.00000 1.78027 A8 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A14 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A15 1.93835 -0.00000 0.00000 -0.00000 -0.00000 1.93835 A16 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95792 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A19 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A20 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A21 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A22 1.89980 -0.00000 0.00000 -0.00000 -0.00000 1.89980 A23 1.87574 -0.00000 0.00000 -0.00000 -0.00000 1.87574 A24 1.89811 0.00000 0.00000 0.00000 0.00000 1.89811 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A27 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A28 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A33 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A34 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A35 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A44 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A45 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A46 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A47 2.19988 0.00000 0.00000 0.00000 0.00000 2.19988 A48 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 A49 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11278 A50 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A51 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A52 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A53 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A54 1.93122 -0.00000 0.00000 0.00000 0.00000 1.93122 A55 2.13639 -0.00000 0.00000 -0.00000 -0.00000 2.13639 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A58 2.10407 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A60 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A61 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08394 A62 2.13116 0.00000 0.00000 -0.00000 -0.00000 2.13116 A63 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A64 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01541 0.00000 0.00000 0.00000 0.00000 2.01541 A67 2.11547 -0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15227 0.00000 0.00000 0.00000 0.00000 2.15227 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A71 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A72 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A75 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A78 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A79 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A80 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A81 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A84 3.14220 0.00000 0.00000 0.00000 0.00000 3.14220 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D5 -2.87997 -0.00000 0.00000 -0.00000 -0.00000 -2.87997 D6 -0.80489 0.00000 0.00000 -0.00000 -0.00000 -0.80490 D7 1.31797 -0.00000 0.00000 -0.00000 -0.00000 1.31797 D8 3.00429 0.00000 0.00000 -0.00000 -0.00000 3.00429 D9 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D10 -1.03728 -0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04833 0.00000 0.00000 0.00000 0.00000 1.04833 D12 3.10297 0.00000 0.00000 0.00000 0.00000 3.10297 D13 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 D14 -2.28177 0.00000 0.00000 -0.00000 -0.00000 -2.28177 D15 -0.22713 -0.00000 0.00000 -0.00000 -0.00000 -0.22713 D16 -0.02262 -0.00000 0.00000 -0.00000 -0.00000 -0.02262 D17 3.12914 -0.00000 0.00000 -0.00000 -0.00000 3.12914 D18 -2.99080 -0.00000 0.00000 0.00000 0.00000 -2.99080 D19 0.16096 -0.00000 0.00000 0.00000 0.00000 0.16096 D20 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D21 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D22 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D23 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D24 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D25 3.12841 -0.00000 0.00000 -0.00000 -0.00000 3.12841 D26 0.01822 0.00000 0.00000 0.00000 0.00000 0.01823 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95120 0.00000 0.00000 -0.00000 -0.00000 -0.95120 D31 1.21843 0.00000 0.00000 -0.00000 -0.00000 1.21843 D32 -3.01937 0.00000 0.00000 -0.00000 -0.00000 -3.01937 D33 -3.01061 -0.00000 0.00000 -0.00000 -0.00000 -3.01061 D34 -0.84099 -0.00000 0.00000 -0.00000 -0.00000 -0.84099 D35 1.20440 -0.00000 0.00000 -0.00000 -0.00000 1.20440 D36 1.14534 -0.00000 0.00000 -0.00000 -0.00000 1.14534 D37 -2.96822 -0.00000 0.00000 -0.00000 -0.00000 -2.96822 D38 -0.92283 -0.00000 0.00000 -0.00000 -0.00000 -0.92283 D39 1.28106 0.00000 0.00000 0.00000 0.00000 1.28106 D40 -0.80557 0.00000 0.00000 0.00000 0.00000 -0.80557 D41 -2.90722 -0.00000 0.00000 0.00000 0.00000 -2.90722 D42 -2.96381 0.00000 0.00000 0.00000 0.00000 -2.96381 D43 1.23274 0.00000 0.00000 0.00000 0.00000 1.23275 D44 -0.86891 -0.00000 0.00000 0.00000 0.00000 -0.86891 D45 -0.84443 0.00000 0.00000 0.00000 0.00000 -0.84443 D46 -2.93106 0.00000 0.00000 0.00000 0.00000 -2.93106 D47 1.25047 0.00000 0.00000 0.00000 0.00000 1.25048 D48 -3.05532 0.00000 0.00000 0.00000 0.00000 -3.05532 D49 0.07511 -0.00000 0.00000 0.00000 0.00000 0.07511 D50 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D51 -1.97931 0.00000 0.00000 0.00000 0.00000 -1.97931 D52 -0.95019 0.00000 0.00000 0.00000 0.00000 -0.95019 D53 2.18023 0.00000 0.00000 0.00000 0.00000 2.18023 D54 1.11698 -0.00000 0.00000 -0.00000 -0.00000 1.11698 D55 -0.98176 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D56 -3.07463 -0.00000 0.00000 -0.00000 -0.00000 -3.07463 D57 -1.06844 0.00000 0.00000 0.00000 0.00000 -1.06844 D58 3.11600 0.00000 0.00000 0.00000 0.00000 3.11600 D59 1.02313 0.00000 0.00000 0.00000 0.00000 1.02313 D60 -3.13247 -0.00000 0.00000 -0.00000 -0.00000 -3.13247 D61 1.05198 -0.00000 0.00000 -0.00000 -0.00000 1.05198 D62 -1.04090 -0.00000 0.00000 -0.00000 -0.00000 -1.04090 D63 1.78015 0.00000 0.00000 -0.00000 -0.00000 1.78015 D64 -1.35703 0.00000 0.00000 -0.00000 -0.00000 -1.35703 D65 -2.32873 -0.00000 0.00000 -0.00000 -0.00000 -2.32873 D66 0.81728 -0.00000 0.00000 -0.00000 -0.00000 0.81728 D67 -0.24790 0.00000 0.00000 -0.00000 -0.00000 -0.24790 D68 2.89811 0.00000 0.00000 -0.00000 -0.00000 2.89811 D69 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D70 3.12791 -0.00000 0.00000 -0.00000 -0.00000 3.12791 D71 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D72 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D73 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13055 D74 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D76 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D77 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D78 -0.00729 -0.00000 0.00000 -0.00000 -0.00000 -0.00729 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D81 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D84 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D85 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00412 D86 3.13269 0.00000 0.00000 -0.00000 -0.00000 3.13269 D87 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D90 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D91 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D92 3.12886 -0.00000 0.00000 -0.00000 -0.00000 3.12886 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D102 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D103 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D104 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D105 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D112 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.308997D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4123 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3557 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3873 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4233 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2669 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8214 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8179 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5589 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9046 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7638 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0018 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2998 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8328 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7492 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1578 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.745 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5022 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0594 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1804 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9775 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5755 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2167 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6317 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7219 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8506 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4719 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7535 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8393 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.628 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0757 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2934 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3897 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7232 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4125 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5638 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3957 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2831 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8423 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1795 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.188 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7791 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2437 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8802 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8752 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6608 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2949 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0438 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1921 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0535 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7543 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3849 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5861 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.029 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6505 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.406 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9406 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4639 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.554 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9779 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4922 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4012 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1065 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5358 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8737 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5905 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4746 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2075 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.316 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9866 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1852 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8282 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9687 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8034 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2279 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8962 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3144 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7894 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8997 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3579 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7423 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6581 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.154 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1878 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0348 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0329 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4592 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3147 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3716 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6981 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.0102 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1171 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.514 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1334 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9082 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4319 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0648 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7868 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7675 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7358 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0137 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2958 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2867 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3604 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2221 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4059 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3569 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.111 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8781 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2629 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2447 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0442 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5711 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4759 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.972 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4996 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8107 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9971 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4954 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1851 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0071 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.623 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0667 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8745 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.3994 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1557 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5715 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8139 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6311 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7847 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3822 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9373 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6469 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0568 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3035 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2335 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4062 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4421 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9181 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9982 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2508 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1636 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2173 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5337 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6209 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4772 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2738 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.639 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9949 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7521 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4265 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8265 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.2038 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0493 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0197 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2162 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4085 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1727 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3675 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9742 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0315 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6268 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4584 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4177 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2096 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6665 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.061 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9287 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7127 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.277 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2361 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.49 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5127 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5554 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.468 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.7065 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2702 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9796 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.106 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1452 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7692 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.891 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0226 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1191 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9672 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.884 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1514 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.093 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8716 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8683 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1277 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.109 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.895 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0122 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9877 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9529 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0472 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.044 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.948 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9601 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.048 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0547 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9429 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9455 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0569 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0389 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9691 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0333 -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 0.323999D+01 0.823524D+01 0.274698D+02 x -0.217086D+01 -0.551778D+01 -0.184053D+02 y -0.116295D+01 -0.295593D+01 -0.985993D+01 z 0.210534D+01 0.535124D+01 0.178498D+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 0.385109D+03 0.570673D+02 0.634959D+02 aniso 0.309286D+03 0.458314D+02 0.509943D+02 xx 0.538990D+03 0.798701D+02 0.888675D+02 yx 0.439899D+02 0.651863D+01 0.725295D+01 yy 0.223376D+03 0.331009D+02 0.368297D+02 zx -0.505329D+02 -0.748821D+01 -0.833176D+01 zy -0.494752D+02 -0.733146D+01 -0.815735D+01 zz 0.392961D+03 0.582308D+02 0.647905D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.72920342 -0.98885503 3.20312989 9 -2.43413156 0.32200796 7.33090433 9 -11.21039556 -0.84781709 7.60139772 8 -2.73330457 0.10658101 -0.71435930 7 -2.55681322 4.68871167 2.56839988 7 2.73212750 -2.09054458 -1.09220554 7 -3.83435962 5.27569514 0.41450454 7 -5.28541879 7.60001209 3.71328908 7 9.73750390 -2.57780345 -13.66475375 6 -2.18988651 0.09426908 1.89851551 6 -0.42763458 -2.21268757 2.39211475 6 -0.81301181 2.57794186 2.58467299 6 -4.61468229 -0.18019622 3.44743442 6 -1.60999177 -4.64853533 1.40612354 6 2.15877668 -1.84086191 1.28627477 6 -4.64101161 -0.05614215 6.08086598 6 -6.94836360 -0.54830652 2.27098972 6 5.25126262 -1.60153374 -1.53462002 6 -6.81276462 -0.26904795 7.52609855 6 -9.18487940 -0.77925193 3.63323837 6 -3.46967708 6.06545959 4.50164352 6 6.62201555 -0.96638570 0.58337894 6 -9.07203910 -0.63384619 6.24705219 6 6.23564111 -1.79690655 -4.11247648 6 -5.43572702 7.03189321 1.21979350 6 8.78366990 -1.30125618 -4.66684271 6 4.61721302 -2.49493455 -6.09579448 6 9.69213657 -1.49682025 -7.11031077 6 5.50384564 -2.69779403 -8.54909144 6 8.05495977 -2.20008231 -9.07847591 6 8.97914015 -2.40670029 -11.59597099 1 -0.21821902 -2.34035502 4.44839942 1 0.66841805 2.92479169 1.18574632 1 0.04502052 2.49855882 4.45694218 1 -1.81922349 -4.56714157 -0.64328970 1 -3.47296889 -4.94877185 2.24588250 1 -0.41961446 -6.26789055 1.87549162 1 -3.43619135 1.76231402 -1.10441347 1 -6.98262668 -0.66392030 0.22464234 1 -6.73802646 -0.15019581 9.56738173 1 -10.98469397 -1.06663430 2.69956789 1 -2.74776181 5.89329484 6.40562337 1 8.60778322 -0.51630079 0.74115573 1 -6.74578211 7.93666849 -0.06015283 1 10.07694466 -0.75404181 -3.17159410 1 2.64787975 -2.87595854 -5.67564395 1 11.66400097 -1.10963536 -7.51514302 1 4.23707984 -3.24014743 -10.06715538 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323999D+01 0.823524D+01 0.274698D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323999D+01 0.823524D+01 0.274698D+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 0.385109D+03 0.570673D+02 0.634959D+02 aniso 0.309286D+03 0.458314D+02 0.509943D+02 xx 0.417767D+03 0.619066D+02 0.688804D+02 yx 0.151075D+01 0.223871D+00 0.249090D+00 yy 0.212652D+03 0.315118D+02 0.350617D+02 zx -0.719192D+02 -0.106573D+02 -0.118579D+02 zy 0.391843D+02 0.580652D+01 0.646062D+01 zz 0.524908D+03 0.777834D+02 0.865457D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7621871648,-1.45563094 32,2.5903812415\F,-3.5616655858,-1.0475821174,1.7189098126\F,-6.947796 4672,-0.9926658268,-1.5219836575\O,-0.80776032,0.3985279644,-1.1945128 778\N,-2.257175156,1.9967865703,0.8672036599\N,1.6008833576,-1.0231777 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